Structure of PDB 3gx0 Chain A Binding Site BS01

Receptor Information
>3gx0 Chain A (length=204) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIDLYFAPTPNGHKITLFLEEAELDYRLIKVDLGKGGQFRPEFLRISPNN
KIPAIVDHSPADGGEPLSLFESGAILLYLAEKTGLFLSHETRERAATLQW
LFWQVGGLGPMLGQNHHFNHAAPQTIPYAIERYQVETQRLYHVLNKRLEN
SPWLGGENYSIADIACWPWVNAWTRQRIDLAMYPAVKNWHERIRSRPATG
QALL
Ligand information
Ligand IDGDS
InChIInChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
InChIKeyYPZRWBKMTBYPTK-BJDJZHNGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CSSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
ACDLabs 10.04O=C(NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCC(C(=O)O)N
FormulaC20 H32 N6 O12 S2
NameOXIDIZED GLUTATHIONE DISULFIDE
ChEMBLCHEMBL1372
DrugBankDB03310
ZINCZINC000003870129
PDB chain3gx0 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3gx0 Analysis of the structure and function of YfcG from Escherichia coli reveals an efficient and unique disulfide bond reductase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T9 N11 Q38 K51 I52 E71 S72 G109 P110 W169
Binding residue
(residue number reindexed from 1)		T9 N11 Q38 K51 I52 E71 S72 G109 P110 W169
Annotation score4
Binding affinityMOAD: Kd=2.4uM
PDBbind-CN: -logKd/Ki=3.48,Kd=330uM
Enzymatic activity
Catalytic site (original residue number in PDB) T9
Catalytic site (residue number reindexed from 1) T9
Enzyme Commision number 1.11.1.-
1.8.4.-
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0015036 disulfide oxidoreductase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0006979 response to oxidative stress
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3gx0, PDBe:3gx0, PDBj:3gx0
PDBsum3gx0
PubMed19537707
UniProtP77526|YFCG_ECOLI Disulfide-bond oxidoreductase YfcG (Gene Name=yfcG)

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