Structure of PDB 4mfd Chain B Binding Site BS01

Receptor Information
>4mfd Chain B (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 IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4mfd Chain B Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mfd Insights into the carboxyltransferase reaction of pyruvate carboxylase from the structures of bound product and intermediate analogs.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		D549 K718 H747 H749
Binding residue
(residue number reindexed from 1)		D79 K248 H277 H279
Annotation score1
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:4mfd, PDBe:4mfd, PDBj:4mfd
PDBsum4mfd
PubMed24157795
UniProtQ2K340

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