Structure of PDB 4mim Chain C Binding Site BS02

Receptor Information
>4mim Chain C (length=597) Species: 347834 (Rhizobium etli CFN 42) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRATKLLTYLADVTVNGHPEAKDRPKPLENAARPVVPYANGNGVKDGTKQ
LLDTLGPKKFGEWMRNEKRVLLTDTTMRDGHQSLLATRMRTYDIARIAGT
YSHALPNLLSLECWGGATFDVSMRFLTEDPWERLALIREGAPNLLLQMLL
RGANGVGYTNYPDNVVKYFVRQAAKGGIDLFRVFDCLNWVENMRVSMDAI
AEENKLCEAAICYTGDILNSARPKYDLKYYTNLAVELEKAGAHIIAVKDM
AGLLKPAAAKVLFKALREATGLPIHFHTHDTSGIAAATVLAAVEAGVDAV
DAAMDALSGNTSQPCLGSIVEALSGSERDPGLDPAWIRRISFYWEAVRNQ
YAAFESDLKGPASEVYLHEMPGGQFTNLKEQARSLGLETRWHQVAQAYAD
ANQMFGDIVKVTPSSKVVGDMALMMVSQDLTVADVVSPDREVSFPESVVS
MLKGDLGQPPSGWPEALQKKALKGEKPYTVRPGSLLKEADLDAERKVIEK
KLEREVSDFEFASYLMYPKVFTDFALASDTYGPVSVLPTPAYFYGLADGE
ELFADIEKGKTLVIVNQAVSATDSQGMVTVFFELNGQPRRIKVPDRA
Ligand information
Ligand IDBPV
InChIInChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
InChIKeyPRRZDZJYSJLDBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(=O)C(=O)O)Br
ACDLabs 10.04BrCC(=O)C(=O)O
CACTVS 3.341OC(=O)C(=O)CBr
FormulaC3 H3 Br O3
NameBromopyruvate;
Bromopyruvic acid;
3-bromo-2-oxopropanoic acid
ChEMBLCHEMBL177837
DrugBankDB17135
ZINCZINC000001718542
PDB chain4mim Chain C Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mim Insights into the carboxyltransferase reaction of pyruvate carboxylase from the structures of bound product and intermediate analogs.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		R548 Q552 L619 R621
Binding residue
(residue number reindexed from 1)		R78 Q82 L149 R151
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D549 D655 K718 H747 H749 T882
Catalytic site (residue number reindexed from 1) D79 D185 K248 H277 H279 T412
Enzyme Commision number 6.4.1.1: pyruvate carboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004736 pyruvate carboxylase activity
GO:0005524 ATP binding
Biological Process
GO:0006090 pyruvate metabolic process
GO:0006094 gluconeogenesis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4mim, PDBe:4mim, PDBj:4mim
PDBsum4mim
PubMed24157795
UniProtQ2K340

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