Structure of PDB 3t6f Chain A Binding Site BS01

Receptor Information
>3t6f Chain A (length=121) Species: 1895 (Streptomyces avidinii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRFVLTGRYDSA
PATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSG
TTEANAWKSTLVGHDTFTKVK
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 chain3t6f Chain A Residue 5100 [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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PDB3t6f Second-Contact Shell Mutation Diminishes Streptavidin-Biotin Binding Affinity through Transmitted Effects on Equilibrium Dynamics.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		L25 S27 Y43 S45 V47 N49 W79 S88 T90 W108 D128
Binding residue
(residue number reindexed from 1)		L12 S14 Y30 S32 V34 N36 W66 S75 T77 W95 D115
Annotation score4
Binding affinityBindingDB: Kd=1.000000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:3t6f, PDBe:3t6f, PDBj:3t6f
PDBsum3t6f
PubMed22145986
UniProtP22629|SAV_STRAV Streptavidin

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