Structure of PDB 4bj8 Chain K Binding Site BS01

Receptor Information
>4bj8 Chain K (length=120) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSSCNVTGVWRNELGSTLRVKAEGSEVRGVYQTAVESTRGAAGHHRSARI
IGMVSDGTQPTVSFSVLWEKGSCSAWVGQCFILDDGAQVLKTFWMLRSVA
DNLASAWGSTRMGEDIFFKT
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 chain4bj8 Chain K Residue 1123 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bj8 Zebavidin
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S18 Y33 T35 S39 S74 W78 W96 L98 D117
Binding residue
(residue number reindexed from 1)		S16 Y31 T33 S37 S72 W76 W94 L96 D115
Annotation score4
Binding affinityMOAD: Kd=5.13nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Cellular Component
External links
PDB RCSB:4bj8, PDBe:4bj8, PDBj:4bj8
PDBsum4bj8
PubMed24204770
UniProtE7F650

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