Structure of PDB 6pgj Chain A Binding Site BS01

Receptor Information
>6pgj Chain A (length=188) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKL
PEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQ
TIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGV
PAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK
Ligand information
Ligand IDOMJ
InChIInChI=1S/C21H20N2O5/c1-14-10-18(7-4-16(14)12-22)28-17-5-2-15(3-6-17)11-20(24)23-8-9-27-13-19(23)21(25)26/h2-7,10,19H,8-9,11,13H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyAJUGJYIFDAVOIF-IBGZPJMESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(C1COCCN1C(=O)Cc3ccc(Oc2cc(C)c(cc2)C#N)cc3)O
CACTVS 3.385Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@H]3C(O)=O)cc2)ccc1C#N
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOC[C@H]3C(=O)O
CACTVS 3.385Cc1cc(Oc2ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#N
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3C(=O)O
FormulaC21 H20 N2 O5
Name(3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6pgj 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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PDB6pgj Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H32 F36 G149 V150 P163 F174
Binding residue
(residue number reindexed from 1)		H32 F36 G149 V150 P163 F174
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003756 protein disulfide isomerase activity
GO:0005515 protein binding
GO:0015035 protein-disulfide reductase activity
GO:0015036 disulfide oxidoreductase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0071236 cellular response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6pgj, PDBe:6pgj, PDBj:6pgj
PDBsum6pgj
PubMed32529824
UniProtP0AEG4|DSBA_ECOLI Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)

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