Structure of PDB 4xdy Chain A Binding Site BS02

Receptor Information
>4xdy Chain A (length=331) Species: 285389 (uncultured archaeon GZfos26G2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEILHDEDVDDSILRDKTIAVMGYGAQGDAQANCLKDSGINVVIGETEIL
GGNKNPSWEKAKEDGFEVLPIDKAAEKGDVVHILLPDEVQPAIYENQIKP
QLKAGKALCFSHGFNICFKRIVPPEDVDVIMVAPKAPGTEERKAYLEGFG
VPGLVAVKQNPSGEAREVALAMTKAMHWTKAGILECTFEQETYEDLFGEQ
CVLCGGLVELMRNGFEVLVEAGYPPEMAYFECVHEMKLIVDLVWQGGIKR
MAEVISNTAEYGMWAVGHQIIGPEVKEKMKEALKRVENGEFANEWVDEYK
RGIPFLKASREKMGEHQVETVGAEIRKLFAQ
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)O)N
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
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)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain4xdy Chain A Residue 403 [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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PDB4xdy Cofactor specificity motifs and the induced fit mechanism in class I ketol-acid reductoisomerases.
Resolution1.535 Å
Binding residue
(original residue number in PDB)		G25 A26 Q27 E46 L50 N55 S57 L84 L85 P86 D87 I93 H112 P137
Binding residue
(residue number reindexed from 1)		G25 A26 Q27 E46 L50 N55 S57 L84 L85 P86 D87 I93 H112 P137
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K135 D195 E199
Catalytic site (residue number reindexed from 1) K135 D195 E199
Enzyme Commision number 1.1.1.382: ketol-acid reductoisomerase (NAD(+)).
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:4xdy, PDBe:4xdy, PDBj:4xdy
PDBsum4xdy
PubMed25849365
UniProtQ64BR7|ILVC_UNCAG Ketol-acid reductoisomerase (NAD(+)) (Gene Name=ilvC)

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