Structure of PDB 8v1l Chain A Binding Site BS01

Receptor Information
>8v1l Chain A (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKPSPLLVGREFVRQYYTLLNQAPDMLHRFYGKNSSYVHGADAVYGQKE
IHRKVMSQNFTNCHTKIRHVDAHATLNDGVVVQVMGLLSNQALRRFMQTF
VLAPEGSVANKFYVHNDIFRYQDEVF
Ligand information
Ligand IDY9M
InChIInChI=1S/C38H56FN5O7/c1-24(27-18-14-11-15-19-27)30(42-35(48)31(38(6,7)50)43-33(46)28(39)22-37(3,4)5)34(47)40-25(2)32(45)41-29(20-21-51-9)36(49)44(8)23-26-16-12-10-13-17-26/h10-19,24-25,28-31,50H,20-23H2,1-9H3,(H,40,47)(H,41,45)(H,42,48)(H,43,46)/t24-,25+,28-,29-,30-,31+/m0/s1
InChIKeyOULWYQHHPPQJBM-AZWKTQJSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCOC)C(=O)N(C)Cc2ccccc2)NC(=O)[C@H](C(C)(C)O)NC(=O)[C@H](CC(C)(C)C)F
OpenEye OEToolkits 2.0.7CC(c1ccccc1)C(C(=O)NC(C)C(=O)NC(CCOC)C(=O)N(C)Cc2ccccc2)NC(=O)C(C(C)(C)O)NC(=O)C(CC(C)(C)C)F
CACTVS 3.385COCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](F)CC(C)(C)C)C(C)(C)O)[C@@H](C)c1ccccc1)C(=O)N(C)Cc2ccccc2
ACDLabs 12.01CN(Cc1ccccc1)C(=O)C(CCOC)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(F)CC(C)(C)C)C(C)(C)O)C(C)c1ccccc1
CACTVS 3.385COCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](F)CC(C)(C)C)C(C)(C)O)[CH](C)c1ccccc1)C(=O)N(C)Cc2ccccc2
FormulaC38 H56 F N5 O7
NameN-[(2S)-2-fluoro-4,4-dimethylpentanoyl]-3-hydroxy-L-valyl-(betaS)-beta-methyl-L-phenylalanyl-D-alanyl-N-benzyl-N,O-dimethyl-L-homoserinamide
ChEMBL
DrugBank
ZINC
PDB chain8v1l Chain A 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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PDB8v1l Identification of small molecule inhibitors of G3BP-driven stress granule formation.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		V11 F15 R32 F33 N122 K123 F124
Binding residue
(residue number reindexed from 1)		V9 F13 R30 F31 N110 K111 F112
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
External links
PDB RCSB:8v1l, PDBe:8v1l, PDBj:8v1l
PDBsum8v1l
PubMed38284934
UniProtQ13283|G3BP1_HUMAN Ras GTPase-activating protein-binding protein 1 (Gene Name=G3BP1)

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