Structure of PDB 1qmg Chain B Binding Site BS01

Receptor Information
>1qmg Chain B (length=510) Species: 3562 (Spinacia oleracea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FDFDSSVFKKEKVTLSGHDEYIVRGGRNLFPLLPDAFKGIKQIGVIGWGS
QAPAQAQNLKDSLTEAKSDVVVKIGLRKGSNSFAEARAAGFSEENGTLGD
MWETISGSDLVLLLISDSAQADNYEKVFSHMKPNSILGLSHGFLLGHLQS
LGQDFPKNISVIAVCPKGMGPSVRRLYVQGKEVNGAGINSSFAVHQDVDG
RATDVALGWSIALGSPFTFATTLEQEYKSDIFGERGILLGAVHGIVECLF
RRYTESGMSEDLAYKNTVECITGVISKTISTKGMLALYNSLSEEGKKDFQ
AAYSASYYPSMDILYECYEDVASGSEIRSVVLAGRRFYEKEGLPAFPMGK
IDQTRMWKVGEKVRSVRPAGDLGPLYPFTAGVYVALMMAQIEILRKKGHS
YSEIINESVIEAVDSLNPFMHARGVSFMVDNCSTTARLGSRKWAPRFDYI
LSQQALVAVDNGAPINQDLISNFLSDPVHEAIGVCAQLRPSVDISVTADA
DFVRPELRQA
Ligand information
Ligand IDAPX
InChIInChI=1S/C15H28N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h4-6,8-12,14-15,17-18,21-24H,1-3,16H2,(H,28,29)(H,30,31)(H2,25,26,27)/p+1/t5-,6-,8-,9-,10-,11-,12-,14-,15-/m1/s1
InChIKeyQHNQLFGTVLWISK-MQSGHBOVSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OC3C(O)C(OC3n1c2c(nc1)C(N)NC[NH2+]2)COP(=O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)OP(=O)(O)O)[NH2+]CNC2N
CACTVS 3.341N[C@@H]1NC[NH2+]c2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc2c(n1[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)O)O)O)O)OP(=O)(O)O)[NH2+]CNC2N
CACTVS 3.341N[CH]1NC[NH2+]c2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O[P](O)(O)=O
FormulaC15 H29 N5 O17 P3
Name2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE
ChEMBL
DrugBankDB04497
ZINC
PDB chain1qmg Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qmg Structure of Spinach Acetohydroxyacid Isomeroreductase Complexed with its Product of Reaction Dihydroxy-Methylvalerate, Manganese and Adp-Ribose
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W133 G134 S135 Q136 R162 S165 S167 M186 L199 I200 S201 D202 A204 H226 S518 T519 R589
Binding residue
(residue number reindexed from 1)		W48 G49 S50 Q51 R77 S80 S82 M101 L114 I115 S116 D117 A119 H141 S433 T434 R504
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K252 D315 E319
Catalytic site (residue number reindexed from 1) K167 D230 E234
Enzyme Commision number 1.1.1.86: ketol-acid reductoisomerase (NADP(+)).
Gene Ontology
Molecular Function
GO:0004455 ketol-acid reductoisomerase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0009082 branched-chain amino acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1qmg, PDBe:1qmg, PDBj:1qmg
PDBsum1qmg
PubMed10739911
UniProtQ01292|ILV5_SPIOL Ketol-acid reductoisomerase, chloroplastic (Gene Name=AHRI)

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