Structure of PDB 7cax Chain D Binding Site BS01

Receptor Information
>7cax Chain D (length=238) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRRILVTGSSRGIGKAIALQLAKAGFDVTVHARSRQAEAEQVVQEIQALG
QNSHYLMFDVNERQTVQQILEQDVEQHGGFYGVVLNAGLTHDGAFPALTD
QDWDEVISTSLDGFYNVLKPLIMPMIHLRKGGRIVTLSSVSGIMGNRGQV
NYSAAKAGLIGATKALALELAKRKITVNCVAPGLIETEMDEVKEHALKMI
PLQRMGQVDEVASVVKFLCSDEASYVTRQVISVNGGLI
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain7cax Chain D 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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PDB7cax Crystal structure of bacterial reductase
Resolution1.846 Å
Binding residue
(original residue number in PDB)		G9 S11 R12 I14 H32 R34 S35 R36 D60 V61 N87 A88 G89 S140 Y153 K157 P183 G184 I186
Binding residue
(residue number reindexed from 1)		G8 S10 R11 I13 H31 R33 S34 R35 D59 V60 N86 A87 G88 S139 Y152 K156 P182 G183 I185
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G13 S140 Y153
Catalytic site (residue number reindexed from 1) G12 S139 Y152
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:7cax, PDBe:7cax, PDBj:7cax
PDBsum7cax
PubMed
UniProtA0A1K1L6W4

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