Structure of PDB 6aul Chain A Binding Site BS01

Receptor Information
>6aul Chain A (length=123) Species: 1895 (Streptomyces avidinii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRDEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRY
DSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAQARINTQWLL
TYGTTEANAWASTLVGHDTFTKV
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 chain6aul Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6aul Artificial Metalloproteins Containing Co
Resolution1.36 Å
Binding residue
(original residue number in PDB)		S27 Y43 S45 V47 N49 W79 T90 W108 Y112 D128
Binding residue
(residue number reindexed from 1)		S17 Y33 S35 V37 N39 W69 T80 W98 Y102 D118
Annotation score4
Binding affinityBindingDB: Kd=1.000000nM
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:6aul, PDBe:6aul, PDBj:6aul
PDBsum6aul
PubMed29401385
UniProtP22629|SAV_STRAV Streptavidin

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