Structure of PDB 7orx Chain CCC Binding Site BS02

Receptor Information
>7orx Chain CCC (length=531) Species: 101510 (Rhodococcus jostii RHA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQGMATVSEVTYELLRARGLTTVFGNPGSNELPFLSGMPDDFRYVLGLHE
GAVLSMADGYSLVTGEATLVNLHAASGSGNAMGALTNSVYSHSPLVVTAG
QQVRSTIGQEVMLSNVDAGTLMKPLVKWSSEPTCAEDVPRTINQAIHTAL
LPAKGPVYVSVPYDDWAAEAPPESAGLLAREVHSAASLSGDQINDLIETL
ESATNPVLVLGPAVDADRANADAVLLAEKLRAPVWIAPSPSRCPFPTRHP
SFRGVLPAGVADLSKTLEGHDLILVVGAPVFRYHQYVPGNYLPGGARLIH
VTDDGGEAARAPIGEAYVAPVGSTLEILANMVKPSDRSPLPPLGDFEEAV
SVGAGLDPAQLFALVRAGAPDDAIYVNESTSTSDAFWSQMDLSHQGSYYF
PASGGLGFGLPAAVGAQLASPDRQVIGLIGDGSANYGITALWSAAQYKIP
VVIIILNNGTYGALRGFSKILNTGETPGLDVPGIDFVHLAEGYGVRGTAV
ATAEDFTTAFKSALAADAPTLIEVRTNFDES
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 chain7orx Chain DDD Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7orx Characterization of Thiamine Diphosphate-Dependent 4-Hydroxybenzoylformate Decarboxylase Enzymes from
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N23 S26 E47 H70
Binding residue
(residue number reindexed from 1)		N26 S29 E50 H73
Annotation score1
Enzymatic activity
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003984 acetolactate synthase activity
GO:0016829 lyase activity
GO:0030976 thiamine pyrophosphate binding
GO:0050660 flavin adenine dinucleotide binding
GO:0050695 benzoylformate decarboxylase activity
Biological Process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7orx, PDBe:7orx, PDBj:7orx
PDBsum7orx
PubMed
UniProtQ0SCE8

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