3B59

crystal structure of the mn(ii)-bound glyoxalase from novosphingobium aromaticivorans

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 70
  • Norm. En. per Res.: -3.2929
• Hub Node: A(4)

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-B	-13.0503	-67.2496	-128.92	-209.2199	70	3	3	5417	4	18	19
A-C	-7.5035	23.1486	-81.4719	-65.8268	79	4	2	4170	0	6	4
A-D	-29.3558	8.5355	-44.7677	-65.5881	45	3	2	2049	2	15	24
A-E	-13.7831	20.406	-37.1287	-30.5058	42	1	2	1826	2	19	24
B-C	-13.2195	-2.4943	-23.0669	-38.7807	29	1	1	1401	1	14	19
B-E	-18.3545	22.4567	-101.287	-97.1849	82	5	2	5091	0	6	5
B-F	-19.492	22.1063	-46.0579	-43.4436	45	2	2	2031	2	17	25
C-D	-22.782	-75.7469	-131.974	-230.5029	70	3	3	5474	4	18	17
C-F	-20.7537	20.5808	-42.3613	-42.5342	41	2	2	2090	1	18	22
D-E	-31.9492	11.9925	-43.4538	-63.4105	45	2	2	2079	2	20	26
D-F	0.0	26.0653	-95.5843	-69.519	81	3	2	4826	0	6	5
E-F	-20.1022	-73.1694	-123.33	-216.6016	70	1	3	5197	4	18	17

