Structure of PDB 1c7i Chain A Binding Site BS01

Receptor Information
>1c7i Chain A (length=483) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THQIVTTQYGKVKGTTENGVHKWKGIPYAKPPVGQWRFKAPEPPEVWEDV
LDATVYGPVCPQPSDLLSLSYKELPRQSEDCLYVNVFAPDTPSQNLPVMV
WIHGGAFYLGAGSEPLYDGSKLAAQGEVIVVTLNYRLGPFGFMHLSSFDE
AYSDNLGLLDQAAALKWVRENISAFGGDPDNVTVFGESAGGMSIAALLAM
PAAKGLFQKAIMESGASRTMTKEQAASTAAAFLQVLGINESQLDRLHTVA
AEDLLKAADQLRIAEKENIFQLFFQPALDPKTLPEEPEKSIAEGAASGIP
LLIGTTRDEGYFFFTPDSDVYSQETLDAALEYLLGKPLAEKVADLYPRSL
ESQIHMVTDLLFWRPAVAFASAQSHYAPVWMYRFDWHPEKPPYNKAFHTL
ELPFVFGNLDELERMAKAEITDEVKQLSHTIQSAWTTFAKTGNPSTEAVN
WPAYHEESRETVILDSEITIENDPESEKRQKLF
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain1c7i Chain A Residue 746 [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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PDB1c7i A structural view of evolutionary divergence.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T2 H3
Binding residue
(residue number reindexed from 1)		T1 H2
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G106 A107 G139 S189 A190 L273 F275 E310 H399
Catalytic site (residue number reindexed from 1) G105 A106 G138 S188 A189 L272 F274 E309 H398
Enzyme Commision number 3.1.1.-
Gene Ontology
Molecular Function
GO:0004104 cholinesterase activity
GO:0052689 carboxylic ester hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:1c7i, PDBe:1c7i, PDBj:1c7i
PDBsum1c7i
PubMed10535917
UniProtP37967|PNBA_BACSU Para-nitrobenzyl esterase (Gene Name=pnbA)

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