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Receptor Information

>4jfk 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 ID

JFK

InChI

InChI=1S/C25H29N3O7S2/c1-33-21-9-6-17(14-22(21)34-2)35-13-12-27-11-10-16-4-3-5-20(24(27)29)28(16)37(31,32)18-7-8-19-23(15-18)36-25(30)26-19/h6-9,14-16,20H,3-5,10-13H2,1-2H3,(H,26,30)/t16-,20+/m1/s1

InChIKey

ZRLORMGNOHTVCB-UZLBHIALSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1ccc(cc1OC)OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)SC(=O)N5
OpenEye OEToolkits 1.7.6	COc1ccc(cc1OC)OCCN2CC[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=O)c4ccc5c(c4)SC(=O)N5
CACTVS 3.370	COc1ccc(OCCN2CC[CH]3CCC[CH](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC
CACTVS 3.370	COc1ccc(OCCN2CC[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC
ACDLabs 12.01	O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5

Formula

C25 H29 N3 O7 S2

Name

(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one

PDB chain

4jfk Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4jfk Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.
Resolution	1.15 Å
Binding residue (original residue number in PDB)	Y57 F67 D68 F77 G84 Q85 V86 I87 W90 Y113 S118 L119 P120 K121 I122 F130
Binding residue (residue number reindexed from 1)	Y45 F55 D56 F65 G72 Q73 V74 I75 W78 Y101 S106 L107 P108 K109 I110 F118
Annotation score	1
Binding affinity	MOAD: Kd=0.36uM PDBbind-CN: -logKd/Ki=6.44,Kd=0.36uM BindingDB: Ki=300nM,Kd=360nM

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.

	Molecular Function
GO:0003755	peptidyl-prolyl cis-trans isomerase activity

PDB	RCSB:4jfk, PDBe:4jfk, PDBj:4jfk
PDBsum	4jfk
PubMed	23647266
UniProt	Q13451\|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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Structure of PDB 4jfk Chain A Binding Site BS01