Interface residues

• A-B: ALA213A, ALA213B, ARG134A, ARG134B, ARG211A, ARG211B, ARG215A, ARG215B, ARG229A, ARG229B, ASN234A, ASN234B, ASP207A, ASP207B, ASP208A, ASP208B, ASP275A, ASP275B, GLN276A, GLN276B, GLU253A, GLU253B, GLY212A, GLY212B, GLY226A, GLY226B, GLY228A, GLY228B, GLY278A, GLY278B, GLY280A, GLY280B, HIS214A, HIS214B, HIS230A, HIS230B, ILE223A, ILE223B, ILE279A, ILE279B, LEU216A, LEU216B, LYS217A, LYS217B, PHE240A, PHE240B, PRO227A, PRO227B, PRO271A, PRO271B, SER205A, SER205B, SER238A, SER238B, THR231A, THR231B, THR236A, THR236B, THR281A, THR281B, TRP135A, TRP135B, TRP277A, TRP277B, VAL206A, VAL206B, VAL218A, VAL218B, VAL273A, VAL273B
• A-C: ALA270A, ALA270C, ARG229C, ASN151A, ASN197A, ASN197C, ASP173A, ASP173C, ASP275A, ASP275C, GLN276A, GLN276C, GLN285A, GLN285C, GLY172A, GLY172C, GLY192A, GLY192C, GLY228C, GLY278A, GLY278C, GLY280A, GLY280C, GLY282A, GLY282C, GLY283A, GLY283C, HIS148A, HIS148C, HIS152A, HIS152C, HIS267A, HIS267C, HIS289A, HIS289C, ILE279A, ILE279C, LEU171A, LEU171C, LEU190A, LEU190C, LEU287A, LEU287C, PHE174A, PHE174C, PHE237A, PHE237C, PRO150A, PRO150C, PRO191A, PRO191C, PRO193A, PRO193C, PRO269A, PRO269C, PRO271A, PRO271C, PRO284A, PRO284C, PRO288A, PRO288C, PRO290A, PRO290C, SER149A, SER149C, THR281A, THR281C, THR286A, THR286C, TRP225A, TRP225C, TRP277A, TRP277C, VAL266A, VAL266C, VAL268A, VAL268C, VAL273A, VAL273C
• A-D: ALA21D, ALA24D, ALA27D, ARG211D, ARG215D, ASN63A, ASP18A, ASP20D, ASP222A, ASP222D, ASP28D, ASP61A, GLN285A, GLU136D, GLU37D, GLU62A, GLY220D, GLY224A, GLY244A, GLY245A, GLY282A, GLY283A, HIS214D, HIS289A, HIS291A, ILE223A, LEU287A, LYS17A, LYS217D, LYS219D, LYS23D, PHE25D, PHE44D, PRO243A, PRO284A, PRO288A, PRO290A, PRO34D, THR242A, THR281A, THR286A, TRP135D, VAL218D, VAL241A, VAL29D
• A-E: ALA21A, ALA24A, ALA27A, ARG211A, ARG215A, ASN63E, ASP18E, ASP222A, ASP222E, ASP28A, ASP61E, GLN285E, GLU136A, GLU62E, GLY220A, GLY224E, GLY244E, GLY245E, GLY282E, GLY283E, HIS214A, HIS289E, HIS291E, ILE221E, ILE223E, LEU287E, LYS17E, LYS217A, LYS219A, LYS23A, PRO243E, PRO284E, PRO288E, PRO290E, PRO34A, THR242E, THR281E, THR286E, TRP135A, VAL218A, VAL241E, VAL247E
• B-C: ALA24B, ALA27B, ARG211B, ARG215B, ASN63C, ASP222B, ASP222C, ASP28B, GLN285C, GLY220B, GLY224C, GLY244C, GLY245C, GLY283C, HIS214B, HIS289C, HIS291C, LEU287C, LYS17C, LYS217B, LYS219B, LYS23B, PRO284C, PRO288C, PRO290C, PRO34B, THR286C, VAL218B, VAL241C
• B-E: ALA270B, ALA270E, ARG229B, ASN197B, ASN197E, ASP173B, ASP173E, ASP275B, ASP275E, GLN276B, GLN276E, GLN285B, GLN285E, GLY172B, GLY172E, GLY192B, GLY192E, GLY226E, GLY228B, GLY228E, GLY278B, GLY278E, GLY280B, GLY280E, GLY282B, GLY282E, GLY283B, GLY283E, HIS148B, HIS148E, HIS152B, HIS152E, HIS267B, HIS267E, HIS289B, HIS289E, ILE279B, ILE279E, LEU171B, LEU171E, LEU190B, LEU190E, LEU287B, LEU287E, PHE174B, PHE174E, PHE237B, PHE237E, PRO150B, PRO150E, PRO191B, PRO191E, PRO193B, PRO193E, PRO227E, PRO269B, PRO269E, PRO271B, PRO271E, PRO284B, PRO284E, PRO288B, PRO288E, PRO290B, PRO290E, SER149B, SER149E, THR231B, THR281B, THR281E, THR286B, THR286E, TRP225B, TRP225E, TRP277B, TRP277E, VAL266B, VAL266E, VAL268B, VAL268E, VAL273B, VAL273E
