Structure of PDB 4wet Chain A Binding Site BS01

Receptor Information
>4wet Chain A (length=187) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLP
EGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQT
IRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVP
AMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK
Ligand information
Ligand IDWEF
InChIInChI=1S/C21H17F3N2O4S/c1-11-17(31-19(25-11)13-4-6-14(7-5-13)21(22,23)24)18(28)26-16(20(29)30)10-12-2-8-15(27)9-3-12/h2-9,16,27H,10H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1
InChIKeyVRYKCDADDIVMLC-INIZCTEOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)Cc3ccc(O)cc3
CACTVS 3.385Cc1nc(sc1C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.9.2Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(Cc3ccc(cc3)O)C(=O)O
CACTVS 3.385Cc1nc(sc1C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.9.2Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)O
FormulaC21 H17 F3 N2 O4 S
NameN-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine
ChEMBL
DrugBank
ZINCZINC000222803206
PDB chain4wet Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wet Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		H32 L40 Q164 T168 M171 F174
Binding residue
(residue number reindexed from 1)		H31 L39 Q163 T167 M170 F173
Annotation score1
Binding affinityMOAD: Kd=444uM
PDBbind-CN: -logKd/Ki=3.35,Kd=444uM
Enzymatic activity
Enzyme Commision number 1.8.4.2: protein-disulfide reductase (glutathione).
Gene Ontology
Molecular Function
GO:0015036 disulfide oxidoreductase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4wet, PDBe:4wet, PDBj:4wet
PDBsum4wet
PubMed25556635
UniProtA0A0H2UL03

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