Structure of PDB 4tw8 Chain B Binding Site BS01

Receptor Information
>4tw8 Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGVDISPKQDEGVLKVIKREGTGTEMPMIGDRVFVHYTGWLLDGTKFDSS
LDRKDKFSFDLGKGEVIKAWDIAIATMKVGEVCHITCKPEYAYGSAGSPP
KIPPNATLVFEVELFEFKGEDLTEEEDGGIIRRIQTRGEGYAKPNEGAIV
EVALEGYYKDKLFDQRELRFEIGEGENLDLPYGLERAIQRMEKGEHSIVY
LKPSYAFGSVGKEKFQIPPNAELKYELHLKSFEKA
Ligand information
Ligand ID37M
InChIInChI=1S/C63H64N2O15/c1-73-51-28-22-37(30-53(51)74-2)21-27-50(80-63(72)48-20-11-12-29-65(48)61(69)57(38-14-7-6-8-15-38)40-32-54(75-3)60(77-5)55(33-40)76-4)39-16-13-17-42(31-39)78-36-56(68)64-35-47-49(67)26-25-46-58(43-18-9-10-19-44(43)62(70)71)45-24-23-41(66)34-52(45)79-59(46)47/h7,9-10,13-14,16-19,22-26,28,30-34,38,48,50,57,67H,6,8,11-12,15,20-21,27,29,35-36H2,1-5H3,(H,64,68)(H,70,71)/t38-,48+,50-,57+/m1/s1
InChIKeyVYEGSGNDADHBPR-OQAOPSLVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH]([CH]3CCCC=C3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(=O)NCc6c(O)ccc7c6OC8=CC(=O)C=CC8=C7c9ccccc9C(O)=O)c5)cc1OC
ACDLabs 12.01O=C(N1CCCCC1C(=O)OC(c6cc(OCC(=O)NCc5c(O)ccc2c5OC=4C(=C2c3ccccc3C(=O)O)C=CC(=O)C=4)ccc6)CCc7ccc(OC)c(OC)c7)C(c8cc(OC)c(OC)c(OC)c8)C9C=CCCC9
CACTVS 3.385COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C@H]3CCCC=C3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(=O)NCc6c(O)ccc7c6OC8=CC(=O)C=CC8=C7c9ccccc9C(O)=O)c5)cc1OC
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)NCc3c(ccc4c3OC5=CC(=O)C=CC5=C4c6ccccc6C(=O)O)O)OC(=O)C7CCCCN7C(=O)C(c8cc(c(c(c8)OC)OC)OC)C9CCCC=C9
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)NCc3c(ccc4c3OC5=CC(=O)C=CC5=C4c6ccccc6C(=O)O)O)OC(=O)[C@@H]7CCCCN7C(=O)[C@H](c8cc(c(c(c8)OC)OC)OC)[C@H]9CCCC=C9
FormulaC63 H64 N2 O15
Name
ChEMBL
DrugBank
ZINC
PDB chain4tw8 Chain B 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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PDB4tw8 Selective inhibitors of the FK506-binding protein 51 by induced fit.
Resolution3.003 Å
Binding residue
(original residue number in PDB)		Y57 G59 D68 F77 E85 V86 I87 W90 Y113 F130
Binding residue
(residue number reindexed from 1)		Y37 G39 D48 F57 E65 V66 I67 W70 Y93 F110
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y57 F67 D68 I87 Y113 F130
Catalytic site (residue number reindexed from 1) Y37 F47 D48 I67 Y93 F110
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:4tw8, PDBe:4tw8, PDBj:4tw8
PDBsum4tw8
PubMed25436518
UniProtQ02790|FKBP4_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP4 (Gene Name=FKBP4)

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