Structure of PDB 3rdo Chain A Binding Site BS01

Receptor Information
>3rdo Chain A (length=129) Species: 1895 (Streptomyces avidinii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHSTAEAGITGTWYNQLGSTLIVTAGADGALTGTYESAVGNAEGSYVL
TGRYDSAPATDGSGTALGWTVAWKNNYRNAHSASTWSGQYVGGAEARINT
QVLTTSGTTEANAWKSTLVGHDTFTKVKP
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 chain3rdo Chain A Residue 300 [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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PDB3rdo Evolved streptavidin mutants reveal key role of loop residue in high-affinity binding.
Resolution1.404 Å
Binding residue
(original residue number in PDB)		L25 S27 Y43 S45 V47 N49 W79 A86 S88 D128
Binding residue
(residue number reindexed from 1)		L19 S21 Y37 S39 V41 N43 W73 A80 S82 D122
Annotation score4
Binding affinityMOAD: Kd=0.14nM
PDBbind-CN: -logKd/Ki=9.85,Kd=0.14nM
BindingDB: Kd=1.000000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:3rdo, PDBe:3rdo, PDBj:3rdo
PDBsum3rdo
PubMed21520321
UniProtP22629|SAV_STRAV Streptavidin

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