Structure of PDB 7umx Chain B Binding Site BS01

Receptor Information
>7umx Chain B (length=260) Species: 575584 (Acinetobacter baumannii ATCC 19606 = CIP 70.34 = JCM 6841) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLLAGKRFLIAGVASKLSIAYGIAQALHREGAELAFTYPNEKLKKRVDE
FAEQFGSKLVFPCDVAVDAEIDNAFAELAKHWDGVDGVVHSIGFAPAHTL
DGDFTDVTDRDGFKIAHDISAYSFVAMARAAKPLLQARQGCLLTLTYQGS
ERVMPNYNVMGMAKASLEAGVRYLASSLGVDGIRVNAISAGPIRTLAASG
IKSFRKMLDANEKVAPLKRNVTIEEVGNAALFLCSPWASGITGEILYVDA
GFNTVGMSQS
Ligand information
Ligand IDNQF
InChIInChI=1S/C23H24N4O3/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b10-7+/t18-/m1/s1
InChIKeyZWQNEFFHBSGFHV-RUJXFNLJSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01NC1CCc2cc(cnc2NC1=O)/C=C/C(=O)N(C)Cc1oc2ccccc2c1C
CACTVS 3.385CN(Cc1oc2ccccc2c1C)C(=O)C=Cc3cnc4NC(=O)[CH](N)CCc4c3
OpenEye OEToolkits 2.0.7Cc1c2ccccc2oc1CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)[C@@H](CC4)N
CACTVS 3.385CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)[C@H](N)CCc4c3
OpenEye OEToolkits 2.0.7Cc1c2ccccc2oc1CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)C(CC4)N
FormulaC23 H24 N4 O3
Name(2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
ChEMBLCHEMBL5221942
DrugBank
ZINC
PDB chain7umx Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7umx An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections
Resolution2.39 Å
Binding residue
(original residue number in PDB)		F96 A97 L102 Y149 N158 Y159 A199 S201 I203
Binding residue
(residue number reindexed from 1)		F94 A95 L100 Y147 N156 Y157 A197 S199 I201
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006633 fatty acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7umx, PDBe:7umx, PDBj:7umx
PDBsum7umx
PubMed36188352
UniProtD0CAD5

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