Structure of PDB 7mph Chain D Binding Site BS01

Receptor Information

>7mph Chain D (length=95) Species: 9606 (Homo sapiens)

GPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQH
FKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIE

Ligand information

• Ligand ID: ZLY
• InChI: InChI=1S/C38H44N4O6/c39-33(43)23-32-36(47)40-24-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)21-35(45)46)22-34(44)42-38(37(48)41-32)18-4-1-5-19-38/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,39,43)(H,40,47)(H,41,48)(H,42,44)(H,45,46)/b11-6+/t26-,29-,32-/m0/s1
• InChIKey: ZYRZDVCTSBJOQD-GZNVFMSSSA-N
• SMILES:
  CACTVS 3.385: NC(=O)C[CH]1NC(=O)C2(CCCCC2)NC(=O)C[CH](C=CC[CH](CNC1=O)Cc3cccc4ccccc34)c5ccc(CC(O)=O)cc5
  ACDLabs 12.01: O=C(O)Cc1ccc(cc1)C1CC(=O)NC2(CCCCC2)C(=O)NC(CC(N)=O)C(=O)NCC(Cc2cccc3ccccc32)CC=C1
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)cccc2C[C@@H]3C/C=C/[C@@H](CC(=O)NC4(CCCCC4)C(=O)N[C@H](C(=O)NC3)CC(=O)N)c5ccc(cc5)CC(=O)O
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)cccc2CC3CC=CC(CC(=O)NC4(CCCCC4)C(=O)NC(C(=O)NC3)CC(=O)N)c5ccc(cc5)CC(=O)O
  CACTVS 3.385: NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](/C=C/C[C@H](CNC1=O)Cc3cccc4ccccc34)c5ccc(CC(O)=O)cc5
• Formula: C38 H44 N4 O6
• Name: (4-{(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-[(naphthalen-1-yl)methyl]-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl}phenyl)acetic acid
• ChEMBL: CHEMBL5074481
• PDB chain: 7mph Chain D Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7mph Synthesis and structural characterization of a monocarboxylic inhibitor for GRB2 SH2 domain.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): R86 H107 F108 K109 L111 L120 W121
• Binding residue (residue number reindexed from 1): R29 H50 F51 K52 L54 L63 W64
• Annotation score: 1

External links

• PDB: RCSB:7mph, PDBe:7mph, PDBj:7mph
• PDBsum: 7mph
• PubMed: 34506932
• UniProt: P62993|GRB2_HUMAN Growth factor receptor-bound protein 2 (Gene Name=GRB2)