Structure of PDB 2ejf Chain A Binding Site BS01

Receptor Information
>2ejf Chain A (length=235) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLGLKTSIIGRRVIYFQEITSTNEFAKTSYLEEGTVIVADKQTMGHGALN
RKWESPEGGLWLSIVLSPKVPQKDLPKIVFLGAVGVVETLKEFSIDGRIK
WPNDVLVNYKAIAGVLVEGKGDKIVLGIGLNVNNKVPNGATSMKLELGSE
VPLLSVFRSLITNLDRLYLNFLKNPMDILNLVRDNMILGVRVKILGDGSF
EGIAEDIDDFGRLIIRLDSGEVKKVIYGDVSLRFL
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 chain2ejf Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ejf Protein biotinylation visualized by a complex structure of biotin protein ligase with a substrate
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S21 T22 N23 Q42 G45 H46 G47 W53 L62 N103 D104 G114 V115 I128 G129
Binding residue
(residue number reindexed from 1)		S21 T22 N23 Q42 G45 H46 G47 W53 L62 N103 D104 G114 V115 I128 G129
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) A48 A111 R233
Catalytic site (residue number reindexed from 1) A48 A111 R233
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004077 biotin--[biotin carboxyl-carrier protein] ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
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:2ejf, PDBe:2ejf, PDBj:2ejf
PDBsum2ejf
PubMed18372281
UniProtO57883

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