Structure of PDB 2ag1 Chain D Binding Site BS01

Receptor Information
>2ag1 Chain D (length=553) Species: 294 (Pseudomonas fluorescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MITGGELVVRTLIKAGVEHLFGLHGAHIDTIFQACLDHDVPIIDTRHEAA
AGHAAEGYARAGAKLGVALVTAGGGFTNAVTPIANAWLDRTPVLFLTGSG
ALRDDETNTLQAGIDQVAMAAPITKWAHRVMATEHIPRLVMQAIRAALSA
PRGPVLLDLPWDILMNQIDEDSVIIPDLVLSAHGARPDPADLDQALALLR
KAERPVIVLGSEASRTARKTALSAFVAATGVPVFADYEGLSMLSGLPDAM
RGGLVQNLYSFAKADAAPDLVLMLGARFGLNTGHGSGQLIPHSAQVIQVD
PDACELGRLQGIALGIVADVGGTIEALAQATAQDAAWPDRGDWCAKVTDL
AQERYASIAAKSSSEHALHPFHASQVIAKHVDAGVTVVADGALTYLWLSE
VMSRVKPGGFLCHGYLGSMGVGFGTALGAQVADLEAGRRTILVTGDGSVG
YSIGEFDTLVRKQLPLIVIIMNNQSWGATLHFQQLAVGPNRVTGTRLENG
SYHGVAAAFGADGYHVDSVESFSAALAQALAHNRPACINVAVALDPIPPE
ELI
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 chain2ag1 Chain C Residue 622 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ag1 Structure and mechanism of the ThDP-dependent benzaldehyde lyase from Pseudomonas fluorescens
Resolution2.58 Å
Binding residue
(original residue number in PDB)		H26 E50 T73 Q113
Binding residue
(residue number reindexed from 1)		H24 E48 T71 Q111
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:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process
GO:0019752 carboxylic acid metabolic process
Cellular Component
GO:0005948 acetolactate synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ag1, PDBe:2ag1, PDBj:2ag1
PDBsum2ag1
PubMed16302970
UniProtQ9F4L3

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