3GRK

crystal structure of short chain dehydrogenase reductase sdr glucose-ribitol dehydrogenase from brucella melitensis

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 54
  • Norm. En. per Res.: -5.2274
• Hub Node: A(3)

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	-92.3584	6.8712	-200.414	-285.9013	56	16	4	6555	0	8	7
A-C	-104.4855	-84.6895	-522.704	-711.879	152	29	30	19753	7	28	34
A-D	-90.3649	-152.3703	-488.974	-731.7092	148	16	15	18867	12	36	49
B-C	-89.6079	-141.1097	-483.575	-714.2927	147	15	15	18755	11	35	50
B-D	-110.9242	-85.8569	-544.741	-741.5221	152	23	30	20109	7	28	34
B-F	0.0	23.6507	-0.3657	23.285	9	0	0	84	0	10	8
C-D	-89.9887	7.004	-199.294	-282.2787	54	18	4	6638	0	8	7
D-F	0.0	9.4813	-1.1255	8.3559	16	0	1	237	0	11	18
D-H	0.0	0.0	-0.0059	-0.0059	7	0	0	12	0	4	1
E-F	-87.87	6.9471	-192.734	-273.6568	57	20	4	6549	0	8	7
E-G	-102.2549	-84.6384	-547.419	-734.3123	152	19	28	20005	8	28	35
E-H	-99.9758	-150.8462	-478.183	-729.005	147	15	15	18697	12	36	49
F-G	-82.2366	-163.3805	-481.039	-726.6561	145	17	15	18589	13	36	50
F-H	-89.2116	-87.6222	-543.353	-720.1868	153	20	31	20001	8	28	34
G-H	-87.2205	6.9634	-191.761	-272.0181	57	18	4	6456	0	8	7

Interface residues

• A-B: ASN158A, ASN213A, ASN213B, ASN216A, ASN216B, ASP205B, GLU153A, GLU153B, GLU214A, GLU214B, GLY151A, GLY151B, GLY253A, GLY253B, GLY258A, GLY258B, HIS249A, HIS249B, HIS255A, HIS255B, ILE209A, ILE209B, ILE257A, ILE257B, LEU210A, LEU210B, LYS154A, LYS154B, LYS211A, LYS211B, MET156A, MET156B, MET259A, MET259B, PHE206B, PRO157A, PRO157B, PRO194A, PRO194B, PRO218A, PRO218B, TRP212A, TRP212B, TYR149A, TYR149B, TYR150A, TYR150B, TYR208A, TYR208B, TYR215B, TYR254A, TYR254B, VAL155A, VAL155B, VAL256A, VAL256B
• A-C: ALA114A, ALA114C, ALA129A, ALA129C, ALA134A, ALA134C, ALA152A, ALA152C, ALA165A, ALA165C, ALA167A, ALA167C, ALA168A, ALA168C, ALA171A, ALA171C, ALA177A, ALA177C, ALA70A, ALA70C, ALA72A, ALA72C, ARG107A, ARG107C, ARG132A, ARG132C, ARG133A, ARG133C, ASN115A, ASN115C, ASN118A, ASN118C, ASN158A, ASN158C, ASN160A, ASN160C, ASP110A, ASP110C, ASP179A, ASP179C, ASP71A, ASP71C, GLN183A, GLN183C, GLU103A, GLU103C, GLU113A, GLU113C, GLU135A, GLU135C, GLU153A, GLU153C, GLU170A, GLU170C, GLY106A, GLY106C, GLY151A, GLY151C, GLY163A, GLY163C, GLY181A, GLY245A, GLY245C, ILE109A, ILE109C, ILE122A, ILE122C, ILE144A, ILE144C, ILE185A, ILE185C, ILE75A, ILE75C, LEU104C, LEU