Structure of PDB 4e9a Chain A Binding Site BS02

Receptor Information
>4e9a Chain A (length=163) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALLEIIHYPSKILRTISKEVVSFDAKLHQQLDDMYETMIASEGIGLAAIQ
VGLPLRMLIINLPQEDGVQHKEDCLEIINPKFIETGGSMMYKEGCLSVPG
FYEEVERFEKVKIEYQNRFAEVKVLEASELLAVAIQHEIDHLNGVLFVDK
LSILKRKKFEKEL
Ligand information
Ligand IDQAP
InChIInChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
InChIKeySWUARLUWKZWEBQ-VQHVLOKHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc(C=CC(=O)OCCc2ccccc2)cc1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCOC(=O)C=Cc2ccc(c(c2)O)O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCOC(=O)/C=C/c2ccc(c(c2)O)O
CACTVS 3.370Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
ACDLabs 12.01O=C(OCCc1ccccc1)\C=C\c2cc(O)c(O)cc2
FormulaC17 H16 O4
Name2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
ChEMBLCHEMBL319244
DrugBank
ZINCZINC000000001083
PDB chain4e9a Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e9a Identification of Novel Peptide Deformylase Inhibitors from Natural Products
Resolution1.662 Å
Binding residue
(original residue number in PDB)		G44 I45 E94 G95 C96 L97 P100 G101 Y103 L131 A135 H138 E139
Binding residue
(residue number reindexed from 1)		G43 I44 E93 G94 C95 L96 P99 G100 Y102 L130 A134 H137 E138
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G46 Q51 C96 L97 H138 E139 H142
Catalytic site (residue number reindexed from 1) G45 Q50 C95 L96 H137 E138 H141
Enzyme Commision number 3.5.1.88: peptide deformylase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0042586 peptide deformylase activity
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0018206 peptidyl-methionine modification

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Molecular Function
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Biological Process
External links
PDB RCSB:4e9a, PDBe:4e9a, PDBj:4e9a
PDBsum4e9a
PubMed
UniProtQ672W7

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