Structure of PDB 4xdz Chain B Binding Site BS02

Receptor Information
>4xdz Chain B (length=329) Species: 583356 (Ignisphaera aggregans DSM 17230) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKIYKDEDISLEPIKNKTIAILGYGSQGRAWALNLRDSGLNVVVGLERQG
DSWRRAIDDGFKPMYTKDAVAIADIIVFLVPDMVQKSLWLNSVKDFMKKG
ADLVFAHGFNIHFKIIEPPKDSDVYMIAPKSPGPIVRRSYEMGGGVPALV
AVYQNVSGEALQKALAIAKGIGCARAGVIESTFKEETETDLFGEQVILVG
GIMELIKASFETLVEEGYQPEVAYFETVNELKLIVDLIYEKGLTGMLRAV
SDTAKYGGITVGKFIIDKSVRDKMKIVLERIRSGEFAREWIKEYERGMPT
VFKELSELEGSTIETVGRKLREMMFRGMK
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 chain4xdz Chain B Residue 401 [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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PDB4xdz Cofactor specificity motifs and the induced fit mechanism in class I ketol-acid reductoisomerases.
Resolution1.15 Å
Binding residue
(original residue number in PDB)		Y25 G26 S27 Q28 E48 R49 S53 L80 V81 P82 D83 V85 A107 H108 P133
Binding residue
(residue number reindexed from 1)		Y24 G25 S26 Q27 E47 R48 S52 L79 V80 P81 D82 V84 A106 H107 P132
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K131 D191 E195
Catalytic site (residue number reindexed from 1) K130 D190 E194
Enzyme Commision number 1.1.1.383: ketol-acid reductoisomerase [NAD(P)(+)].
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4xdz, PDBe:4xdz, PDBj:4xdz
PDBsum4xdz
PubMed25849365
UniProtE0SRA9|ILVC_IGNAA Ketol-acid reductoisomerase (NAD(P)(+)) (Gene Name=ilvC)

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