Structure of PDB 2b4q Chain A Binding Site BS01

Receptor Information
>2b4q Chain A (length=256) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHPYFSLAGRIALVTGGSRGIGQMIAQGLLEAGARVFICARDAEACADTA
TRLSAYGDCQAIPADLSSEAGARRLAQALGELSARLDILVNNAGTSWGAA
LESYPVSGWEKVMQLNVTSVFSCIQQLLPLLRRSASAENPARVINIGSVA
GISAMGEQAYAYGPSKAALHQLSRMLAKELVGEHINVNVIAPGRFPSRMT
RHIANDPQALEADSASIPMGRWGRPEEMAALAISLAGTAGAYMTGNVIPI
DGGFHL
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain2b4q Chain A Residue 1901 [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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PDB2b4q Structure of RhlG, an Essential beta-Ketoacyl Reductase in the Rhamnolipid Biosynthetic Pathway of Pseudomonas aeruginosa.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G16 S18 R19 I21 A40 R41 D42 D65 L66 S67 N92 A93 G94 I146 G147 S148 Y162 K166 P192 G193 R194 F195 S197 M199
Binding residue
(residue number reindexed from 1)		G16 S18 R19 I21 A40 R41 D42 D65 L66 S67 N92 A93 G94 I146 G147 S148 Y162 K166 P192 G193 R194 F195 S197 M199
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G20 S148 V149 Y162 K166
Catalytic site (residue number reindexed from 1) G20 S148 V149 Y162 K166
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0008709 cholate 7-alpha-dehydrogenase activity
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2b4q, PDBe:2b4q, PDBj:2b4q
PDBsum2b4q
PubMed16624803
UniProtQ9RPT1|RHLG_PSEAE Rhamnolipids biosynthesis 3-oxoacyl-[acyl-carrier-protein] reductase (Gene Name=rhlG)

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