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Receptor Information

>4kqw Chain B (length=325) Species: 649764 (Slackia exigua ATCC 700122) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TILYEQDVDPKVIQGLKVGIIGYGSQGHAHALNLMDSGVDVRVGLREGSS
SWKTAEEAGLKVTDMDTAAEEADVIMVLVPDEIQPKVYQEHIAAHLKAGN
TLAFAHGFNIHYGYIVPPEDVNVIMCAPKGPGHIVRRQFTEGSGVPDLAC
VQQDATGNAWDIVLSYCWGVGGARSGIIKATFAEETEEDLFGEQAVLCGG
LVELVKAGFETLTEAGYPPELAYFECYHEMKMIVDLMYESGIHFMNYSIS
NTAEYGEYYAGPKVINEQSREAMKEILKRIQDGSFAQEFVDDCNNGHKRL
LEQREAINTHPIETTGAQIRSMFSW

Ligand ID

NAP

InChI

InChI=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

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(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 3.341	NC(=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 3.341	NC(=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 1.5.0	c1cc(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

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

4kqw Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4kqw General approach to reversing ketol-acid reductoisomerase cofactor dependence from NADPH to NADH.
Resolution	1.39 Å
Binding residue (original residue number in PDB)	Y35 G36 S37 Q38 R58 S61 S63 L90 V91 P92 D93 I95 Q96 V99 H118 P143
Binding residue (residue number reindexed from 1)	Y23 G24 S25 Q26 R46 S49 S51 L78 V79 P80 D81 I83 Q84 V87 H106 P131
Annotation score	4

Catalytic site (original residue number in PDB)	K141 D201 E205
Catalytic site (residue number reindexed from 1)	K129 D189 E193
Enzyme Commision number	1.1.1.86: ketol-acid reductoisomerase (NADP(+)).

	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

PDB	RCSB:4kqw, PDBe:4kqw, PDBj:4kqw
PDBsum	4kqw
PubMed	23776225
UniProt	D0WGK0\|ILVC_SLAES Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)

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Structure of PDB 4kqw Chain B Binding Site BS02