Structure of PDB 3t2w Chain A Binding Site BS01

Receptor Information
>3t2w Chain A (length=115) Species: 318161 (Shewanella denitrificans OS217) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQELTAMSAWVNQDGSTLYINSINAQGELTGSYINRAAGAACQNSPYPVN
GWVFGTAISFSTKWLNSVESCNSITSWSGFYINGQGKISTLWQLVVNGSS
SPSQILKGQDVFSQT
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 chain3t2w Chain A 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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PDB3t2w Structural Adaptation of a Thermostable Biotin-binding Protein in a Psychrophilic Environment.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		N15 S19 Y36 N38 W67 C74 S76 T78 W97 D115
Binding residue
(residue number reindexed from 1)		N12 S16 Y33 N35 W64 C71 S73 T75 W92 D110
Annotation score4
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=7.46,Kd=35nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:3t2w, PDBe:3t2w, PDBj:3t2w
PDBsum3t2w
PubMed22493427
UniProtQ12QS6

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