Structure of PDB 6vgs Chain BBB Binding Site BS01

Receptor Information
>6vgs Chain BBB (length=543) Species: 1360 (Lactococcus lactis subsp. lactis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYTVGDYLLDRLHELGIEEIFGVPGDYNLQFLDHIISRKDMKWVGNANEL
NASYMADGYARTKKAAAFLTTFGVGELSAVNGLAGSYAENLPVVEIVGSP
TSKVQNEGKFVHHTLADGDFKHFMKMHEPVTAARTLLTAENATVEIDRVL
SALLKERKPVYINLPVDVAAAKAEKPSLPLTSNTSDQEILNKIQESLKNA
KKPIVITGHEIISFGLEKTVSQFISKTKLPITTLNFGKSSVDEALPSFLG
IYNGKLSEPNLKEFVESADFILMLGVKLTDSSTGVFTHHLNENKMISLNI
DEGKIFNESIQNFDFESLISSLLDLSEIEYKGKYIDKKQEDFVPSNALLS
QDRLWQAVENLTQSNETIVAEQGTSFFGASPIFLKPKSHFIGQPLWGSIG
YTFPAALGSQIADKESRHLLFIGDGSLQLTVQELGLAIREKINPICFIIN
NDGYTVEREIHGPNQSYNDIPMWNYSKLPESFGATEERVVSKIVRTENEF
VSVMKEAQADPNRMYWIELILAKEDAPKVLKKMGKLFAEQNKS
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 chain6vgs Chain AAA Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vgs Isobutanol production freed from biological limits using synthetic biochemistry.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P24 E49 V74
Binding residue
(residue number reindexed from 1)		P24 E49 V74
Annotation score1
Enzymatic activity
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:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6vgs, PDBe:6vgs, PDBj:6vgs
PDBsum6vgs
PubMed32855421
UniProtA0A0B8QZ66

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