121A, LEU121C, LEU127A, LEU127C, LEU169A, LEU169C, LEU176A, LEU176C, LEU180A, LEU180C, LYS136A, LYS136C, LYS154A, LYS154C, LYS166A, LYS166C, LYS174A, LYS174C, MET120A, MET120C, MET156A, MET156C, MET162A, MET162C, PHE116A, PHE116C, PRO157A, PRO157C, PRO182A, PRO182C, SER112A, SER112C, SER123A, SER123C, SER126A, SER126C, SER131A, SER131C, SER172A, SER172C, THR111A, THR111C, THR117A, THR117C, THR119A, THR119C, THR128A, THR128C, TYR108A, TYR108C, TYR125A, TYR125C, TYR149A, TYR149C, TYR150A, TYR150C, TYR159A, TYR159C, TYR175A, TYR175C, VAL124A, VAL124C, VAL130A, VAL130C, VAL155A, VAL155C, VAL161A, VAL161C, VAL164A, VAL164C, VAL173A, VAL173C, VAL178A, VAL178C, VAL187A, VAL187C, VAL69A, VAL69C
• A-D: ALA171A, ALA171D, ALA177A, ALA177D, ALA189A, ALA189D, ALA192A, ALA192D, ALA217A, ALA217D, ALA250A, ALA250D, ALA31A, ALA31D, ALA35A, ALA35D, ARG186A, ARG186D, ARG220A, ARG220D, ARG221A, ARG221D, ARG241A, ARG241D, ASN184A, ASN184D, ASN188A, ASN188D, ASN216A, ASN216D, ASP179A, ASP179D, ASP226A, ASP226D, ASP230A, ASP230D, ASP238A, ASP238D, ASP251A, ASP251D, GLN183A, GLN183D, GLU170A, GLU170D, GLU227A, GLU227D, GLU246A, GLU246D, GLY141A, GLY141D, GLY142A, GLY142D, GLY181A, GLY181D, GLY193A, GLY193D, GLY229A, GLY229D, GLY232A, GLY232D, GLY245A, GLY245D, GLY253A, GLY253D, GLY258A, GLY258D, GLY6A, GLY6D, HIS248A, HIS248D, HIS249A, HIS249D, HIS255A, HIS255D, ILE185A, ILE185D, ILE190A, ILE190D, ILE225A, ILE225D, ILE257A, ILE257D, LEU176A, LEU176D, LEU180A, LEU180D, LEU219A, LEU219D, LEU233A, LEU233D, LEU239A, LEU239D, LEU7A, LEU7D, LYS174A, LYS174D, MET259A, MET259D, PHE235A, PHE235D, PRO182A, PRO182D, PRO218A, PRO218D, SER143A, SER143D, SER191A, SER191D, SER237A, SER237D, SER240A, SER240D, SER242A, SER242D, SER252A, SER252D, THR222A, THR222D, THR224A, THR224D, THR244A, THR244D, TYR175A, TYR175D, TYR215A, TYR215D, TYR234A, TYR234D, TYR254A, TYR254D, VAL173A, VAL173D, VAL178A, VAL178D, VAL187A, VAL187D, VAL223A, VAL223D, VAL228A, VAL228D, VAL231A, VAL231D, VAL243A, VAL243D, VAL247A, VAL247D, VAL256A, VAL256D
