Structure of PDB 5div Chain A Binding Site BS01

Receptor Information
>5div Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLS
NGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYA
YGSAGSLPKIPSNATLFFEIELLDFKG
Ligand information
Ligand ID5BH
InChIInChI=1S/C29H43N3O6/c1-36-22-17-20(18-23(37-2)25(22)38-3)24(19-11-5-4-6-12-19)27(34)32-16-10-7-13-21(32)26(33)31-29(28(30)35)14-8-9-15-29/h17-19,21,24H,4-16H2,1-3H3,(H2,30,35)(H,31,33)/t21-,24-/m0/s1
InChIKeyCLJLSNLSXOZRQP-URXFXBBRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)NC4(CCCC4)C(N)=O
CACTVS 3.385COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)NC4(CCCC4)C(N)=O
OpenEye OEToolkits 1.9.2COc1cc(cc(c1OC)OC)C(C2CCCCC2)C(=O)N3CCCCC3C(=O)NC4(CCCC4)C(=O)N
OpenEye OEToolkits 1.9.2COc1cc(cc(c1OC)OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)NC4(CCCC4)C(=O)N
ACDLabs 12.01C1CCCC1(C(=O)N)NC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
FormulaC29 H43 N3 O6
Name(2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
ChEMBLCHEMBL3793603
DrugBank
ZINCZINC000584904770
PDB chain5div 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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PDB5div Rapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		Y57 D68 F77 Q85 V86 W90 Y113 K121 F130
Binding residue
(residue number reindexed from 1)		Y45 D56 F65 Q73 V74 W78 Y101 K109 F118
Annotation score1
Binding affinityMOAD: Ki=0.14uM
PDBbind-CN: -logKd/Ki=6.85,Ki=0.14uM
BindingDB: Ki=140nM
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:5div, PDBe:5div, PDBj:5div
PDBsum5div
PubMed26954324
UniProtQ13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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