Structure of PDB 4em6 Chain B Binding Site BS01

Receptor Information
>4em6 Chain B (length=546) Species: 224914 (Brucella melitensis bv. 1 str. 16M) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDATKLEATVAKLKKHWAESAPRDMRAAFSADPGRFGRYSLCLDDLLFDW
SKCRVNDETMALLKELAVAADVEGRRAAMFAGEHINNTEDRAVLHVALRD
TSSKEVLVDGHNVLPDVKHVLDRMAAFADGIRSGALKGATGRKITDIVNI
GIGGSDLGPVMATLALAPYHDEPRAHFVSNIDGAHIADTLSPLDPASTLI
IVASKTFTTIETMTNAQTARKWVADTLGEAAVGAHFAAVSTALDKVAAFG
IPEDRVFGFWDWVGGRYSVWSAIGLPVMIAVGPDNFRKFLAGAHAMDVHF
RDAPLEKNLPVMLGLIGYWHRAICGYGSRAIIPYDQRLSRLPAYLQQLDM
ESNGKSVTLDGKPVSGPTGPVVWGEPGTNGQHAFFQLLHQGTDTIPLEFI
VAAKGHEPTLDHQHEMLMANCLAQSEALMKGRTLDEARAQLQAKNLPASQ
VERIAPHRVFSGNRPSLTLIHDMLDPYTLGRLIALYEHRVFVEAQIFGIN
AFDQWGVELGKELATELLPVVSGKEGASGRDASTQGLVAHLHARRK
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 chain4em6 Chain B Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4em6 The structure of Glucose-6-phosphate isomerase (GPI) from Brucella melitensis
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A169 H172
Binding residue
(residue number reindexed from 1)		A167 H170
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K207 E213 G267 R268 E353 H384 K513
Catalytic site (residue number reindexed from 1) K205 E211 G265 R266 E351 H382 K511
Enzyme Commision number 5.3.1.9: glucose-6-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004347 glucose-6-phosphate isomerase activity
GO:0016853 isomerase activity
GO:0048029 monosaccharide binding
GO:0097367 carbohydrate derivative binding
Biological Process
GO:0006094 gluconeogenesis
GO:0006096 glycolytic process
GO:0051156 glucose 6-phosphate metabolic process
GO:1901135 carbohydrate derivative metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4em6, PDBe:4em6, PDBj:4em6
PDBsum4em6
PubMed
UniProtQ8YF86|G6PI_BRUME Glucose-6-phosphate isomerase (Gene Name=pgi)

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