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Receptor Information

>4tw6 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

37L

InChI

InChI=1S/C39H47NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h7,10,12-13,16,18,20-23,29-31H,1,8-9,11,14-15,17,19,24H2,2-6H3,(H,41,42)/t29-,30-,31+/m0/s1

InChIKey

GTVAUHXUMYENSK-RWSKJCERSA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](CC=C)c3cc(OC)c(OC)c(OC)c3)c4cccc(OCC(O)=O)c4)cc1OC
ACDLabs 12.01	O=C(N3C(C(=O)OC(c1cccc(OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3)C(c4cc(OC)c(OC)c(OC)c4)C\C=C
OpenEye OEToolkits 1.9.2	COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(CC=C)c4cc(c(c(c4)OC)OC)OC
CACTVS 3.385	COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC=C)c3cc(OC)c(OC)c(OC)c3)c4cccc(OCC(O)=O)c4)cc1OC
OpenEye OEToolkits 1.9.2	COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](CC=C)c4cc(c(c(c4)OC)OC)OC

Formula

C39 H47 N O11

Name

(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid

PDB chain

4tw6 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	4tw6 Selective inhibitors of the FK506-binding protein 51 by induced fit.
Resolution	1.4 Å
Binding residue (original residue number in PDB)	Y57 K60 D68 F77 G84 Q85 V86 I87 W90 Y113 K121
Binding residue (residue number reindexed from 1)	Y45 K48 D56 F65 G72 Q73 V74 I75 W78 Y101 K109
Annotation score	1
Binding affinity	MOAD: Ki=61000nM PDBbind-CN: -logKd/Ki=4.21,Ki=61uM

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:4tw6, PDBe:4tw6, PDBj:4tw6
PDBsum	4tw6
PubMed	25436518
UniProt	Q13451\|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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Structure of PDB 4tw6 Chain A Binding Site BS01