Structure of PDB 2jgs Chain D Binding Site BS01

Receptor Information
>2jgs Chain D (length=113) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESPLHGTQNTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKT
MWLLRSSVNDIGDDWKATRVGIMIFTRLCSLTGKWTNDLGSNMTIGAVNS
RGEFTGTYITAVT
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 chain2jgs Chain D Residue 1001 [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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PDB2jgs Rational Modification of Ligand-Binding Preference of Avidin by Circular Permutation and Mutagenesis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W28 F30 S31 S33 T35 W55 M76 S108 Y125 T127
Binding residue
(residue number reindexed from 1)		W25 F27 S28 S30 T32 W52 M73 S91 Y108 T110
Annotation score4
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=6.62,Kd=0.24uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:2jgs, PDBe:2jgs, PDBj:2jgs
PDBsum2jgs
PubMed18381715
UniProtP02701|AVID_CHICK Avidin (Gene Name=AVD)

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