Structure of PDB 2q5q Chain B Binding Site BS05

Receptor Information
>2q5q Chain B (length=535) Species: 192 (Azospirillum brasilense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMKLAEALLRALKDRGAQAMFGIPGDFALPFFKVAEETQILPLHTLSHEP
AVGFAADAAARYSSTLGVAAVTYGAGAFNMVNAVAGAYAEKSPVVVISGA
PGTTEGNAGLLLHHQGRTLDTQFQVFKEITVAQARLDDPAKAPAEIARVL
GAARAQSRPVYLEIPRNMVNAEVEPVGDDPAWPVDRDALAACADEVLAAM
RSATSPVLMVCVEVRRYGLEAKVAELAQRLGVPVVTTFMGRGLLADAPTP
PLGTYIGVAGDAEITRLVEESDGLFLLGAILSDTNFAVSQRKIDLRKTIH
AFDRAVTLGYHTYADIPLAGLVDALLERLPPSEPHAYPTGLQADGEPIAP
MDIARAVNDRVRAGQEPLLIAADMGDCLFTAMDMIDAGLMAPGYYAGMGF
GVPAGIGAQCVSGGKRILTVVGDGAFQMTGWELGNCRRLGIDPIVILFNN
ASWEMLRTFQPESAFNDLDDWRFADMAAGMGGDGVRVRTRAELKAALDKA
FATRGRFQLIEAMIPRGVLSDTLARFVQGQKRLHA
Ligand information
Ligand IDKPV
InChIInChI=1S/C11H12O3/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
InChIKeyMJXXAPORLGKVLB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C(=O)CCCc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCC(=O)C(=O)O
ACDLabs 10.04O=C(O)C(=O)CCCc1ccccc1
FormulaC11 H12 O3
Name5-PHENYL-2-KETO-VALERIC ACID;
2-OXO-5-PHENYLPENTANOIC ACID
ChEMBL
DrugBankDB08050
ZINC
PDB chain2q5q Chain B Residue 5002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2q5q Molecular mechanism of allosteric substrate activation in a thiamine diphosphate-dependent decarboxylase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D25 H112 H113
Binding residue
(residue number reindexed from 1)		D26 H113 H114
Annotation score2
Enzymatic activity
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016831 carboxy-lyase activity
GO:0030976 thiamine pyrophosphate binding
GO:0047434 indolepyruvate decarboxylase activity
Biological Process
GO:0009851 auxin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2q5q, PDBe:2q5q, PDBj:2q5q
PDBsum2q5q
PubMed17905741
UniProtP51852|DCIP_AZOBR Indole-3-pyruvate decarboxylase (Gene Name=ipdC)

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