Structure of PDB 3ip8 Chain A Binding Site BS01

Receptor Information
>3ip8 Chain A (length=232) Species: 518 (Bordetella bronchiseptica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIGMIVPPAAGLVPADGARLYPDLPFIASGLGLGSVTPEGYDAVIESVV
DHARRLQKQGAAVVSLMGTSLSFYRGAAFNAALTVAMREATGLPCTTMST
AVLNGLRALGVRRVALATAYIDDVNERLAAFLAEESLVPTGCRSLGITGV
EAMARVDTATLVDLCVRAFEAAPDSDGILLSCGGLLTLDAIPEVERRLGV
PVVSSSPAGFWDAVRLAGGGAKARPGYGRLFD
Ligand information
Ligand IDB85
InChIInChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
InChIKeyOGBVRMYSNSKIEF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352O[P](O)(=O)Cc1ccccc1
ACDLabs 11.02O=P(O)(O)Cc1ccccc1
OpenEye OEToolkits 1.7.0c1ccc(cc1)CP(=O)(O)O
FormulaC7 H9 O3 P
Namebenzylphosphonic acid
ChEMBLCHEMBL299737
DrugBank
ZINCZINC000002168364
PDB chain3ip8 Chain A Residue 249 [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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PDB3ip8 Structure-Guided Directed Evolution of Alkenyl and Arylmalonate Decarboxylases.
Resolution1.498 Å
Binding residue
(original residue number in PDB)		P14 P15 G74 T75 S76 Y126 V156 C188 G189 G190
Binding residue
(residue number reindexed from 1)		P8 P9 G68 T69 S70 Y120 V150 C182 G183 G184
Annotation score1
Binding affinityMOAD: Ki=5.2mM
PDBbind-CN: -logKd/Ki=2.28,Ki=5.2mM
Enzymatic activity
Enzyme Commision number 4.1.1.76: arylmalonate decarboxylase.
Gene Ontology
Molecular Function
GO:0016831 carboxy-lyase activity
GO:0047436 arylmalonate decarboxylase activity

View graph for
Molecular Function
External links
PDB RCSB:3ip8, PDBe:3ip8, PDBj:3ip8
PDBsum3ip8
PubMed19739187
UniProtQ05115|AMDA_BORBO Arylmalonate decarboxylase

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