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Structure of PDB 6pd7 Chain A Binding Site BS01

Receptor Information >6pd7 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 ID OAJ InChI InChI=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-/m1/s1 InChIKey AJUGJYIFDAVOIF-LJQANCHMSA-N SMILES Software SMILES CACTVS 3.385 Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@@H]3C(O)=O)cc2)ccc1C#N ACDLabs 12.01 OC(C1COCCN1C(Cc2ccc(cc2)Oc3cc(C)c(cc3)C#N)=O)=O OpenEye OEToolkits 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOC[C@@H]3C(=O)O CACTVS 3.385 Cc1cc(Oc2ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#N OpenEye OEToolkits 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3C(=O)O Formula C21 H20 N2 O5 Name (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid ChEMBL DrugBank ZINC PDB chain 6pd7 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6pd7 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). Resolution 1.92 Å Binding residue (original residue number in PDB) H32 G149 V150 P163 Q164 Binding residue (residue number reindexed from 1) H32 G149 V150 P163 Q164 Annotation score 1 Binding affinity MOAD: Kd=290uM BindingDB: Kd=290000nM

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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