Structure of PDB 7krm Chain B Binding Site BS01

Receptor Information
>7krm Chain B (length=235) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLLQGKVALITGAASERGIGRATAEIFAQQGAKVIIVDLDLAQSQNAAKA
LGEGHMGLAANVANEEQVKAAVEQALQHYGKIDILINNAGITQPIKTLDI
QRSDYDRVLDVSLRGTLIMSQAVIPSMKANGGGSIVCLSSVSAQRGGGIF
GGPHYSAAKAGVLGLAKAMAREFGGDQIRVNSLTPGLIQDILAGIPLGRL
GKAQDVANAALFLASDLSAYLTGVTLDVNGGMLIH
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 chain7krm Chain B Residue 301 [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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PDB7krm Putative FabG bound to NADH from Acinetobacter baumannii
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G12 S15 G18 I19 D38 L39 A60 N61 V62 N88 V111 S139 S140 Y155 K159 P185 I188
Binding residue
(residue number reindexed from 1)		G12 S15 G18 I19 D38 L39 A60 N61 V62 N88 V111 S139 S140 Y155 K159 P185 I188
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G18 S140 Y155
Catalytic site (residue number reindexed from 1) G18 S140 Y155
Enzyme Commision number 1.1.1.47: glucose 1-dehydrogenase [NAD(P)(+)].
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0047936 glucose 1-dehydrogenase [NAD(P)+] activity
Biological Process
GO:0030497 fatty acid elongation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7krm, PDBe:7krm, PDBj:7krm
PDBsum7krm
PubMed
UniProtA0A077GFB1

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