Structure of PDB 7umy Chain C Binding Site BS02

Receptor Information
>7umy Chain C (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 IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain7umy Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		G15 A17 S21 I22 P42 D66 V67 S93 I94 G95 T148 Y149 K166 A192 P194 I195 T197 L198 A199
Binding residue
(residue number reindexed from 1)		G13 A15 S19 I20 P40 D64 V65 S91 I92 G93 T146 Y147 K164 A190 P192 I193 T195 L196 A197
Annotation score4
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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