Structure of PDB 4loc Chain A Binding Site BS03

Receptor Information
>4loc Chain A (length=595) 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
ELFADIEKTLVIVNQAVSATDSQGMVTVFFELNGQPRRIKVPDRA
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 chain4loc Chain A Residue 1104 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4loc The role of biotin and oxamate in the carboxyltransferase reaction of pyruvate carboxylase.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		Y479 D482 P489 F595 R1066
Binding residue
(residue number reindexed from 1)		Y9 D12 P19 F125 R594
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:4loc, PDBe:4loc, PDBj:4loc
PDBsum4loc
PubMed25157442
UniProtQ2K340

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