3HDQ

crystal structure of udp-galactopyranose mutase (oxidized form) in complex with substrate

• Total interactions analyzed: 45
• Total true interactions: 24
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 12
  • Norm. En. per Res.: -5.0244
• Hub Node: A(5)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-D	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	0	0
A-E	-11.2782	2.4818	-13.976	-22.7723	11	1	0	373	2	10	12
A-G	-32.1598	-33.9052	-156.757	-222.822	86	6	2	6549	3	30	24
A-I	-83.4143	-133.6338	-312.361	-529.4091	119	8	5	12149	15	46	39
A-J	-35.2044	-34.8166	-152.15	-222.171	86	8	2	6438	2	30	22
B-C	-23.465	-28.2487	-144.982	-196.6957	85	6	2	6211	2	28	21
B-F	-9.429	-4.0104	-13.958	-27.3974	11	0	0	377	2	10	12
B-G	-33.7477	-27.9249	-152.031	-213.7036	87	5	2	6550	2	30	24
B-H	-78.3892	-121.5861	-310.385	-510.3603	117	10	7	12376	16	45	39
C-D	0.0	18.4421	-10.2188	8.2233	8	0	0	309	0	10	12
C-F	-44.7151	-92.8708	-274.059	-411.6449	112	9	4	11302	13	46	39
C-H	0.0	0.0	-0.0008	-0.0008	2	0	0	3	0	0	0
C-J	-35.694	-38.8649	-147.358	-221.9169	86	7	2	6335	2	29	21
D-F	-41.8107	-38.78	-157.647	-238.2377	85	8	2	6418	2	28	21
D-I	-30.3787	-37.2026	-156.26	-223.8413	87	8	2	6508	3	30	22
D-J	-59.0389	-100.6458	-269.924	-429.6087	110	6	7	10815	13	42	37
E-G	-66.9562	-102.3487	-290.506	-459.8109	115	4	6	11419	13	44	40
E-H	-42.1552	-35.9327	-156.658	-234.7459	88	7	2	6636	2	30	22
E-I	-30.4169	-35.9943	-157.276	-223.6872	85	7	2	6698	3	31	23
F-H	-44.3463	-42.7563	-154.054	-241.1566	88	10	2	6458	3	29	21
F-J	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
G-H	-35.0462	-13.4579	-11.7888	-60.2929	12	5	0	422	2	10	13
G-I	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
I-J	-16.9202	-1.6486	-10.6022	-29.1709	11	1	0	347	1	10	12

Interface residues

• A-D: ARG316A, ARG316D
• A-E: ASP285A, ASP285E, GLN319A, GLN319E, HIS284A, HIS284E, HIS317A, HIS317E, HIS318A, HIS318E, THR286E
• A-G: ALA211G, ALA216G, ALA302A, ARG105G, ARG110G, ARG131A, ARG202G, ARG205G, ARG208G, ARG280A, ARG316G, ARG328A, ASN125G, ASN130A, ASN130G, ASN136A, ASN136G, ASN204G, ASN207G, ASN299A, ASN90G, ASP116A, ASP127A, ASP127G, ASP170A, ASP206G, ASP212G, ASP285A, ASP300A, GLN108G, GLN118A, GLN141G, GLN215G, GLN319A, GLU103G, GLU282A, GLU287A, GLU96G, GLY117A, GLY134A, HIS284A, HIS318A, HIS88G, LEU119A, LEU120A, LEU126G, LEU132A, LEU135A, LEU137A, LEU137G, LEU171A, LEU219G, LEU289A, LEU290A, LYS174A, LYS182A, LYS92G, MET217G, PHE140G, PHE145A, PHE210G, PHE95G, PRO106G, SER114A, SER139G, SER99G, THR138G, THR203G, THR213G, THR286A, THR89G, TRP104G, TYR107G, TYR133A, TYR214G, TYR297A, TYR301A, TYR303A, TYR324A, TYR326A, VAL115A, VAL129A, VAL142G, VAL149A, VAL306A, VAL322A
