Structure of PDB 8r5b Chain A Binding Site BS01

Receptor Information

>8r5b Chain A (length=169) Species: 9606 (Homo sapiens)

ELTLDPDTANPRLILSLDLKGVRLGERAQDLPNHPCRFDTNTRVLASCGF
SSGRHHWEVEVGSKDGWAFGVARESVRRKGLTPFTPEEGVWALQLNGGQY
WAVTSPERSPLSCGHLSRVRVALDLEVGAVSFYAVEDMRHLYTFRVNFQE
RVFPLFSVCSTGTYLRIWP

Ligand information

• Ligand ID: Y32
• InChI: InChI=1S/C18H18N2O5/c19-16(21)10-9-15(18(23)24)20-17(22)12-5-4-8-14(11-12)25-13-6-2-1-3-7-13/h1-8,11,15H,9-10H2,(H2,19,21)(H,20,22)(H,23,24)/t15-/m0/s1
• InChIKey: MLMXIRRYCOORCS-HNNXBMFYSA-N
• SMILES:
  CACTVS 3.385: NC(=O)CC[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)C(O)=O
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)Oc2cccc(c2)C(=O)NC(CCC(=O)N)C(=O)O
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)Oc2cccc(c2)C(=O)N[C@@H](CCC(=O)N)C(=O)O
  CACTVS 3.385: NC(=O)CC[CH](NC(=O)c1cccc(Oc2ccccc2)c1)C(O)=O
• Formula: C18 H18 N2 O5
• Name: (2~{S})-5-azanyl-5-oxidanylidene-2-[(3-phenoxyphenyl)carbonylamino]pentanoic acid
• PDB chain: 8r5b Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8r5b Crystal structure of human TRIM7 PRYSPRY domain bound to (3-phenoxybenzoyl)-L-glutamine
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): N383 T384 R385 A410 L423 F426 Q436 S499 C501
• Binding residue (residue number reindexed from 1): N41 T42 R43 A68 L81 F84 Q94 S157 C159
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.3.2.27: RING-type E3 ubiquitin transferase.

External links

• PDB: RCSB:8r5b, PDBe:8r5b, PDBj:8r5b
• PDBsum: 8r5b
• UniProt: Q9C029|TRIM7_HUMAN E3 ubiquitin-protein ligase TRIM7 (Gene Name=TRIM7)