Structure of PDB 3fr8 Chain A Binding Site BS02

Receptor Information
>3fr8 Chain A (length=501) Species: 39947 (Oryza sativa Japonica Group) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAMPSLDFDTSVFNKEKVSLAGHEEYIVRGGRNLFPLLPEAFKGIKQIGV
IGWGSQGPAQAQNLRDSLAEAKSDIVVKIGLRKGSKSFDEARAAGFTEES
GTLGDIWETVSGSDLVLLLISDAAQADNYEKIFSHMKPNSILGLSHGFLL
GHLQSAGLDFPKNISVIAVCPKGMGPSVRRLYVQGKEINGAGINSSFAVH
QDVDGRATDVALGWSVALGSPFTFATTLEQEYKSDIFGERGILLGAVHGI
VEALFRRYTEQGMDEEMAYKNTVEGITGIISKTISKKGMLEVYNSLTEEG
KKEFNKAYSASFYPCMDILYECYEDVASGSEIRSVVLAGRRFYEKEGLPA
FPMGNIDQTRMWKVGEKVRSTRPENDLGPLHPFTAGVYVALMMAQIEVLR
KKGHSYSEIINESVIESVDSLNPFMHARGVAFMVDNCSTTARLGSRKWAP
RFDYILTQQAFVTVDKDAPINQDLISNFMSDPVHGAIEVCAELRPTVDIS
V
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 chain3fr8 Chain A Residue 601 [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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PDB3fr8 Conformational changes in a plant ketol-acid reductoisomerase upon Mg(2+) and NADPH binding as revealed by two crystal structures
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W133 G134 S135 Q136 R162 S165 S167 L199 I200 S201 D202 A204 S225 H226 M254 S518
Binding residue
(residue number reindexed from 1)		W53 G54 S55 Q56 R82 S85 S87 L119 I120 S121 D122 A124 S145 H146 M174 S438
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K252 D315 E319
Catalytic site (residue number reindexed from 1) K172 D235 E239
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:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0070402 NADPH 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:0009507 chloroplast

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3fr8, PDBe:3fr8, PDBj:3fr8
PDBsum3fr8
PubMed19362563
UniProtQ65XK0|ILV5_ORYSJ Ketol-acid reductoisomerase, chloroplastic (Gene Name=Os05g0573700)

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