Structure of PDB 6vgs Chain CCC Binding Site BS02

Receptor Information
>6vgs Chain CCC (length=540) 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
SALLKERKPVYINLPVDVAAAKAEKPSLPLKSNTSDQEILNKIQESLKNA
KKPIVITGHEIISFGLEKTVSQFISKTKLPITTLNFGKSSVDEALPSFLG
IYNGKLSEPNLKEFVESADFILMLGVKLTDSSTGVFTHHLNENKMISLNI
DEGKIFNESIQNFDFESLISSLLDLSEIEYKGKYIDKDFVPSNALLSQDR
LWQAVENLTQSNETIVAEQGTSFFGASPIFLKPKSHFIGQPLWGSIGYTF
PAALGSQIADKESRHLLFIGDGSLQLTVQELGLAIREKINPICFIINNDG
YTVEREIHGPNQSYNDIPMWNYSKLPESFGATEERVVSKIVRTENEFVSV
MKEAQADPNRMYWIELILAKEDAPKVLKKMGKLFAEQNKS
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 CCC Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6vgs Isobutanol production freed from biological limits using synthetic biochemistry.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T379 G402 S403 I404 G428 G430 S431 N456 G458 Y459 T460 V461 E462
Binding residue
(residue number reindexed from 1)		T371 G394 S395 I396 G420 G422 S423 N448 G450 Y451 T452 V453 E454
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

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

[Back to BioLiP]