Structure of PDB 7b9z Chain A Binding Site BS01

Receptor Information
>7b9z 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
NGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYA
YGSAGSLPKIPSNATLFFEIELLDFKGE
Ligand information
Ligand IDT58
InChIInChI=1S/C43H53NO9/c1-47-36-21-19-29(25-37(36)48-2)18-20-35-31-15-12-16-33(26-31)51-23-10-11-24-52-39-28-32(27-38(49-3)41(39)50-4)40(30-13-6-5-7-14-30)42(45)44-22-9-8-17-34(44)43(46)53-35/h10-12,15-16,19,21,25-28,30,34-35,40H,5-9,13-14,17-18,20,22-24H2,1-4H3/b11-10+/t34-,35+,40-/m0/s1
InChIKeyNDUCBUBAJQQVOX-YBMMQTEXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OC)c(OCC=CCOc6cccc2c6)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC2c3cccc(c3)OCC=CCOc4cc(cc(c4OC)OC)C(C(=O)N5CCCCC5C(=O)O2)C6CCCCC6
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OC/C=C/COc4cc(cc(c4OC)OC)[C@@H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6
CACTVS 3.385COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OC)c(OC/C=C/COc6cccc2c6)c5)cc1OC
FormulaC43 H53 N O9
Name2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione
ChEMBLCHEMBL4868302
DrugBank
ZINC
PDB chain7b9z 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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PDB7b9z Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		Y57 D68 R73 F77 Q85 V86 W90 Y113 S118 K121 I122 F130
Binding residue
(residue number reindexed from 1)		Y45 D56 R61 F65 Q73 V74 W78 Y101 S106 K109 I110 F118
Annotation score1
Enzymatic activity
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:7b9z, PDBe:7b9z, PDBj:7b9z
PDBsum7b9z
PubMed33666419
UniProtQ13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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