Structure of PDB 4bps Chain A Binding Site BS01

Receptor Information
>4bps Chain A (length=331) Species: 132248 (Streptomyces hygroscopicus subsp. ascomyceticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SISVTAPYCRFEKTGSPDLEGDETVLGLIEHGTGHTDVSLVDGAPRTAVH
TTTRDDEAFTEVWHAQRPVESGMDNGIAWARTDAYLFGVVRTGESGRYAD
ATAALYTNVFQLTRSLGYPLLARTWNYVSGINTTNADGLEVYRDFCVGRA
QALDEGGIDPATMPAATGIGAHGGGITCVFLAARGGVRINIENPAVLTAH
HYPTTYGPRPPVFARATWLGPPEGGRLFISATAGILGHRTVHHGDVTGQC
EVALDNMARVIGAENLRRHGVQRGHVLADVDHLKVYVRRREDLDTVRRVC
AARLSSTAAVALLHTDIAREDLLVEIEGMVA
Ligand information
Ligand ID3EB
InChIInChI=1S/C10H10O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)(H,13,14)
InChIKeyXUOCLOJWCPUKCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CCc1cccc(c1)C(O)=O
ACDLabs 12.01O=C(O)c1cccc(c1)CCC(=O)O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=O)O)CCC(=O)O
FormulaC10 H10 O4
Name3-(2-CARBOXYETHYL)BENZOIC ACID
ChEMBLCHEMBL2365081
DrugBank
ZINCZINC000095590835
PDB chain4bps Chain A Residue 1345 [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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PDB4bps Mechanistic Implications for the Chorismatase Fkbo Based on the Crystal Structure.
Resolution1.081 Å
Binding residue
(original residue number in PDB)		Y155 R162 A179 T180 G181 Y215 F226 A244 I248 E338
Binding residue
(residue number reindexed from 1)		Y142 R149 A166 T167 G168 Y202 F213 A231 I235 E325
Annotation score1
Binding affinityMOAD: Ki=1.02mM
PDBbind-CN: -logKd/Ki=2.99,Ki=1.02mM
Enzymatic activity
Enzyme Commision number 3.3.2.13: chorismatase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016803 ether hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:4bps, PDBe:4bps, PDBj:4bps
PDBsum4bps
PubMed24036425
UniProtQ9KID9|FKBO_STRHY Chorismatase (Gene Name=fkbO)

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