Structure of PDB 7a6x Chain AAA Binding Site BS01

Receptor Information
>7a6x Chain AAA (length=118) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSH
DRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPK
IPSNATLFFEIELLDFKG
Ligand information
Ligand IDR3B
InChIInChI=1S/C42H53NO9/c1-46-35-20-18-28(24-36(35)47-2)17-19-34-30-14-10-15-32(25-30)50-22-11-23-51-40-37(48-3)26-31(27-38(40)49-4)39(29-12-6-5-7-13-29)41(44)43-21-9-8-16-33(43)42(45)52-34/h10,14-15,18,20,24-27,29,33-34,39H,5-9,11-13,16-17,19,21-23H2,1-4H3/t33-,34+,39-/m0/s1
InChIKeyYSZSLPRWNYBWRS-LSFNHRITSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OCCCOc6cccc2c6)c(OC)c5)cc1OC
CACTVS 3.385COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCCOc6cccc2c6)c(OC)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC2c3cccc(c3)OCCCOc4c(cc(cc4OC)C(C(=O)N5CCCCC5C(=O)O2)C6CCCCC6)OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OCCCOc4c(cc(cc4OC)[C@@H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6)OC
FormulaC42 H53 N O9
Name(2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-24,27-dimethoxy-11,18,22-trioxa-4-azatetracyclo[21.2.2.113,17.04,9]octacosa-1(25),13(28),14,16,23,26-hexaene-3,10-dione
ChEMBLCHEMBL4848201
DrugBank
ZINC
PDB chain7a6x Chain AAA 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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PDB7a6x Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		Y57 D68 G84 Q85 V86 I87 W90 Y113 K121 F130
Binding residue
(residue number reindexed from 1)		Y36 D47 G63 Q64 V65 I66 W69 Y92 K100 F109
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:7a6x, PDBe:7a6x, PDBj:7a6x
PDBsum7a6x
PubMed33666419
UniProtQ13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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