Structure of PDB 7rdu Chain A Binding Site BS02

Receptor Information
>7rdu Chain A (length=329) Species: 195099 (Campylobacter jejuni RM1221) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AITVYYDKDCDLNLIKSKKVAIIGFGSQGHAHAMNLRDNGVNVTIGLREG
SVSAVKAKNAGFEVMSVSEASKIADVIMILAPDEIQADIFNVEIKPNLSE
GKAIAFAHGFNIHYGQIVVPKGVDVIMIAPKAPGHTVRNEFTLGGGTPCL
IAIHQDESKNAKNLALSYASAIGGGRTGIIETTFKAETETDLFGEQAVLC
GGLSALIQAGFETLVEAGYEPEMAYFECLHEMKLIVDLIYQGGIADMRYS
ISNTAEYGDYITGPKIITEETKKAMKGVLKDIQNGVFAKDFILERRAGFA
RMHAERKNMNDSLIEKTGRNLRAMMPWIS
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 chain7rdu Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rdu Multi-faceted approach for the engineering of enzyme variants with improved properties for industrial applications
Resolution2.502 Å
Binding residue
(original residue number in PDB)		G25 F26 G27 S28 Q29 S52 S54 L81 P83 D84 I90 A108 H109
Binding residue
(residue number reindexed from 1)		G24 F25 G26 S27 Q28 S51 S53 L80 P82 D83 I89 A107 H108
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.86: ketol-acid reductoisomerase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004455 ketol-acid reductoisomerase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050661 NADP binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7rdu, PDBe:7rdu, PDBj:7rdu
PDBsum7rdu
PubMed
UniProtQ5HVD9|ILVC_CAMJR Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)

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