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Receptor Information

>4drq 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

0OS

InChI

InChI=1S/C31H33Cl2NO9S/c1-40-28-12-10-20(14-29(28)41-2)9-11-27(21-6-5-7-24(15-21)42-19-30(35)36)43-31(37)26-8-3-4-13-34(26)44(38,39)25-17-22(32)16-23(33)18-25/h5-7,10,12,14-18,26-27H,3-4,8-9,11,13,19H2,1-2H3,(H,35,36)/t26-,27-/m0/s1

InChIKey

AOMAGJKZRYWVSR-SVBPBHIXSA-N

SMILES

Software	SMILES
CACTVS 3.370	COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC(O)=O)c4)cc1OC
CACTVS 3.370	COc1ccc(CC[C@H](OC(=O)[C@@H]2CCCCN2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC(O)=O)c4)cc1OC
ACDLabs 12.01	O=S(=O)(c1cc(Cl)cc(Cl)c1)N4C(C(=O)OC(c2cccc(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4
OpenEye OEToolkits 1.7.6	COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3S(=O)(=O)c4cc(cc(c4)Cl)Cl
OpenEye OEToolkits 1.7.6	COc1ccc(cc1OC)CC[C@@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3S(=O)(=O)c4cc(cc(c4)Cl)Cl

Formula

C31 H33 Cl2 N O9 S

Name

{3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid

PDB chain

4drq 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	4drq Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52.
Resolution	1.0 Å
Binding residue (original residue number in PDB)	Y57 F67 D68 F77 Q85 V86 W90 Y113 S118 K121 I122 F130
Binding residue (residue number reindexed from 1)	Y45 F55 D56 F65 Q73 V74 W78 Y101 S106 K109 I110 F118
Annotation score	1
Binding affinity	MOAD: ic50=22.6uM

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:4drq, PDBe:4drq, PDBj:4drq
PDBsum	4drq
PubMed	22455398
UniProt	Q13451\|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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Structure of PDB 4drq Chain A Binding Site BS01