• A-I: ALA247A, ALA75A, ALA75I, ARG224A, ARG224I, ARG244A, ARG244I, ARG316A, ARG316I, ARG54A, ARG54I, ARG60A, ARG60I, ARG61A, ARG61I, ASN228I, ASN234A, ASN234I, ASN240A, ASN240I, ASP242A, ASP242I, ASP248A, ASP248I, ASP285A, ASP285I, ASP59A, ASP59I, ASP73A, ASP73I, ASP74A, ASP74I, CYS71A, CYS71I, GLN227A, GLN227I, GLN315A, GLN315I, GLN319A, GLN319I, GLU103A, GLU103I, GLU245A, GLU245I, GLU26A, GLU287A, GLU287I, GLY29A, GLY29I, GLY76A, GLY76I, HIS220A, HIS220I, HIS317A, HIS317I, HIS318A, HIS318I, HIS63A, HIS63I, ILE235A, ILE235I, ILE246A, ILE246I, ILE250A, ILE250I, ILE57A, ILE57I, ILE64A, ILE64I, ILE79A, ILE79I, LEU219A, LEU219I, LEU230A, LEU230I, LEU239A, LEU239I, LEU56A, LEU56I, LEU78A, LEU78I, LYS236A, LYS236I, LYS28A, LYS28I, MET238A, MET238I, PHE249A, PHE249I, PHE252I, PHE30A, PHE30I, PRO233A, PRO233I, PRO251A, PRO251I, PRO62A, PRO62I, SER231A, SER231I, SER232A, SER232I, SER27A, SER27I, THR223I, THR241A, THR241I, TYR69A, TYR69I, TYR72A, TYR72I, VAL237A, VAL237I, VAL55A, VAL55I, VAL58A, VAL58I, VAL77A, VAL77I
• A-J: ALA211A, ALA216A, ALA302J, ARG105A, ARG110A, ARG131J, ARG202A, ARG205A, ARG208A, ARG280J, ARG316A, ARG328J, ASN125A, ASN130A, ASN130J, ASN136A, ASN136J, ASN204A, ASN207A, ASN299J, ASN90A, ASP116J, ASP127A, ASP127J, ASP170J, ASP206A, ASP212A, ASP285J, ASP300J, GLN108A, GLN118J, GLN141A, GLN215A, GLN319J, GLU103A, GLU282J, GLU287J, GLU96A, GLY117J, GLY134J, HIS284J, HIS318J, LEU119J, LEU120J, LEU126A, LEU132J, LEU135J, LEU137A, LEU137J, LEU171J, LEU219A, LEU289J, LEU290J, LYS174J, LYS182J, LYS92A, MET217A, PHE140A, PHE145J, PHE210A, PHE95A, PRO106A, PRO298J, SER114J, SER139A, SER99A, THR138A, THR203A, THR213A, THR286J, THR89A, TRP104A, TYR107A, TYR133J, TYR214A, TYR297J, TYR301J, TYR303J, TYR324J, TYR326J, VAL115J, VAL129J, VAL142A, VAL149J, VAL306J, VAL322J
• B-C: ALA211C, ALA216C, ALA302B, ARG105C, ARG110C, ARG131B, ARG202C, ARG205C, ARG208C, ARG280B, ARG316C, ARG328B, ASN125C, ASN130B, ASN130C, ASN136B, ASN136C, ASN204C, ASN207C, ASN299B, ASN90C, ASP116B, ASP127B, ASP127C, ASP170B, ASP206C, ASP212C, ASP285B, ASP300B, GLN108C, GLN118B, GLN141C, GLN215C, GLN319B, GLU103C, GLU282B, GLU287B, GLU96C, GLY117B, GLY134B, GLY314C, HIS284B, HIS318B, LEU119B, LEU120B, LEU126C, LEU132B, LEU135B, LEU137B, LEU137C, LEU171B, LEU219C, LEU289B, LEU290B, LYS174B, LYS182B, LYS92C, MET217C, PHE140C, PHE145B, PHE210C, PHE95C, PRO106C, SER114B, SER139C, THR138C, THR203C, THR213C, THR286B, THR89C, TRP104C, TYR107C, TYR133B, TYR214C, TYR297B, TYR301B, TYR303B, TYR324B, TYR326B, VAL115B, VAL129B, VAL142C, VAL149B, VAL306B, VAL322B
