Structure of PDB 6vgs Chain AAA Binding Site BS02

Receptor Information
>6vgs Chain AAA (length=539) 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
SALLKERKPVYINLPVDVAAAKAEKPSLPLKNTSDQEILNKIQESLKNAK
KPIVITGHEIISFGLEKTVSQFISKTKLPITTLNFGKSSVDEALPSFLGI
YNGKLSEPNLKEFVESADFILMLGVKLTDSSTGVFTHHLNENKMISLNID
EGKIFNESIQNFDFESLISSLLDLSEIEYKGKYIDKDFVPSNALLSQDRL
WQAVENLTQSNETIVAEQGTSFFGASPIFLKPKSHFIGQPLWGSIGYTFP
AALGSQIADKESRHLLFIGDGSLQLTVQELGLAIREKINPICFIINNDGY
TVEREIHGPNQSYNDIPMWNYSKLPESFGATEERVVSKIVRTENEFVSVM
KEAQADPNRMYWIELILAKEDAPKVLKKMGKLFAEQNKS
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)		T379 G402 S403 I404 G428 G430 S431 N456 G458 Y459 T460 V461 E462
Binding residue
(residue number reindexed from 1)		T370 G393 S394 I395 G419 G421 S422 N447 G449 Y450 T451 V452 E453
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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