Structure of PDB 4nbw Chain C Binding Site BS01

Receptor Information
>4nbw Chain C (length=253) Species: 391625 (Plesiocystis pacifica SIR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRVAIITGAANGIGRATALEFAQAGYHVVAWDLAEEAGAALIAEIADAGG
SADFARVDVSAAESVEAAVAEIIAEHGRVDVLVNNAGILHDGQLVKVKGG
EVVKKMAEAQFDAVISVNLKGVFLCTQAVAPHMIAAKYGRILNASSVVGL
YGNFGQTNYVAAKSGVIGMTKVWARELGRYGITVNAIAPGFIATEMVQQM
PERVLEAMVARTPVGRIGDPVDIARAYLFLASEESGFISGTTLSVDGGMV
VGS
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 chain4nbw Chain C 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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PDB4nbw Biochemical and Structural Studies of NADH-Dependent FabG Used To Increase the Bacterial Production of Fatty Acids under Anaerobic Conditions.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G19 N22 G23 I24 D43 L44 V68 D69 V70 N96 A97 G98 S157 Y170 K174 P200 I203 T205
Binding residue
(residue number reindexed from 1)		G8 N11 G12 I13 D32 L33 V57 D58 V59 N85 A86 G87 S146 Y159 K163 P189 I192 T194
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G23 S157 Y170 K174
Catalytic site (residue number reindexed from 1) G12 S146 Y159 K163
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4nbw, PDBe:4nbw, PDBj:4nbw
PDBsum4nbw
PubMed24212572
UniProtA6G411

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