• B-F: ASP285B, ASP285F, GLN319B, GLN319F, HIS284B, HIS284F, HIS317B, HIS317F, HIS318B, HIS318F, THR286B
• B-G: ALA211B, ALA216B, ALA302G, ARG105B, ARG110B, ARG131G, ARG202B, ARG205B, ARG208B, ARG280G, ARG316B, ARG328G, ASN125B, ASN130B, ASN130G, ASN136B, ASN136G, ASN204B, ASN207B, ASN299G, ASN90B, ASP116G, ASP127B, ASP127G, ASP170G, ASP206B, ASP212B, ASP285G, ASP300G, GLN108B, GLN118G, GLN141B, GLN215B, GLU103B, GLU282G, GLU287G, GLU96B, GLY117G, GLY134G, HIS281G, HIS284G, HIS318G, HIS88B, LEU119G, LEU120G, LEU126B, LEU132G, LEU135G, LEU137B, LEU137G, LEU171G, LEU219B, LEU289G, LEU290G, LYS174G, LYS182G, LYS92B, MET217B, PHE140B, PHE145G, PHE210B, PHE95B, PRO106B, PRO298G, SER114G, SER139B, SER99B, THR138B, THR203B, THR213B, THR286G, THR89B, TRP104B, TYR107B, TYR133G, TYR214B, TYR297G, TYR301G, TYR303G, TYR324G, TYR326G, VAL115G, VAL129G, VAL142B, VAL149G, VAL306G, VAL322G
• B-H: ALA247B, ALA75B, ALA75H, ARG224B, ARG224H, ARG244B, ARG316B, ARG316H, ARG54B, ARG54H, ARG60B, ARG60H, ARG61B, ARG61H, ASN234B, ASN234H, ASN240B, ASN240H, ASP242B, ASP242H, ASP248B, ASP248H, ASP285B, ASP285H, ASP59B, ASP59H, ASP73B, ASP73H, ASP74B, ASP74H, CYS71B, CYS71H, GLN227B, GLN227H, GLN315B, GLN315H, GLN319B, GLN319H, GLU103B, GLU103H, GLU245B, GLU245H, GLU287B, GLU287H, GLY29B, GLY29H, GLY76B, GLY76H, HIS220B, HIS220H, HIS317B, HIS317H, HIS318B, HIS318H, HIS63B, HIS63H, ILE235B, ILE235H, ILE246B, ILE246H, ILE250B, ILE250H, ILE57B, ILE57H, ILE64B, ILE64H, ILE79B, LEU219B, LEU219H, LEU230B, LEU230H, LEU239B, LEU239H, LEU56B, LEU56H, LEU78B, LEU78H, LYS236B, LYS236H, LYS28B, LYS28H, MET238B, MET238H, PHE249B, PHE249H, PHE252H, PHE30B, PHE30H, PRO233B, PRO233H, PRO251B, PRO251H, PRO62B, PRO62H, SER231B, SER231H, SER232B, SER232H, SER27B, SER27H, THR223B, THR223H, THR241B, THR241H, TYR243B, TYR69B, TYR69H, TYR72B, TYR72H, VAL237B, VAL237H, VAL55B, VAL55H, VAL58B, VAL58H, VAL77B, VAL77H
• C-D: ASP285C, ASP285D, GLN319C, GLN319D, HIS284C, HIS284D, HIS318C, HIS318D
