Structure of PDB 8p0m Chain D Binding Site BS01

Receptor Information

>8p0m Chain D (length=207) Species: 9606 (Homo sapiens)

TIASSRLRLLEYSAFMEVQRDPDTYSKHLFVHIGQDPPLEAVDVRQIYDK
FPEGGLKELYEKGPPNAFFLVKFWADLNSTIQEGAFYGVSSQYSSADSMT
ISVSTKVCSFGKQVVEKVETEYARLENGRFVYRIHRSPMCEYMINFIHKL
KHLPEKYMMNSVLENFTILQVVTSRDSQETLLVIAFVFEVSTSEHGAQHH
VYKLVKD

Ligand information

• Ligand ID: WCF
• InChI: InChI=1S/C27H26ClF2N3O4/c1-31-25(35)17-14-33-26(36-11-10-34)24(30)22(17)21-16-13-27(20-8-5-9-32-20,15-6-3-2-4-7-15)37-19(16)12-18(29)23(21)28/h2-4,6-7,12,14,20,32,34H,5,8-11,13H2,1H3,(H,31,35)/t20-,27-/m0/s1
• InChIKey: HUVOYQMXUNTUAI-DCFHFQCYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CNC(=O)c1cnc(c(c1c2c3c(cc(c2Cl)F)O[C@@](C3)(c4ccccc4)[C@@H]5CCCN5)F)OCCO
  CACTVS 3.385: CNC(=O)c1cnc(OCCO)c(F)c1c2c(Cl)c(F)cc3O[C](Cc23)([CH]4CCCN4)c5ccccc5
  CACTVS 3.385: CNC(=O)c1cnc(OCCO)c(F)c1c2c(Cl)c(F)cc3O[C@](Cc23)([C@@H]4CCCN4)c5ccccc5
  OpenEye OEToolkits 2.0.7: CNC(=O)c1cnc(c(c1c2c3c(cc(c2Cl)F)OC(C3)(c4ccccc4)C5CCCN5)F)OCCO
• Formula: C27 H26 Cl F2 N3 O4
• Name: 4-[(2~{S})-5-chloranyl-6-fluoranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-5-fluoranyl-6-(2-hydroxyethyloxy)-~{N}-methyl-pyridine-3-carboxamide
• PDB chain: 8p0m Chain D Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8p0m Direct and selective pharmacological disruption of the YAP–TEAD interface by IAG933 inhibits Hippo-dependent and RAS–MAPK-altered cancers
• Resolution: 1.961 Å
• Binding residue (original residue number in PDB): V266 Q270 I271 K274 K298 F299 W300 E392 V415 F416 E417 Y430
• Binding residue (residue number reindexed from 1): V42 Q46 I47 K50 K72 F73 W74 E164 V187 F188 E189 Y202
• Annotation score: 1

External links

• PDB: RCSB:8p0m, PDBe:8p0m, PDBj:8p0m
• PDBsum: 8p0m
• PubMed: 38565920
• UniProt: Q99594|TEAD3_HUMAN Transcriptional enhancer factor TEF-5 (Gene Name=TEAD3)