Structure of PDB 4lay Chain A Binding Site BS01

Receptor Information
>4lay Chain A (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVDISPKQDEGVLKVIKREGTGTEMPMIGDRVFVHYTGWLLDGTKFDSSL
DRKDKFSFDLGKGEVIKAWDIAIATMKVGEVCHITCKPEYAYGSAGSPPK
IPPNATLVFEVELFEFKGEDLTEEEDGGIIRRIQTRGEGYAKPNEGAIVE
VALEGYYKDKLFDQRELRFEIGEGENLDLPYGLERAIQRMEKGEHSIVYL
KPSYAFGSVGKEKFQIPPNAELKYELHLKSFEKA
Ligand information
Ligand IDI63
InChIInChI=1S/C32H41NO9/c1-6-32(2,3)29(36)30(37)33-17-8-7-12-24(33)31(38)42-25(22-10-9-11-23(19-22)41-20-28(34)35)15-13-21-14-16-26(39-4)27(18-21)40-5/h9-11,14,16,18-19,24-25H,6-8,12-13,15,17,20H2,1-5H3,(H,34,35)/t24-,25+/m0/s1
InChIKeyCKUAMXWZIHXZJC-LOSJGSFVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O
OpenEye OEToolkits 1.7.6CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O
CACTVS 3.370CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3
CACTVS 3.370CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3
ACDLabs 12.01O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1cccc(OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3
FormulaC32 H41 N O9
Name{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
ChEMBLCHEMBL321022
DrugBank
ZINCZINC000026938450
PDB chain4lay Chain A Residue 301 [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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PDB4lay Crystal Structures of the Free and Ligand-Bound FK1-FK2 Domain Segment of FKBP52 Reveal a Flexible Inter-Domain Hinge.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y57 F67 D68 F77 G84 E85 V86 I87 W90 Y113 I122
Binding residue
(residue number reindexed from 1)		Y36 F46 D47 F56 G63 E64 V65 I66 W69 Y92 I101
Annotation score1
Binding affinityBindingDB: IC50=9370nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y57 F67 D68 I87 Y113 F130
Catalytic site (residue number reindexed from 1) Y36 F46 D47 I66 Y92 F109
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:4lay, PDBe:4lay, PDBj:4lay
PDBsum4lay
PubMed23933011
UniProtQ02790|FKBP4_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP4 (Gene Name=FKBP4)

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