Structure of PDB 4mfe Chain B Binding Site BS03

Receptor Information
>4mfe Chain B (length=594) Species: 347834 (Rhizobium etli CFN 42) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRATKLLTYLADVTVNGHPEAKDRPKPLENAARPVVPYAGVKDGTKQLLD
TLGPKKFGEWMRNEKRVLLTDTTMRDGHQSLLATRMRTYDIARIAGTYSH
ALPNLLSLECWGGATFDVSMRFLTEDPWERLALIREGAPNLLLQMLLRGA
NGVGYTNYPDNVVKYFVRQAAKGGIDLFRVFDCLNWVENMRVSMDAIAEE
NKLCEAAICYTGDILNSARPKYDLKYYTNLAVELEKAGAHIIAVKDMAGL
LKPAAAKVLFKALREATGLPIHFHTHDTSGIAAATVLAAVEAGVDAVDAA
MDALSGNTSQPCLGSIVEALSGSERDPGLDPAWIRRISFYWEAVRNQYAA
FESDLKGPASEVYLHEMPGGQFTNLKEQARSLGLETRWHQVAQAYADANQ
MFGDIVKVTPSSKVVGDMALMMVSQDLTVADVVSPDREVSFPESVVSMLK
GDLGQPPSGWPEALQKKALKGEKPYTVRPGSLLKEADLDAERKVIEKKLE
REVSDFEFASYLMYPKVFTDFALASDTYGPVSVLPTPAYFYGLADGEELF
ADIEKGKTLVIVNQAVSATDSQGMVTVFFELNGQPRRIKVPDRA
Ligand information
Ligand IDBTN
InChIInChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKeyYBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
CACTVS 3.385OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)O
OpenEye OEToolkits 1.7.6C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
OpenEye OEToolkits 1.7.6C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
FormulaC10 H16 N2 O3 S
NameBIOTIN
ChEMBLCHEMBL857
DrugBankDB00121
ZINCZINC000035024346
PDB chain4mfe Chain B Residue 1103 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mfe Insights into the carboxyltransferase reaction of pyruvate carboxylase from the structures of bound product and intermediate analogs.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		Y479 D482 G487
Binding residue
(residue number reindexed from 1)		Y9 D12 G17
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D549 D655 K718 H747 H749 T882
Catalytic site (residue number reindexed from 1) D76 D182 K245 H274 H276 T409
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:4mfe, PDBe:4mfe, PDBj:4mfe
PDBsum4mfe
PubMed24157795
UniProtQ2K340

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