Structure of PDB 4gda Chain A Binding Site BS01

Receptor Information
>4gda Chain A (length=124) Species: 1895 (Streptomyces avidinii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGG
AEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAEAGITGTWYNQL
GSTFIVTAGADGALTGTYESAVGN
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 chain4gda Chain A Residue 5001 [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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PDB4gda Structural consequences of cutting a binding loop: two circularly permuted variants of streptavidin.
Resolution1.0 Å
Binding residue
(original residue number in PDB)		W79 S88 T90 W108 D128 L225 S227 Y243 S245 V247 G248 N249
Binding residue
(residue number reindexed from 1)		W30 S39 T41 W59 D79 L100 S102 Y118 S120 V122 G123 N124
Annotation score4
Binding affinityBindingDB: Kd=1.000000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:4gda, PDBe:4gda, PDBj:4gda
PDBsum4gda
PubMed23695241
UniProtP22629|SAV_STRAV Streptavidin

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