Structure of PDB 1jsc Chain B Binding Site BS05

Receptor Information
>1jsc Chain B (length=550) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPDMDTSFVGLTGGQIFNEMMSRQNVDTVFGYPGGAILPVYDAIHNSDKF
NFVLPKHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVVTPMADAFADG
IPMVVFTGQVPTSAIGTDAFQEADVVGISRSCTKWNVMVKSVEELPLRIN
EAFEIATSGRPGPVLVDLPKDVTAAILRNPIPTKTTLPSNALTSRAQDEF
VMQSINKAADLINLAKPVLYVGAGILNHADGPRLLKELSDRAQIPVTTTL
QGLGSFDQEDPKSLDMLGMHGCATANLAVQNADLIIAVGARFDDRVTGNI
SKFAPEARRAAIIHFEVSPKNINKVVQTQIAVEGDATTNLGKMMSKIFPV
RSEWFAQINKWKKEYEETPGSKIKPQTVIKKLSKVANDTGRHVIVTTGVG
QHQMWAAQHWTWRNPHTFITSGGLGTMGYGLPAAIGAQVAKPESLVIDID
GDASFNMTLTELSSAVQAGTPVKILILNNEEQGMVTQWQSLFEHRYSHTH
QLNPDFIKLAEAMGLKGLRVKKQEELDAKLKEFVSTKGPVLLEVEVDKKV
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain1jsc Chain B Residue 1700 [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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PDB1jsc Crystal structure of yeast acetohydroxyacid synthase: a target for herbicidal inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V497 G498 Q499 H500 M525 D550 A551 S552 N577
Binding residue
(residue number reindexed from 1)		V399 G400 Q401 H402 M427 D452 A453 S454 N479
Annotation score1
Enzymatic activity
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003984 acetolactate synthase activity
GO:0016740 transferase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide 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:0005739 mitochondrion
GO:0005948 acetolactate synthase complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1jsc, PDBe:1jsc, PDBj:1jsc
PDBsum1jsc
PubMed11902841
UniProtP07342|ILVB_YEAST Acetolactate synthase catalytic subunit, mitochondrial (Gene Name=ILV2)

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