• B-C: ALA171B, ALA171C, ALA177B, ALA177C, ALA189B, ALA189C, ALA192B, ALA192C, ALA217B, ALA217C, ALA250B, ALA250C, ALA31B, ALA31C, ALA35B, ALA35C, ARG186B, ARG186C, ARG220B, ARG220C, ARG221B, ARG221C, ARG241B, ARG241C, ASN184B, ASN184C, ASN188B, ASN188C, ASN216B, ASN216C, ASP179B, ASP179C, ASP226B, ASP226C, ASP230B, ASP230C, ASP238B, ASP238C, ASP251B, ASP251C, GLN183B, GLN183C, GLU170B, GLU170C, GLU227B, GLU227C, GLU246B, GLU246C, GLY141B, GLY141C, GLY142B, GLY142C, GLY181B, GLY181C, GLY193B, GLY193C, GLY229B, GLY229C, GLY232B, GLY232C, GLY245B, GLY245C, GLY253B, GLY253C, GLY258B, GLY258C, HIS248B, HIS248C, HIS249B, HIS249C, HIS255B, HIS255C, ILE185B, ILE185C, ILE190B, ILE190C, ILE225B, ILE225C, ILE257B, ILE257C, LEU176B, LEU176C, LEU180B, LEU180C, LEU219B, LEU219C, LEU233B, LEU233C, LEU239B, LEU239C, LEU7B, LEU7C, LYS174B, LYS174C, LYS30C, MET259B, MET259C, PHE235B, PHE235C, PRO182B, PRO182C, PRO218B, PRO218C, SER143B, SER143C, SER191B, SER191C, SER237B, SER237C, SER240B, SER240C, SER242B, SER242C, SER252B, SER252C, THR222B, THR222C, THR224B, THR224C, THR244B, THR244C, TYR175B, TYR175C, TYR215B, TYR215C, TYR234B, TYR234C, TYR254B, TYR254C, VAL173B, VAL173C, VAL178B, VAL178C, VAL187B, VAL187C, VAL223B, VAL223C, VAL228B, VAL228C, VAL231B, VAL231C, VAL243B, VAL243C, VAL247B, VAL247C, VAL256B, VAL256C
• B-D: ALA114B, ALA114D, ALA129B, ALA129D, ALA134B, ALA134D, ALA152B, ALA152D, ALA165B, ALA165D, ALA167B, ALA167D, ALA168B, ALA168D, ALA171B, ALA171D, ALA177B, ALA177D, ALA70B, ALA70D, ALA72B, ALA72D, ARG107B, ARG107D, ARG132B, ARG132D, ARG133B, ARG133D, ASN115B, ASN115D, ASN118B, ASN118D, ASN158B, ASN158D, ASN160B, ASN160D, ASP110B, ASP110D, ASP179B, ASP179D, ASP71B, ASP71D, GLN183B, GLN183D, GLU103B, GLU103D, GLU113B, GLU113D, GLU135B, GLU135D, GLU153B, GLU153D, GLU170B, GLU170D, GLY106B, GLY106D, GLY151B, GLY151D, GLY163B, GLY163D, GLY181B, GLY181D, GLY245B, GLY245D, ILE109B, ILE109D, ILE122B, ILE122D, ILE144B, ILE144D, ILE185B, ILE185D, ILE75B, ILE75D, LEU121B, LEU121D, LEU127B, LEU127D, LEU169B, LEU169D, LEU176B, LEU176D, LEU180B, LEU180D, LYS136B, LYS136D, LYS154B, LYS154D, LYS166B, LYS166D, LYS174B, LYS174D, MET120B, MET120D, MET156B, MET156D, MET162B, MET162D, PHE116B, PHE116D, PRO157B, PRO157D, PRO182B, PRO182D, SER112B, SER112D, SER123B, SER123D, SER126B, SER126D, SER131B, SER131D, SER172B, SER172D, THR111B, THR111D, THR117B, THR117D, THR119B, THR119D, THR128B, THR128D, TYR108B, TYR108D, TYR125B, TYR125D, TYR149B, TYR149D, TYR150B, TYR150D, TYR159B, TYR159D, TYR175B, TYR175D, VAL124B, VAL124D, VAL130B, VAL130D, VAL155B, VAL155D, VAL161B, VAL161D, VAL164B, VAL164D, VAL173B, VAL173D, VAL178B, VAL178D, VAL187B, VAL187D, VAL69B, VAL69D
• B-F: ALA114B, ALA47F, ASP100B, ASP102B, ASP110B, ASP46F, GLU103B, LYS49F, SER112B
