Structure of PDB 4tx0 Chain A Binding Site BS01

Receptor Information
>4tx0 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 ID384
InChIInChI=1S/C20H28Cl2N2O6S/c1-28-7-6-23-13-19(30-9-8-29-2)17-4-3-5-18(20(23)25)24(17)31(26,27)16-11-14(21)10-15(22)12-16/h10-12,17-19H,3-9,13H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyNVEGGBQTNWZDFS-QYZOEREBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCO[C@H]1CN(CCOC)C(=O)[C@@H]2CCC[C@H]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
OpenEye OEToolkits 1.9.2COCCN1CC(C2CCCC(C1=O)N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)OCCOC
CACTVS 3.385COCCO[CH]1CN(CCOC)C(=O)[CH]2CCC[CH]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
OpenEye OEToolkits 1.9.2COCCN1C[C@@H]([C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)OCCOC
ACDLabs 12.01Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(OCCOC)C2CCC3)CCOC
FormulaC20 H28 Cl2 N2 O6 S
Name(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
ChEMBL
DrugBank
ZINCZINC000212414848
PDB chain4tx0 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4tx0 Stereoselective Construction of the 5-Hydroxy Diazabicyclo[4.3.1]decane-2-one Scaffold, a Privileged Motif for FK506-Binding Proteins.
Resolution1.03 Å
Binding residue
(original residue number in PDB)		Y57 F67 D68 F77 V86 W90 Y113 S118 K121 F130
Binding residue
(residue number reindexed from 1)		Y45 F55 D56 F65 V74 W78 Y101 S106 K109 F118
Annotation score1
Binding affinityMOAD: Ki=132nM
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:4tx0, PDBe:4tx0, PDBj:4tx0
PDBsum4tx0
PubMed25286062
UniProtQ13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

[Back to BioLiP]