Structure of PDB 2dto Chain A Binding Site BS02

Receptor Information
>2dto 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]
MLGLKTSIIGRRVIYFQEITSTNEFAKTSYLEEGTVIVADKQTMGHGRLN
RKWESPEGGLWLSIVLSPKVPQKDLPKIVFLGAVGVVETLKEFSIDGRIK
WPNDVLVNYKKIAGVLVEGKGDKIVLGIGLNVNNKVPNGATSMKLELGSE
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 chain2dto 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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PDB2dto Ligand Structures Of Biotin Protein Ligase From Pyrococcus Horikoshii Ot3
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S21 T22 N23 Q42 G45 H46 W53 L62 N103 K111 G114 V115 I128 G129
Binding residue
(residue number reindexed from 1)		S21 T22 N23 Q42 G45 H46 W53 L62 N103 K111 G114 V115 I128 G129
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R48 K111 R233
Catalytic site (residue number reindexed from 1) R48 K111 R233
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
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:2dto, PDBe:2dto, PDBj:2dto
PDBsum2dto
PubMed
UniProtO57883

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