Structure of PDB 9inr Chain A Binding Site BS01

Receptor Information

>9inr Chain A (length=145) Species: 9606 (Homo sapiens)

LPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSR
RPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKA
RGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE

Ligand information

• Ligand ID: A1D9K
• InChI: InChI=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
• InChIKey: LVSHHZHUWFBHGX-OYFGVDPJSA-N
• SMILES:
  CACTVS 3.385: O[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 2.0.7: c1ccc(cc1)C2(CC2)C(=O)N[C@@H](Cc3cn(nn3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC(C6)O
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)C2(CC2)C(=O)NC(Cc3cn(nn3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC(C6)O
  CACTVS 3.385: O[CH]1C[CH](C1)NC(=O)[CH](Cc2cn(nn2)c3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6ccccc6
• Formula: C32 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
• PDB chain: 9inr Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9inr Re-Evaluating PIN1 as a Therapeutic Target in Oncology Using Neutral Inhibitors and PROTACs.
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): H59 R68 C113 S114 S115 L122 Q129 M130 Q131 F134 S154 H157
• Binding residue (residue number reindexed from 1): H41 R50 C95 S96 S97 L104 Q111 M112 Q113 F116 S136 H139
• Annotation score: 1

External links

• PDB: RCSB:9inr, PDBe:9inr, PDBj:9inr
• PDBsum: 9inr
• PubMed: 39229909
• UniProt: Q13526|PIN1_HUMAN Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Gene Name=PIN1)