Structure of PDB 4gd9 Chain D Binding Site BS01

Receptor Information
>4gd9 Chain D (length=122) Species: 1895 (Streptomyces avidinii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVG
GAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKAEAGITGTWYNQLG
STFIVTAGADGALTGTYESAVG
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 chain4gd9 Chain D 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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PDB4gd9 Structural consequences of cutting a binding loop: two circularly permuted variants of streptavidin.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		W79 S88 T90 W108 D128 N223 S227 Y243 S245 V247
Binding residue
(residue number reindexed from 1)		W31 S40 T42 W60 D80 N97 S101 Y117 S119 V121
Annotation score4
Binding affinityBindingDB: Kd=1.000000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:4gd9, PDBe:4gd9, PDBj:4gd9
PDBsum4gd9
PubMed23695241
UniProtP22629|SAV_STRAV Streptavidin

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