• C-D: ALA217C, ASN213C, ASN213D, ASN216C, ASN216D, ASP251D, GLU153C, GLU153D, GLU214C, GLU214D, GLY151C, GLY151D, GLY253C, GLY253D, GLY258C, GLY258D, HIS249C, HIS249D, HIS255C, HIS255D, ILE209C, ILE209D, ILE257C, ILE257D, LEU210C, LEU210D, LYS154C, LYS154D, LYS211C, LYS211D, MET156C, MET156D, MET259C, MET259D, PRO157C, PRO157D, PRO194C, PRO194D, PRO218C, PRO218D, TRP212C, TRP212D, TYR149C, TYR149D, TYR150C, TYR150D, TYR208C, TYR208D, TYR254C, TYR254D, VAL155C, VAL155D, VAL256C, VAL256D
• D-F: ALA114F, ALA73D, ALA77D, ASN118F, ASP100F, ASP102F, ASP71D, ASP76D, GLU113F, GLU80D, HIS66D, LYS101F, LYS84D, PHE98F, THR117F, THR81D
• D-H: ALA70H, ALA73H, LEU121H, LYS84D, LYS85D, PHE62D, THR117H
• E-F: ASN158F, ASN213E, ASN213F, ASN216E, ASN216F, ASP205E, ASP205F, GLU153E, GLU153F, GLU214E, GLU214F, GLY151E, GLY151F, GLY253E, GLY253F, GLY258E, GLY258F, HIS249E, HIS249F, HIS255E, HIS255F, ILE209E, ILE209F, ILE257E, ILE257F, LEU210E, LEU210F, LYS154E, LYS154F, LYS211E, LYS211F, MET156E, MET156F, MET259E, MET259F, PHE206E, PHE206F, PRO157E, PRO157F, PRO194E, PRO194F, PRO218E, PRO218F, TRP212E, TRP212F, TYR149E, TYR149F, TYR150E, TYR150F, TYR208E, TYR208F, TYR254E, TYR254F, VAL155E, VAL155F, VAL256E, VAL256F
• E-G: ALA114E, ALA114G, ALA129E, ALA129G, ALA134E, ALA134G, ALA152E, ALA152G, ALA165E, ALA165G, ALA167E, ALA167G, ALA168E, ALA168G, ALA171E, ALA171G, ALA177E, ALA177G, ALA70E, ALA70G, ALA72E, ALA72G, ARG107E, ARG107G, ARG132E, ARG132G, ARG133E, ARG133G, ASN115E, ASN115G, ASN118E, ASN118G, ASN158E, ASN158G, ASN160E, ASN160G, ASP110E, ASP110G, ASP179E, ASP179G, ASP71E, ASP71G, GLN183E, GLN183G, GLU103E, GLU103G, GLU113E, GLU113G, GLU135E, GLU135G, GLU153E, GLU153G, GLU170E, GLU170G, GLY106E, GLY106G, GLY151E, GLY151G, GLY163E, GLY163G, GLY181E, GLY181G, GLY245E, GLY245G, ILE109E, ILE109G, ILE122E, ILE122G, ILE144E, ILE144G, ILE185E, ILE185G, ILE75E, ILE75G, LEU121E, LEU121G, LEU127E, LEU127G, LEU169E, LEU169G, LEU176E, LEU176G, LEU180E, LEU180G, LYS136E, LYS136G, LYS154E, LYS154G, LYS166E, LYS166G, LYS174E, LYS174G, MET120E, MET120G, MET156E, MET156G, MET162E, MET162G, PHE116E, PHE116G, PRO157E, PRO157G, PRO182E, PRO182G, SER112E, SER112G, SER123E, SER123G, SER126E, SER126G, SER131E, SER131G, SER172E, SER172G, THR111E, THR111G, THR117E, THR117G, THR119E, THR119G, THR128E, THR128G, TYR108E, TYR108G, TYR125E, TYR125G, TYR149E, TYR149G, TYR150E, TYR150G, TYR159E, TYR159G, TYR175E, TYR175G, VAL124E, VAL124G, VAL130E, VAL130G, VAL155E, VAL155G, VAL161E, VAL161G, VAL164E, VAL164G, VAL173E, VAL173G, VAL178E, VAL178G, VAL187E, VAL187G, VAL69E, VAL69G
