Structure of PDB 4drp Chain A Binding Site BS01

Receptor Information
>4drp 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 ID0MD
InChIInChI=1S/C35H45NO10/c1-4-25-11-5-7-18-35(25,42)32(39)33(40)36-19-8-6-13-27(36)34(41)46-28(24-10-9-12-26(21-24)45-22-31(37)38)16-14-23-15-17-29(43-2)30(20-23)44-3/h9-10,12,15,17,20-21,25,27-28,42H,4-8,11,13-14,16,18-19,22H2,1-3H3,(H,37,38)/t25-,27-,28+,35+/m0/s1
InChIKeyJLRDMSUQFUWACS-RORDBKJESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(C(=O)C1(O)CCCCC1CC)N4C(C(=O)OC(c2cccc(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4
OpenEye OEToolkits 1.7.6CC[C@H]1CCCC[C@@]1(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O)O
OpenEye OEToolkits 1.7.6CCC1CCCCC1(C(=O)C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O)O
CACTVS 3.370CC[CH]1CCCC[C]1(O)C(=O)C(=O)N2CCCC[CH]2C(=O)O[CH](CCc3ccc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4
CACTVS 3.370CC[C@H]1CCCC[C@]1(O)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4
FormulaC35 H45 N O10
Name{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
ChEMBLCHEMBL2059034
DrugBank
ZINCZINC000084672405
PDB chain4drp 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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PDB4drp Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y57 F67 F77 Q85 V86 I87 W90 Y113 I122
Binding residue
(residue number reindexed from 1)		Y45 F55 F65 Q73 V74 I75 W78 Y101 I110
Annotation score1
Binding affinityMOAD: ic50=3.9uM
PDBbind-CN: -logKd/Ki=5.41,IC50=3.9uM
BindingDB: IC50=3900nM
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:4drp, PDBe:4drp, PDBj:4drp
PDBsum4drp
PubMed22455444
UniProtQ13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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