Structure of PDB 2q5q Chain B Binding Site BS06

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 5003 [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)		R60 R214 R215 M238 R240 L375 L395 M396 A397
Binding residue
(residue number reindexed from 1)		R61 R215 R216 M239 R241 L369 L389 M390 A391
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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