• E-H: ALA171E, ALA171H, ALA177E, ALA177H, ALA189E, ALA189H, ALA192E, ALA192H, ALA217E, ALA217H, ALA250E, ALA250H, ALA31E, ALA31H, ALA35E, ALA35H, ARG186E, ARG186H, ARG220E, ARG220H, ARG221E, ARG221H, ARG241E, ARG241H, ASN184E, ASN184H, ASN188E, ASN188H, ASN216E, ASN216H, ASP179E, ASP179H, ASP226E, ASP226H, ASP230E, ASP230H, ASP238E, ASP238H, ASP251E, ASP251H, GLN183E, GLN183H, GLU170E, GLU170H, GLU227E, GLU227H, GLU246E, GLU246H, GLY141E, GLY141H, GLY142E, GLY142H, GLY181E, GLY181H, GLY193E, GLY193H, GLY229E, GLY229H, GLY232E, GLY232H, GLY245E, GLY245H, GLY253E, GLY253H, GLY258E, GLY258H, GLY6H, HIS248E, HIS248H, HIS249E, HIS249H, HIS255E, HIS255H, ILE185E, ILE185H, ILE190E, ILE190H, ILE225E, ILE225H, ILE257E, ILE257H, LEU176E, LEU176H, LEU180E, LEU180H, LEU219E, LEU219H, LEU233E, LEU233H, LEU239E, LEU239H, LEU7E, LEU7H, LYS174E, LYS174H, MET259E, MET259H, PHE235E, PHE235H, PRO182E, PRO182H, PRO218E, PRO218H, SER143H, SER191E, SER191H, SER237E, SER237H, SER240E, SER240H, SER242E, SER242H, SER252E, SER252H, THR222E, THR222H, THR224E, THR224H, THR244E, THR244H, TYR150H, TYR175E, TYR175H, TYR215E, TYR215H, TYR234E, TYR234H, TYR254E, TYR254H, VAL173E, VAL173H, VAL178E, VAL178H, VAL187E, VAL187H, VAL223E, VAL223H, VAL228E, VAL228H, VAL231E, VAL231H, VAL243E, VAL243H, VAL247E, VAL247H, VAL256E, VAL256H
• F-G: ALA171F, ALA171G, ALA177F, ALA177G, ALA189F, ALA189G, ALA192F, ALA192G, ALA217F, ALA217G, ALA250F, ALA250G, ALA31F, ALA31G, ALA35F, ALA35G, ARG186F, ARG186G, ARG220F, ARG220G, ARG221F, ARG221G, ARG241F, ARG241G, ASN184F, ASN184G, ASN188F, ASN188G, ASN216F, ASN216G, ASP179F, ASP179G, ASP226F, ASP226G, ASP230F, ASP230G, ASP238F, ASP238G, ASP251F, ASP251G, GLN183F, GLN183G, GLU170F, GLU170G, GLU227F, GLU227G, GLU246F, GLU246G, GLY141F, GLY141G, GLY142F, GLY142G, GLY181F, GLY181G, GLY193F, GLY193G, GLY229F, GLY229G, GLY232F, GLY232G, GLY245F, GLY245G, GLY253F, GLY253G, GLY258F, GLY258G, HIS248F, HIS248G, HIS249F, HIS249G, HIS255F, HIS255G, ILE185F, ILE185G, ILE190F, ILE190G, ILE225F, ILE225G, ILE257F, ILE257G, LEU176F, LEU176G, LEU180F, LEU180G, LEU219F, LEU219G, LEU233F, LEU233G, LEU239F, LEU239G, LEU7