Structure of PDB 3efr Chain A Binding Site BS01

Receptor Information
>3efr Chain A (length=233) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFKNLIWLKEVDSTQERLKEWNVSYGTALVADRQTKGRGGLGRKWLSQEG
GLYFSFLLNPKEFENLLQLPLVLGLSVSEALEEITEIPFSLKWPNDVYFQ
EKKVSGVLRELSKDKLIVGIGINVNQREIPEEIKDRATTLYEITGKDWDR
KEVLLKVLKRISENLKKFKEKSFKEFKGKIESKMLYLGEEVKLLGEGKIT
GKLVGLSEKGGALILTEEGIKEILSGEFSLRRS
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 chain3efr Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3efr Structural and functional studies of the biotin protein ligase from Aquifex aeolicus reveal a critical role for a conserved residue in target specificity.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		S13 T14 Q15 Q34 G37 R38 G40 L46 Y53 F54 G106 L108 G119 I120 G121
Binding residue
(residue number reindexed from 1)		S13 T14 Q15 Q34 G37 R38 G40 L46 Y53 F54 G106 L108 G119 I120 G121
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=5.08,Kd=8.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) G40 K103 R231
Catalytic site (residue number reindexed from 1) G40 K103 R231
Enzyme Commision number 6.3.4.15: biotin--[biotin carboxyl-carrier protein] ligase.
Gene Ontology
Molecular Function
GO:0004077 biotin--[biotin carboxyl-carrier protein] ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3efr, PDBe:3efr, PDBj:3efr
PDBsum3efr
PubMed19385043
UniProtO66837

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