2024-02-10_00000184|ligand|8V1L

Crystal structure of the NTF2L domain of human G3BP1 in complex with small molecule; X-ray diffraction 2.68Å

Protein #1 139 residues (96% resolved)

Raw Sequence ...

MVMEKPSPLLVGREFVRQYYTLLNQAPDMLHRFYGKNSSYVHGGLDSNGKPADAVYGQKEIHRKVMSQNFTNCHTKIRHVDAHATLNDGVVVQVMGLLSNNNQALRRFMQTFVLAPEGSVANKFYVHNDIFRYQDEVFG

Canonical Sequence ...

MVMEKPSPLLVGREFVRQYYTLLNQAPDMLHRFYGKNSSYVHGGLDSNGKPADAVYGQKEIHRKVMSQNFTNCHTKIRHVDAHATLNDGVVVQVMGLLSNNNQALRRFMQTFVLAPEGSVANKFYVHNDIFRYQDEVFG

Non polymer #2 Y9M

InChI=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

InChI=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

SMILES: C[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

C[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

Biounit #1 homo-dimer

Biounit #2 homo-dimer

Biounit #3 homo-dimer

Reference