Structure of PDB 8hp4 Chain B Binding Site BS02

Receptor Information
>8hp4 Chain B (length=530) Species: 5482 (Candida tropicalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEITLGRFFFERLHQLQVDTVFGLPGDFNLALLDKIYEVDGMRWAGNANE
LNAGYAADGYARVNPNGLAALVSTFGVGELSLTNAIAGSYSEHVGIINLV
GVPSLHHTLGNGDFTVFHRMFKNISQTSAFISDPNTAASEIDRCIRDAYV
YQRPVYIGLPSNLVDVKVPKSLLDKKIDLSLHPNEPESQAEVVETVEKFI
SEASNPVILVDACAIRHNCLKEVAELIAETQFPVFTTPMGKSSVDESNPR
FGGVYVGSLSSPDVKEAVESADLVLSVGAMLNVVEFHSDYTKIRQATFPG
VQMKEALQVLLKTVKKSVNPKYVPAPVPATPGNNDPVSQEYLWRKVSDWF
QEGDVIISETGTSAFGIVQSKFPKNAIGISQVLWGSIGYATGATCGAAMA
AQEIDPKKRVILFTGDGSLQLTVQEISTMCKWDCYNTYLYVLNNDGYTIE
RLIHGEKAQYNDIQPWNNLQLLPLFNAKKYETKRISTVGELNDLFTNKEF
AVPDRIRMVEIMLPVMDAPANLVAQAKQSA
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 chain8hp4 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hp4 Protein engineering of pyruvate decarboxylase to remove the rate-limiting bottleneck in the cascade pathway of tyrosol synthesis
Resolution2.52 Å
Binding residue
(original residue number in PDB)		T392 S416 I417 G445 G447 S448 N474 G476 Y477 T478 I479 E480
Binding residue
(residue number reindexed from 1)		T362 S386 I387 G415 G417 S418 N444 G446 Y447 T448 I449 E450
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004737 pyruvate decarboxylase activity
GO:0016831 carboxy-lyase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
Biological Process
GO:0000949 aromatic amino acid family catabolic process to alcohol via Ehrlich pathway
Cellular Component
GO:0005634 nucleus
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8hp4, PDBe:8hp4, PDBj:8hp4
PDBsum8hp4
PubMed
UniProtC5MDS4

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