F, LEU7G, LYS174F, LYS174G, MET259F, MET259G, PHE235F, PHE235G, PRO182F, PRO182G, PRO218F, PRO218G, SER191F, SER191G, SER237F, SER237G, SER240F, SER240G, SER242F, SER242G, SER252F, SER252G, THR222F, THR222G, THR224F, THR224G, THR244F, THR244G, TYR150F, TYR175F, TYR175G, TYR215F, TYR215G, TYR234F, TYR234G, TYR254F, TYR254G, VAL173F, VAL173G, VAL178F, VAL178G, VAL187F, VAL187G, VAL223F, VAL223G, VAL228F, VAL228G, VAL231F, VAL231G, VAL243F, VAL243G, VAL247F, VAL247G, VAL256F, VAL256G
• F-H: ALA114F, ALA114H, ALA129F, ALA129H, ALA134F, ALA134H, ALA152F, ALA152H, ALA165F, ALA165H, ALA167F, ALA167H, ALA168F, ALA168H, ALA171F, ALA171H, ALA177F, ALA177H, ALA70F, ALA70H, ALA72F, ALA72H, ARG107F, ARG107H, ARG132F, ARG132H, ARG133F, ARG133H, ASN115F, ASN115H, ASN118F, ASN118H, ASN158F, ASN158H, ASN160F, ASN160H, ASP110F, ASP110H, ASP179F, ASP179H, ASP71F, ASP71H, GLN183F, GLN183H, GLU103F, GLU103H, GLU113F, GLU113H, GLU135F, GLU135H, GLU153F, GLU153H, GLU170F, GLU170H, GLY106F, GLY106H, GLY151F, GLY151H, GLY163F, GLY163H, GLY181F, GLY181H, GLY245F, GLY245H, ILE109F, ILE109H, ILE122F, ILE122H, ILE144F, ILE144H, ILE185F, ILE185H, ILE75F, ILE75H, LEU121F, LEU121H, LEU127F, LEU127H, LEU169F, LEU169H, LEU176F, LEU176H, LEU180F, LEU180H, LYS136F, LYS136H, LYS154F, LYS154H, LYS166F, LYS166H, LYS174F, LYS174H, MET120F, MET120H, MET138F, MET156F, MET156H, MET162F, MET162H, PHE116F, PHE116H, PRO157F, PRO157H, PRO182F, PRO182H, SER112F, SER112H, SER123F, SER123H, SER126F, SER126H, SER131F, SER131H, SER172F, SER172H, THR111F, THR111H, THR117F, THR117H, THR119F, THR119H, THR128F, THR128H, TYR108F, TYR108H, TYR125F, TYR125H, TYR149F, TYR149H, TYR150F, TYR150H, TYR159F, TYR159H, TYR175F, TYR175H, VAL124F, VAL124H, VAL130F, VAL130H, VAL155F, VAL155H, VAL161F, VAL161H, VAL164F, VAL164H, VAL173F, VAL173H, VAL178F, VAL178H, VAL187F, VAL187H, VAL69F, VAL69H
• G-H: ARG207G, ASN158G, ASN213G, ASN213H, ASN216G, ASN216H, ASP205G, ASP205H, GLU153G, GLU153H, GLU214H, GLY151G, GLY151H, GLY253G, GLY253H, GLY258G, GLY258H, HIS249G, HIS249H, HIS255G, HIS255H, ILE209G, ILE209H, ILE257G, ILE257H, LEU210G, LEU210H, LYS154G, LYS154H, LYS211G, LYS211H, MET156G, MET156H, MET259G, MET259H, PHE206G, PHE206H, PRO157G, PRO157H, PRO194G, PRO194H, PRO218G, PRO218H, TRP212G, TRP212H, TYR149G, TYR149H, TYR150G, TYR150H, TYR208G, TYR208H, TYR254G, TYR254H, VAL155G, VAL155H, VAL256G, VAL256H