Structure of PDB 4jfm Chain A Binding Site BS01

Receptor Information
>4jfm 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 ID1KZ
InChIInChI=1S/C23H26N2O8S2/c1-30-19-9-6-15(13-20(19)31-2)32-11-12-33-22(26)18-5-3-4-10-25(18)35(28,29)16-7-8-17-21(14-16)34-23(27)24-17/h6-9,13-14,18H,3-5,10-12H2,1-2H3,(H,24,27)/t18-/m0/s1
InChIKeyLKFOEMMDLYEDRW-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(OCCOC(=O)[CH]2CCCCN2[S](=O)(=O)c3ccc4NC(=O)Sc4c3)cc1OC
ACDLabs 12.01O=C(OCCOc1ccc(OC)c(OC)c1)C2N(CCCC2)S(=O)(=O)c4ccc3c(SC(=O)N3)c4
CACTVS 3.370COc1ccc(OCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)c3ccc4NC(=O)Sc4c3)cc1OC
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)OCCOC(=O)C2CCCCN2S(=O)(=O)c3ccc4c(c3)SC(=O)N4
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c3ccc4c(c3)SC(=O)N4
FormulaC23 H26 N2 O8 S2
Name2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate
ChEMBL
DrugBank
ZINCZINC000095602487
PDB chain4jfm 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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PDB4jfm Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.
Resolution1.02 Å
Binding residue
(original residue number in PDB)		Y57 F67 D68 R73 F77 V86 W90 Y113 F130
Binding residue
(residue number reindexed from 1)		Y45 F55 D56 R61 F65 V74 W78 Y101 F118
Annotation score1
Binding affinityMOAD: Kd=3.3uM
PDBbind-CN: -logKd/Ki=5.48,Kd=3.3uM
BindingDB: Ki=7600nM,Kd=3300nM
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:4jfm, PDBe:4jfm, PDBj:4jfm
PDBsum4jfm
PubMed23647266
UniProtQ13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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