Structure of PDB 4w9p Chain A Binding Site BS01

Receptor Information
>4w9p Chain A (length=121) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFD
SSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGS
LPKIPSNATLFFEIELLDFKG
Ligand information
Ligand ID3JR
InChIInChI=1S/C26H32Cl2N2O8S/c1-36-24-7-6-18(13-25(24)37-2)38-9-8-29-14-20(23(32)15-31)21-4-3-5-22(26(29)33)30(21)39(34,35)19-11-16(27)10-17(28)12-19/h6-7,10-13,20-23,31-32H,3-5,8-9,14-15H2,1-2H3/t20-,21+,22-,23+/m0/s1
InChIKeyJKYLGBPUGDRSCP-GSPCLOLRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(C2CCC3)C(O)CO)CCOc4ccc(OC)c(OC)c4
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)OCCN2C[C@@H]([C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)[C@@H](CO)O
CACTVS 3.385COc1ccc(OCCN2C[CH]([CH](O)CO)[CH]3CCC[CH](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C2=O)cc1OC
CACTVS 3.385COc1ccc(OCCN2C[C@H]([C@H](O)CO)[C@H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C2=O)cc1OC
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)OCCN2CC(C3CCCC(C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)C(CO)O
FormulaC26 H32 Cl2 N2 O8 S
Name(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
ChEMBL
DrugBank
ZINCZINC000219223310
PDB chain4w9p 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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PDB4w9p Rational Design and Asymmetric Synthesis of Potent and Neurotrophic Ligands for FK506-Binding Proteins (FKBPs).
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Y57 F67 D68 F77 G84 Q85 V86 I87 W90 Y113 S118 F130
Binding residue
(residue number reindexed from 1)		Y39 F49 D50 F59 G66 Q67 V68 I69 W72 Y95 S100 F112
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,Ki=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y57 F67 D68 I87 Y113 F130
Catalytic site (residue number reindexed from 1) Y39 F49 D50 I69 Y95 F112
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:4w9p, PDBe:4w9p, PDBj:4w9p
PDBsum4w9p
PubMed25412894
UniProtQ13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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