Structure of PDB 2ej9 Chain A Binding Site BS01

Receptor Information
>2ej9 Chain A (length=237) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEIIHLSEIDSTNDYAKELAKEGKRNFIVLADKQNNGKGRWGRVWYSDEG
GLYFSMVLDSKLYNPKVINLLVPICIIEVLKNYVDKELGLKFPNDIMVKV
NDNYKKLGGILTELTDDYMIIGIGINVNNQIRNEIREIAISLKEITGKEL
DKVEILSNFLKTFESYLEKLKNKEIDDYEILKKYKKYSITIGKQVKILLS
NNEIITGKVYDIDFDGIVLGTEKGIERIPSGICIHVR
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 chain2ej9 Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ej9 Crystal Structure Of Biotin Protein Ligase From Methanococcus jannaschii
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S11 T12 Q34 G37 K38 G39 R40 W45 F54 K106 I110 G122 I123 G124
Binding residue
(residue number reindexed from 1)		S11 T12 Q34 G37 K38 G39 R40 W45 F54 K106 I110 G122 I123 G124
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R40 K106 R237
Catalytic site (residue number reindexed from 1) R40 K106 R237
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:2ej9, PDBe:2ej9, PDBj:2ej9
PDBsum2ej9
PubMed
UniProtQ59014|BPL_METJA Putative biotin ligase (Gene Name=MJ1619)

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