Structure of PDB 3r4i Chain B Binding Site BS01

Receptor Information
>3r4i Chain B (length=319) Species: 266265 (Paraburkholderia xenovorans LB400) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALTPAEVLFDVLPACDHYAGSEKLMLKSLALQQQLGPVFDITLDCEDGAQ
VGREAQHAELVASLLGSEHDRFGRVGVRIHDFDHAHWRDDVRLILRAAKR
APAYITLPKIRHVHDAAEMVAFIEATRRELGIAQPVPVQLLVETHGALTR
VFDLAALPGVEALSFGLMDFVSAHDGAIPDTAMRSPGQFDHPLVRRAKLE
ISAACHAYGKVPSHNVSTEVRDMSVVANDAARARNEFGYTRMWSIHPAQI
EAIVAAFAPRDEEITTATEILLAAQSAQWGPTRYHDTLHDRASYRYYWSV
LRRAQATGRAVPQDAAPLF
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 chain3r4i Chain B Residue 339 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r4i Crystal structure of a Citrate lyase (Bxe_B2899) from BURKHOLDERIA XENOVORANS LB400 at 2.24 A resolution
Resolution2.24 Å
Binding residue
(original residue number in PDB)		E151 D177
Binding residue
(residue number reindexed from 1)		E143 D169
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.3.6: citrate (pro-3S)-lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008815 citrate (pro-3S)-lyase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0047777 (S)-citramalyl-CoA lyase activity
Biological Process
GO:0106064 regulation of cobalamin metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3r4i, PDBe:3r4i, PDBj:3r4i
PDBsum3r4i
PubMed
UniProtQ13S43

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