Structure of PDB 4y5d Chain D Binding Site BS01

Receptor Information
>4y5d 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]
AGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAP
ATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGT
TEANAWKSTLVGHDTFTKVKPS
Ligand information
Ligand IDMT6
InChIInChI=1S/C15H11NO4/c1-19-15(18)10-4-2-3-9(7-10)13-8-11-12(20-13)5-6-16-14(11)17/h2-8H,1H3,(H,16,17)
InChIKeyOVTGPKXYLOQTEQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3c(c1cc2c(o1)C=CNC2=O)cccc3C(=O)OC
CACTVS 3.385COC(=O)c1cccc(c1)c2oc3C=CNC(=O)c3c2
OpenEye OEToolkits 1.9.2COC(=O)c1cccc(c1)c2cc3c(o2)C=CNC3=O
FormulaC15 H11 N O4
Namemethyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate
ChEMBL
DrugBank
ZINCZINC000263620866
PDB chain4y5d Chain D Residue 200 [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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PDB4y5d Artificial Ligands of Streptavidin (ALiS): Discovery, Characterization, and Application for Reversible Control of Intracellular Protein Transport
Resolution1.2 Å
Binding residue
(original residue number in PDB)		S27 Y43 S45 W79 A86 S88 W92 W108 D128
Binding residue
(residue number reindexed from 1)		S13 Y29 S31 W65 A72 S74 W78 W94 D114
Annotation score1
Binding affinityMOAD: Kd=1.2uM
PDBbind-CN: -logKd/Ki=5.92,Kd=1.2uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:4y5d, PDBe:4y5d, PDBj:4y5d
PDBsum4y5d
PubMed26261872
UniProtP22629|SAV_STRAV Streptavidin

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