Structure of PDB 3rrv Chain C Binding Site BS01

Receptor Information
>3rrv Chain C (length=249) Species: 1770 (Mycobacterium avium subsp. paratuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDMPTEIDVRADGALRIITLNRPDSLNSVNDDLHVGLARLWQRLTDDPTA
RAAVITGAGRAFSAGGDFGYLKELSADADLRAKTIRDGREIVLGMARCRI
PVVAAVNGPAVGLGCSLVALSDIVYIAENAYLADPHVQVGLVAADGGPLT
WPLHISLLLAKEYALTGTRISAQRAVELGLANHVADDPVAEAIACAKKIL
ELPQQAVESTKRVLNIHLERAVLASLDYALSAESQSFVTEDFRSIVTKL
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 chain3rrv Chain C Residue 255 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rrv Increasing the structural coverage of tuberculosis drug targets.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		H137 D146 E234
Binding residue
(residue number reindexed from 1)		H136 D145 E233
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G67 L72 G89 L114 S117 H137 A145 D228
Catalytic site (residue number reindexed from 1) G66 L71 G88 L113 S116 H136 A144 D227
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3rrv, PDBe:3rrv, PDBj:3rrv
PDBsum3rrv
PubMed25613812
UniProtQ743A2

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