Structure of PDB 4jfl Chain A Binding Site BS01

Receptor Information
>4jfl Chain A (length=128) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLS
NGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYA
YGSAGSLPKIPSNATLFFEIELLDFKGE
Ligand information
Ligand ID1KY
InChIInChI=1S/C24H27N3O7S2/c1-32-20-9-6-16(12-21(20)33-2)34-11-10-26-14-15-4-3-5-19(23(26)28)27(15)36(30,31)17-7-8-18-22(13-17)35-24(29)25-18/h6-9,12-13,15,19H,3-5,10-11,14H2,1-2H3,(H,25,29)/t15-,19+/m1/s1
InChIKeyVTROBZZFTVMDIJ-BEFAXECRSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(OCCN2C[CH]3CCC[CH](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC
CACTVS 3.370COc1ccc(OCCN2C[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC
ACDLabs 12.01O=C2N(CCOc1ccc(OC)c(OC)c1)CC3N(C2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)SC(=O)N5
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)OCCN2C[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=O)c4ccc5c(c4)SC(=O)N5
FormulaC24 H27 N3 O7 S2
Name6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one
ChEMBL
DrugBank
ZINCZINC000095605349
PDB chain4jfl Chain A Residue 201 [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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PDB4jfl Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		Y57 F67 D68 F77 G84 Q85 V86 I87 W90 Y113 I122 F130
Binding residue
(residue number reindexed from 1)		Y45 F55 D56 F65 G72 Q73 V74 I75 W78 Y101 I110 F118
Annotation score1
Binding affinityMOAD: Kd=10.5uM
PDBbind-CN: -logKd/Ki=4.98,Kd=10.5uM
BindingDB: Kd=10500nM,Ki=13900nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y57 F67 D68 I87 Y113 F130
Catalytic site (residue number reindexed from 1) Y45 F55 D56 I75 Y101 F118
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity

View graph for
Molecular Function
External links
PDB RCSB:4jfl, PDBe:4jfl, PDBj:4jfl
PDBsum4jfl
PubMed23647266
UniProtQ13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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