• C-F: ALA75C, ALA75F, ARG224C, ARG224F, ARG316C, ARG316F, ARG54C, ARG54F, ARG60C, ARG60F, ARG61C, ARG61F, ASN234C, ASN234F, ASN240C, ASN240F, ASP242C, ASP242F, ASP248C, ASP248F, ASP285C, ASP285F, ASP59C, ASP59F, ASP73C, ASP73F, ASP74C, ASP74F, CYS71C, CYS71F, GLN227C, GLN227F, GLN315C, GLN315F, GLN319C, GLN319F, GLU103C, GLU103F, GLU245C, GLU245F, GLU287C, GLU287F, GLY29C, GLY29F, GLY76C, GLY76F, HIS220C, HIS220F, HIS317C, HIS317F, HIS318C, HIS318F, HIS63C, HIS63F, ILE235C, ILE235F, ILE246C, ILE246F, ILE250C, ILE250F, ILE57C, ILE57F, ILE64C, ILE64F, ILE79C, LEU219C, LEU219F, LEU230C, LEU230F, LEU239C, LEU239F, LEU56C, LEU56F, LEU78C, LEU78F, LYS236C, LYS236F, LYS28C, LYS28F, MET238C, MET238F, PHE249C, PHE249F, PHE252F, PHE30C, PHE30F, PRO233C, PRO233F, PRO251C, PRO251F, PRO62C, PRO62F, SER231C, SER231F, SER232C, SER232F, THR223C, THR241C, THR241F, TYR243F, TYR69C, TYR69F, TYR72C, TYR72F, VAL237C, VAL237F, VAL55C, VAL55F, VAL58C, VAL58F, VAL77C, VAL77F
• C-H: ARG316C, ARG316H
• C-J: ALA211J, ALA216J, ALA302C, ARG105J, ARG110J, ARG131C, ARG202J, ARG205J, ARG208J, ARG280C, ARG316J, ARG328C, ASN125J, ASN130C, ASN130J, ASN136C, ASN136J, ASN204J, ASN207J, ASN299C, ASN90J, ASP116C, ASP127C, ASP127J, ASP170C, ASP206J, ASP212J, ASP285C, ASP300C, GLN108J, GLN118C, GLN141J, GLN215J, GLN319C, GLU103J, GLU282C, GLU287C, GLU96J, GLY117C, GLY134C, HIS284C, HIS318C, LEU119C, LEU120C, LEU126J, LEU132C, LEU135C, LEU137C, LEU137J, LEU171C, LEU219J, LEU289C, LEU290C, LYS174C, LYS182C, LYS92J, MET217J, PHE140J, PHE145C, PHE210J, PHE95J, PRO106J, PRO298C, SER114C, SER139J, THR128C, THR138J, THR203J, THR213J, THR286C, THR89J, TRP104J, TYR107J, TYR133C, TYR214J, TYR297C, TYR301C, TYR303C, TYR324C, TYR326C, VAL115C, VAL129C, VAL142J, VAL149C, VAL306C, VAL322C
• D-F: ALA211F, ALA216F, ALA302D, ARG105F, ARG110F, ARG131D, ARG202F, ARG205F, ARG208F, ARG280D, ARG316F, ARG328D, ASN125F, ASN130D, ASN130F, ASN136D, ASN136F, ASN204F, ASN207F, ASN299D, ASN90F, ASP116D, ASP127D, ASP127F, ASP170D, ASP206F, ASP212F, ASP285D, ASP300D, GLN108F, GLN118D, GLN141F, GLN215F, GLU103F, GLU282D, GLU287D, GLU96F, GLY117D, GLY134D, HIS109F, HIS284D, HIS318D, HIS88F, LEU119D, LEU120D, LEU126F, LEU132D, LEU135D, LEU137D, LEU137F, LEU171D, LEU219F, LEU289D, LYS174D, LYS182D, LYS92F, MET217F, PHE140F, PHE145D, PHE210F, PHE87F, PHE95F, PRO106F, SER114D, SER139F, THR138F, THR203F, THR213F, THR286D, THR89F, TRP104F, TYR107F, TYR133D, TYR214F, TYR297D, TYR301D, TYR303D, TYR324D, TYR326D, VAL115D, VAL129D, VAL142F, VAL149D, VAL306D, VAL322D