• B-F: ALA24F, ALA27F, ARG211F, ARG215F, ASN63B, ASP18B, ASP20F, ASP222B, ASP222F, ASP28F, ASP61B, GLN285B, GLU136F, GLU62B, GLY220F, GLY224B, GLY244B, GLY245B, GLY282B, GLY283B, HIS214F, HIS289B, HIS291B, ILE221B, ILE223B, LEU287B, LYS17B, LYS217F, LYS219F, LYS23F, PHE246B, PHE25F, PHE44F, PRO243B, PRO284B, PRO288B, PRO290B, PRO34F, THR242B, THR286B, TRP135F, VAL218F, VAL241B, VAL247B, VAL29F
• C-D: ALA213C, ALA213D, ARG134C, ARG134D, ARG211C, ARG211D, ARG215C, ARG215D, ARG229C, ARG229D, ASN234C, ASN234D, ASP207C, ASP207D, ASP208C, ASP208D, ASP275C, ASP275D, GLN276C, GLN276D, GLU253C, GLU253D, GLY212C, GLY212D, GLY226C, GLY226D, GLY228C, GLY228D, GLY278C, GLY278D, GLY280C, GLY280D, HIS214C, HIS214D, HIS230C, HIS230D, ILE223C, ILE223D, ILE279C, ILE279D, LEU216C, LEU216D, LYS217C, LYS217D, PHE240C, PHE240D, PRO227C, PRO227D, PRO271C, PRO271D, SER205C, SER205D, SER238C, SER238D, THR231C, THR231D, THR236C, THR236D, THR281C, THR281D, TRP135C, TRP135D, TRP277C, TRP277D, VAL206C, VAL206D, VAL218C, VAL218D, VAL273C, VAL273D
• C-F: ALA21C, ALA24C, ALA27C, ARG211C, ARG215C, ASN63F, ASP18F, ASP20C, ASP222C, ASP222F, ASP28C, ASP61F, GLN285F, GLU62F, GLY220C, GLY224F, GLY244F, GLY245F, GLY282F, GLY283F, HIS214C, HIS289F, HIS291F, ILE223F, LEU287F, LYS17F, LYS217C, LYS219C, LYS23C, PHE25C, PRO243F, PRO284F, PRO288F, PRO290F, THR242F, THR281F, THR286F, TRP135C, VAL218C, VAL241F, VAL247F
• D-E: ALA21E, ALA24E, ALA27E, ARG211E, ARG215E, ASN63D, ASP18D, ASP20E, ASP222D, ASP222E, ASP28E, ASP61D, GLN285D, GLU62D, GLY137E, GLY212E, GLY220D, GLY220E, GLY224D, GLY244D, GLY245D, GLY283D, HIS214E, HIS289D, HIS291D, ILE221D, ILE223D, LEU287D, LYS17D, LYS217E, LYS219E, LYS23E, PHE25E, PHE44E, PRO243D, PRO284D, PRO288D, PRO34E, THR242D, THR286D, TRP135E, VAL218E, VAL241D, VAL247D, VAL29E
• D-F: ALA270D, ALA270F, ARG229D, ARG229F, ASN151D, ASN197D, ASN197F, ASP173D, ASP173F, ASP275D, ASP275F, GLN276D, GLN276F, GLN285D, GLN285F, GLY172D, GLY172F, GLY192D, GLY192F, GLY228D, GLY228F, GLY278D, GLY278F, GLY280D, GLY280F, GLY282D, GLY282F, GLY283D, GLY283F, HIS148D, HIS148F, HIS152D, HIS152F, HIS230F, HIS267D, HIS267F, HIS289D, HIS289F, ILE279D, ILE279F, LEU171D, LEU171F, LEU190D, LEU190F, LEU287D, LEU287F, PHE174D, PHE174F, PHE237D, PHE237F, PRO150D, PRO150F, PRO191D, PRO191F, PRO193D, PRO269D, PRO269F, PRO271D, PRO271F, PRO284D, PRO284F, PRO288D, PRO288F, PRO290D, PRO290F, SER149D, SER149F, THR281D, THR281F, THR286D, THR286F, TRP225D, TRP225F, TRP277D, TRP277F, VAL266D, VAL266F, VAL268D, VAL268F, VAL273D, VAL273F
• E-F: ALA213E, ALA213F, ARG134E, ARG134F, ARG211E, ARG211F, ARG215E, ARG215F, ARG229E, ARG229F, ASN234E, ASN234F, ASP207E, ASP207F, ASP208E, ASP208F, ASP275E, ASP275F, GLN276E, GLN276F, GLU253E, GLU253F, GLY212E, GLY212F, GLY226E, GLY226F, GLY228E, GLY228F, GLY278E, GLY278F, GLY280E, GLY280F, HIS214E, HIS214F, HIS230E, HIS230F, ILE223E, ILE223F, ILE279E, ILE279F, LEU216E, LEU216F, LYS217E, LYS217F, PHE240E, PHE240F, PRO227E, PRO227F, PRO271E, PRO271F, SER205E, SER205F, SER238E, SER238F, THR231E, THR231F, THR236E, THR236F, THR281E, THR281F, TRP135E, TRP135F, TRP277E, TRP277F, VAL206E, VAL206F, VAL218E, VAL218F, VAL273E, VAL273F