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Structure of PDB 3efs Chain B Binding Site BS03

Receptor Information
>3efs Chain B (length=232) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKNLIWLKEVDSTQERLKEWNVSYGTALVADRQTKGRGRLGRKWLSQEGG
LYFSFLLNPKEFENLLQLPLVLGLSVSEALEEITEIPFSLKWPNDVYFQE
KKVSGVLRELSKDKLIVGIGINVNQREIPEEIKDRATTLYEITGKDWDRK
EVLLKVLKRISENLKKFKEKSFKEFKGKIESKMLYLGEEVKLLGEGKITG
KLVGLSEKGGALILTEEGIKEILSGEFSLRRS
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 chain3efs Chain B Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3efs Structural and functional studies of the biotin protein ligase from Aquifex aeolicus reveal a critical role for a conserved residue in target specificity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S13 T14 Q15 Q34 G37 R38 R40 W45 Y53 F54 G106 G119 I120 G121
Binding residue
(residue number reindexed from 1)		S12 T13 Q14 Q33 G36 R37 R39 W44 Y52 F53 G105 G118 I119 G120
Annotation score5
Binding affinityMOAD: Kd=3.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) R40 K103 R231
Catalytic site (residue number reindexed from 1) R39 K102 R230
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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External links

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