Structure of PDB 7umy Chain B Binding Site BS01

Receptor Information
>7umy Chain B (length=254) 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]
GLLAGKRFLIAGVASKLSIAYGIAQALHREGAELAFTYPNEKLKKRVDEF
AEQFGSKLVFPCDVAVDAEIDNAFAELAKHWDGVDHSIGFAPAHTLDGDF
TDVTDRDGFKIAHDISAYSFVAMARAAKPLLQARQGCLLTLTYQGSERVM
PNYNVMGMAKASLEAGVRYLASSLGGIRVNAISAGPIRTLAASGIKSFRK
MLDANEKVAPLKRNVTIEEVGNAALFLCSPWASGITGEILYVDAGFNTVG
MSQS
Ligand information
Ligand IDNUC
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-/m0/s1
InChIKeyZWQNEFFHBSGFHV-HKMNZKMDSA-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=Cc3cc4c(nc3)NC(=O)C(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=C/c3cc4c(nc3)NC(=O)[C@H](CC4)N
FormulaC23 H24 N4 O3
Name(2E)-3-[(7S)-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
ChEMBL
DrugBank
ZINC
PDB chain7umy 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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PDB7umy 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
Resolution2.74 Å
Binding residue
(original residue number in PDB)		F96 A97 L102 N158 Y159 A199 I203 F206
Binding residue
(residue number reindexed from 1)		F90 A91 L96 N152 Y153 A191 I195 F198
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:7umy, PDBe:7umy, PDBj:7umy
PDBsum7umy
PubMed36188352
UniProtD0CAD5

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