• D-I: ALA211D, ALA216D, ALA302I, ARG105D, ARG110D, ARG131I, ARG202D, ARG205D, ARG208D, ARG280I, ARG316D, ARG328I, ASN125D, ASN130D, ASN130I, ASN136D, ASN136I, ASN204D, ASN207D, ASN299I, ASN90D, ASP116I, ASP127D, ASP127I, ASP170I, ASP206D, ASP212D, ASP285I, ASP300I, GLN108D, GLN118I, GLN141D, GLN215D, GLN319I, GLU103D, GLU282I, GLU287I, GLU96D, GLY117I, GLY134I, HIS109D, HIS284I, HIS318I, HIS88D, LEU119I, LEU120I, LEU126D, LEU132I, LEU135I, LEU137D, LEU137I, LEU171I, LEU219D, LEU289I, LEU290I, LYS174I, LYS182I, LYS92D, MET217D, PHE140D, PHE145I, PHE210D, PHE87D, PHE95D, PRO106D, SER114I, SER139D, THR138D, THR203D, THR213D, THR286I, THR89D, TRP104D, TYR107D, TYR133I, TYR214D, TYR297I, TYR301I, TYR303I, TYR324I, TYR326I, VAL115I, VAL129I, VAL142D, VAL149I, VAL306I, VAL322I
• D-J: ALA75D, ALA75J, ARG224D, ARG224J, ARG316D, ARG316J, ARG54D, ARG54J, ARG60D, ARG60J, ARG61D, ARG61J, ASN234D, ASN234J, ASN240D, ASN240J, ASP242D, ASP242J, ASP248D, ASP248J, ASP285D, ASP285J, ASP59D, ASP59J, ASP73D, ASP73J, ASP74D, ASP74J, CYS71D, CYS71J, GLN227D, GLN227J, GLN315D, GLN315J, GLN319D, GLN319J, GLU103D, GLU103J, GLU245D, GLU245J, GLU287D, GLU287J, GLY29D, GLY29J, GLY76D, GLY76J, HIS220D, HIS220J, HIS317D, HIS317J, HIS318D, HIS318J, HIS63D, HIS63J, ILE235D, ILE235J, ILE246D, ILE246J, ILE250D, ILE250J, ILE57D, ILE57J, ILE64D, ILE64J, ILE79D, ILE79J, LEU219D, LEU219J, LEU230D, LEU230J, LEU239D, LEU239J, LEU56D, LEU56J, LEU78D, LEU78J, LYS236D, LYS236J, MET238D, MET238J, PHE249D, PHE249J, PHE30D, PHE30J, PRO233D, PRO233J, PRO251D, PRO251J, PRO62D, PRO62J, SER231D, SER231J, SER232D, SER232J, THR223D, THR223J, THR241D, THR241J, TYR69D, TYR69J, TYR72D, TYR72J, VAL237D, VAL237J, VAL55D, VAL55J, VAL58D, VAL58J, VAL77D, VAL77J
• E-G: ALA247G, ALA75E, ALA75G, ARG224E, ARG224G, ARG316E, ARG316G, ARG54E, ARG54G, ARG60E, ARG60G, ARG61E, ARG61G, ASN234E, ASN234G, ASN240E, ASN240G, ASP242E, ASP242G, ASP248E, ASP248G, ASP285E, ASP285G, ASP59E, ASP59G, ASP73E, ASP73G, ASP74E, ASP74G, CYS71E, CYS71G, GLN227E, GLN227G, GLN315E, GLN315G, GLN319E, GLN319G, GLU103E, GLU103G, GLU245E, GLU245G, GLU287E, GLU287G, GLY29E, GLY29G, GLY76E, GLY76G, HIS220E, HIS220G, HIS317E, HIS317G, HIS318E, HIS318G, HIS63E, HIS63G, ILE235E, ILE235G, ILE246E, ILE246G, ILE250E, ILE250G, ILE57E, ILE57G, ILE64E, ILE64G, ILE79E, ILE79G, LEU219E, LEU219G, LEU230E, LEU230G, LEU239E, LEU239G, LEU56E, LEU56G, LEU78E, LEU78G, LYS236E, LYS236G, LYS28E, LYS28G, MET238E, MET238G, PHE249E, PHE249G, PHE30E, PHE30G, PRO233E, PRO233G, PRO251E, PRO251G, PRO62E, PRO62G, SER231E, SER231G, SER232E, SER232G, SER27E, SER27G, THR223E, THR223G, THR241E, THR241G, TYR69E, TYR69G, TYR72E, TYR72G, VAL237E, VAL237G, VAL55E, VAL55G, VAL58E, VAL58G, VAL77E, VAL77G
