Structure of PDB 3szj Chain B Binding Site BS01

Receptor Information
>3szj Chain B (length=119) Species: 318161 (Shewanella denitrificans OS217) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMAQELTAMSAWVNQDGSTLYINSINAQGELTGSYINRAAGFACQNSPYP
VNGWVFGTAISFSTKWLNSVESCNSITSWSGFYINTGGQGKISTLWQLVV
NGSSSPSQILKGQDVFSQT
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 chain3szj Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3szj Structural Adaptation of a Thermostable Biotin-binding Protein in a Psychrophilic Environment.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		S19 Y36 N38 F43 A44 W67 C74 S76 T78 W97 D115
Binding residue
(residue number reindexed from 1)		S18 Y35 N37 F42 A43 W66 C73 S75 T77 W96 D114
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:3szj, PDBe:3szj, PDBj:3szj
PDBsum3szj
PubMed22493427
UniProtQ12QS6

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