Structure of PDB 3cv1 Chain A Binding Site BS01

Receptor Information
>3cv1 Chain A (length=529) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATTTDELAFTRPYGEQEKQILTAEAVEFLTELVTHFTPQRNKLLAARIQQ
QQDIDNGTLPDFISETASIRDADWKIRGIPADLEDRRVEITGPVERKMVI
NALNANVKVFMADFEDSLAPDWNKVIDGQINLRDAVNGTISYTNEAGKIY
QLKPNPAVLICRVRGLHLPEKHVTWRGEAIPGSLFDFALYFFHNYQALLA
KGSGPYFYLPKTQSWQEAAWWSEVFSYAEDRFNLPRGTIKATLLIETLPA
VFQMDEILHALRDHIVGLNCGRWDYIFSYIKTLKNYPDRVLPDRQAVTMD
KPFLNAYSRLLIKTCHKRGAFAMGGMAAFIPSKDEEHNNQVLNKVKADKS
LEANNGHDGTWIAHPGLADTAMAVFNDILGSRKNQLEVMREQDAPITADQ
LLAPCDGERTEEGMRANIRVAVQYIEAWISGNGCVPIYGLMEDAATAEIS
RTSIWQWIHHQKTLSNGKPVTKALFRQMLGEEMKVIASELGEERFSQGRF
DDAARLMEQITTSDELIDFLTLPGYRLLA
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 chain3cv1 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cv1 Atomic resolution structures of Escherichia coli and Bacillus anthracis malate synthase A: comparison with isoform G and implications for structure-based drug discovery
Resolution1.68 Å
Binding residue
(original residue number in PDB)		Q53 Q56
Binding residue
(residue number reindexed from 1)		Q49 Q52
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.3.9: malate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004474 malate synthase activity
GO:0016740 transferase activity
Biological Process
GO:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Cellular Component
External links
PDB RCSB:3cv1, PDBe:3cv1, PDBj:3cv1
PDBsum3cv1
PubMed18714089
UniProtP08997|MASY_ECOLI Malate synthase A (Gene Name=aceB)

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