Structure of PDB 9inr Chain B Binding Site BS02

Receptor Information
>9inr Chain B (length=145) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSR
RPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKA
RGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
Ligand information
Ligand IDA1D9K
InChIInChI=1S/C32H30N6O3/c33-19-21-6-8-22(9-7-21)23-10-12-27(13-11-23)38-20-26(36-37-38)18-29(30(40)34-25-16-28(39)17-25)35-31(41)32(14-15-32)24-4-2-1-3-5-24/h1-13,20,25,28-29,39H,14-18H2,(H,34,40)(H,35,41)/t25-,28+,29-/m0/s1
InChIKeyLVSHHZHUWFBHGX-OYFGVDPJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C@H]1C[C@H](C1)NC(=O)[C@H](Cc2cn(nn2)c3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6ccccc6
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2(CC2)C(=O)N[C@@H](Cc3cn(nn3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC(C6)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2(CC2)C(=O)NC(Cc3cn(nn3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC(C6)O
CACTVS 3.385O[CH]1C[CH](C1)NC(=O)[CH](Cc2cn(nn2)c3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6ccccc6
FormulaC32 H30 N6 O3
Name~{N}-[(2~{S})-3-[1-[4-(4-cyanophenyl)phenyl]-1,2,3-triazol-4-yl]-1-[(3-oxidanylcyclobutyl)amino]-1-oxidanylidene-propan-2-yl]-1-phenyl-cyclopropane-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain9inr Chain B 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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PDB9inr Re-Evaluating PIN1 as a Therapeutic Target in Oncology Using Neutral Inhibitors and PROTACs.
Resolution1.93 Å
Binding residue
(original residue number in PDB)
H59 R68 C113 S114 S115 L122 Q129 M130 Q131 F134 S154
Binding residue
(residue number reindexed from 1)
H41 R50 C95 S96 S97 L104 Q111 M112 Q113 F116 S136
Annotation score1
External links
PDB RCSB:9inr, PDBe:9inr, PDBj:9inr
PDBsum9inr
PubMed39229909
UniProtQ13526|PIN1_HUMAN Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Gene Name=PIN1)

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