Structure of PDB 4kqx Chain B Binding Site BS04

Receptor Information
>4kqx Chain B (length=335) Species: 649764 (Slackia exigua ATCC 700122) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAVTILYEQDVDPKVIQGLKVGIIGYGSQGHAHALNLMDSGVDVRVGLRE
GDSDWKTAEEAGLKVTDMDTAAEEADVIMVLVPDEVQPKVYQEHIAAHLK
AGNTLAFAHGFNIHYGYIVPPEDVNVIMCAPKGPGHIVRRQFTEGSGVPD
LACVQQDATGNAWDIVLSYCWGVGGARSGIIKATFAEETEEDLFGEQAVL
CGGLVELVKAGFETLTEAGYPPELAYFECYHEMKMIVDLMYESGIHFMNY
SISNTAEYGEYYAGPKVINEQSREAMKEILKRIQDGSFAQEFVDDCNNGH
KRLLEQREAINTHPIETTGAQIRSMFSWIKKEDLE
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/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/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain4kqx Chain B 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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PDB4kqx General approach to reversing ketol-acid reductoisomerase cofactor dependence from NADPH to NADH.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y35 G36 S37 Q38 R58 L90 V91 P92 D93 V99 H118 P143
Binding residue
(residue number reindexed from 1)		Y26 G27 S28 Q29 R49 L81 V82 P83 D84 V90 H109 P134
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K141 D201 E205
Catalytic site (residue number reindexed from 1) K132 D192 E196
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:4kqx, PDBe:4kqx, PDBj:4kqx
PDBsum4kqx
PubMed23776225
UniProtD0WGK0|ILVC_SLAES Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)

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