Structure of PDB 4iql Chain A Binding Site BS02

Receptor Information
>4iql Chain A (length=313) Species: 242619 (Porphyromonas gingivalis W83) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNRICELLGIEHPIISGGMVWCSGWKLASAVSNCGGLGLIGAGSMHPDNL
EHHIRSCKAATDKPFGVNVPLLYPEMDKIMEIIMREHVPVVVTSAGSPKV
WTAKLKAAGSKVIHVVSSATFARKSEAAGVDAIVAEGFEAGGHNGREETT
TLCLIPEVVDAVNIPVVAAGGIASGRAVAAALALGADAVQVGTRFALSEE
SSAHEDFKAHCRRSVEGDTMLSLKAVSPTRLLKNKFYQDVFAAEQRGASV
EELRELLGRGRAKQGIFEGDLHEGELEIGQAVSQISHAETVAEIMVDLVD
GYKRSLAGMPTEI
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 chain4iql Chain A Residue 402 [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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PDB4iql Structural characterization of Porphyromonas gingivalis enoyl-ACP reductase II (FabK).
Resolution1.938 Å
Binding residue
(original residue number in PDB)		W21 W25 S44 M45 N49 H52 H53 S202 F267
Binding residue
(residue number reindexed from 1)		W21 W25 S44 M45 N49 H52 H53 S202 F267
Annotation score3
Enzymatic activity
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0018580 nitronate monooxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:4iql, PDBe:4iql, PDBj:4iql
PDBsum4iql
PubMed29400320
UniProtQ7MAW0

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