• E-H: ALA211E, ALA216E, ALA302H, ARG105E, ARG110E, ARG131H, ARG202E, ARG205E, ARG208E, ARG280H, ARG316E, ARG328H, ASN125E, ASN130E, ASN130H, ASN136E, ASN136H, ASN204E, ASN207E, ASN299H, ASN90E, ASP116H, ASP127E, ASP127H, ASP170H, ASP206E, ASP212E, ASP285H, ASP300H, GLN108E, GLN118H, GLN141E, GLN215E, GLN319H, GLU103E, GLU282H, GLU287H, GLU96E, GLY117H, GLY134H, HIS109E, HIS284H, HIS318H, HIS88E, LEU119H, LEU120H, LEU126E, LEU132H, LEU135H, LEU137E, LEU137H, LEU171H, LEU219E, LEU289H, LEU290H, LYS174H, LYS182H, LYS92E, MET217E, PHE140E, PHE145H, PHE210E, PHE87E, PHE95E, PRO106E, SER114H, SER139E, THR128H, THR138E, THR203E, THR213E, THR286H, THR89E, TRP104E, TYR107E, TYR133H, TYR214E, TYR297H, TYR301H, TYR303H, TYR324H, TYR326H, VAL115H, VAL129H, VAL142E, VAL149H, VAL306H, VAL322H
• E-I: ALA211I, ALA216I, ALA302E, ARG105I, ARG110I, ARG131E, ARG202I, ARG205I, ARG208I, ARG280E, ARG316I, ARG328E, ASN125I, ASN130E, ASN130I, ASN136E, ASN136I, ASN204I, ASN207I, ASN299E, ASN90I, ASP116E, ASP127E, ASP127I, ASP170E, ASP206I, ASP212I, ASP285E, ASP300E, GLN108I, GLN118E, GLN141I, GLN215I, GLN319E, GLU103I, GLU282E, GLU287E, GLU96I, GLY117E, GLY134E, HIS109I, HIS284E, HIS318E, LEU119E, LEU120E, LEU126I, LEU132E, LEU135E, LEU137E, LEU137I, LEU171E, LEU219I, LEU289E, LEU290E, LYS174E, LYS182E, LYS92I, MET217I, PHE140I, PHE145E, PHE210I, PHE95I, PRO106I, SER114E, SER139I, THR138I, THR203I, THR213I, THR286E, THR89I, TRP104I, TYR107I, TYR133E, TYR214I, TYR297E, TYR301E, TYR303E, TYR324E, TYR326E, VAL115E, VAL129E, VAL142I, VAL149E, VAL306E, VAL322E
• F-H: ALA211H, ALA216H, ALA302F, ARG105H, ARG110H, ARG131F, ARG202H, ARG205H, ARG208H, ARG280F, ARG316H, ARG328F, ASN125H, ASN130F, ASN130H, ASN136F, ASN136H, ASN204H, ASN207H, ASN299F, ASN90H, ASP116F, ASP127F, ASP127H, ASP170F, ASP206H, ASP212H, ASP285F, ASP300F, GLN108H, GLN118F, GLN141H, GLN215H, GLN319F, GLU103H, GLU282F, GLU287F, GLU96H, GLY117F, GLY134F, HIS109H, HIS284F, HIS318F, HIS88H, LEU119F, LEU120F, LEU126H, LEU132F, LEU135F, LEU137F, LEU137H, LEU171F, LEU219H, LEU289F, LEU290F, LYS174F, LYS182F, LYS92H, MET217H, PHE140H, PHE145F, PHE210H, PHE87H, PHE95H, PRO106H, SER114F, SER139H, SER99H, THR138H, THR203H, THR213H, THR286F, THR89H, TRP104H, TYR107H, TYR133F, TYR214H, TYR297F, TYR301F, TYR303F, TYR324F, TYR326F, VAL115F, VAL129F, VAL142H, VAL149F, VAL306F, VAL322F
• F-J: ARG316F, ARG316J
• G-H: ASP285G, ASP285H, GLN319G, GLN319H, HIS284G, HIS284H, HIS317G, HIS317H, HIS318G, HIS318H, THR286G, THR286H
• G-I: ARG316G, ARG316I
• I-J: ASP285I, ASP285J, GLN319I, GLN319J, HIS284I, HIS284J, HIS317I, HIS317J, HIS318I, HIS318J, THR286J