2024-10-05_00000168|ligand|9BHI

Crystal structure of the MerTK kinase domain with SA4488; X-ray diffraction 2.07Å

Protein #1 323 residues (87% resolved)

Raw Sequence ...

MSYYHHHHHHDYDIPTTENLYFQGAMDPEDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTMKLDNSSQREIEEFLSEAACMKDFSHPNVIRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFGLSKKIYSGDYYRQGRIAKMPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESLPDVRNQADVIY

Canonical Sequence ...

Non polymer #2 A1APF

InChI=1S/C37H45N7O3/c1-37(2,44-17-15-43(16-18-44)19-20-45)31-13-11-28(12-14-31)27-9-7-26(8-10-27)25-47-34-6-4-5-33(34)41-36(46)32-21-29(22-39-35(32)38)30-23-40-42(3)24-30/h7-14,20-24,33-34H,4-6,15-19,25H2,1-3H3,(H2,38,39)(H,41,46)/t33-,34+/m1/s1

InChI=1S/C37H45N7O3/c1-37(2,44-17-15-43(16-18-44)19-20-45)31-13-11-28(12-14-31)27-9-7-26(8-10-27)25-47-34-6-4-5-33(34)41-36(46)32-21-29(22-39-35(32)38)30-23-40-42(3)24-30/h7-14,20-24,33-34H,4-6,15-19,25H2,1-3H3,(H2,38,39)(H,41,46)/t33-,34+/m1/s1

SMILES: CC(C)(c1ccc(cc1)c2ccc(cc2)CO[C@H]3CCC[C@@H]3NC(=O)c4cc(cnc4N)c5cnn(c5)C)N6CCN(CC6)CC=O

CC(C)(c1ccc(cc1)c2ccc(cc2)CO[C@H]3CCC[C@@H]3NC(=O)c4cc(cnc4N)c5cnn(c5)C)N6CCN(CC6)CC=O

Non polymer #3 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Biounit #1 monomer

Reference