2024-12-07_00000353|ligand|9C76

LRRK2 Roc domain RP (Ras-pocket) complexed to Divarasib; X-ray diffraction 2.30Å

Protein #1 189 residues (94% resolved)

Raw Sequence ...

SAVPYNRMKLMIVGACGSGKTTLLQQLMKTKKSDLGMQSATVGIDVKDWPIQIRDKRKRDLVLNVWDFAGREEFYSTHPHFMTQRALYLAVYDLSKGQAEVDAMKHYLFQIKARASSSPVILVGTHLDVSDEAQRAAAMSKITKELLNKRGFPAIRDYHFVNATEESDALAKLRKTIINESLNFKIRDQ

Canonical Sequence ...

SAVPYNRMKLMIVGACGSGKTTLLQQLMKTKKSDLGMQSATVGIDVKDWPIQIRDKRKRDLVLNVWDFAGREEFYSTHPHFMTQRALYLAVYDLSKGQAEVDAMKHYLFQIKARASSSPVILVGTHLDVSDEAQRAAAMSKITKELLNKRGFPAIRDYHFVNATEESDALAKLRKTIINESLNFKIRDQ

Non polymer #2 A1AWR

InChI=1S/C29H34ClF4N7O2/c1-5-21(42)40-9-10-41(16(3)13-40)27-18-12-19(30)22(26-23(29(32,33)34)15(2)11-20(35)36-26)24(31)25(18)37-28(38-27)43-14-17-7-6-8-39(17)4/h11-12,16-17H,5-10,13-14H2,1-4H3,(H2,35,36)/t16-,17-/m0/s1

InChI=1S/C29H34ClF4N7O2/c1-5-21(42)40-9-10-41(16(3)13-40)27-18-12-19(30)22(26-23(29(32,33)34)15(2)11-20(35)36-26)24(31)25(18)37-28(38-27)43-14-17-7-6-8-39(17)4/h11-12,16-17H,5-10,13-14H2,1-4H3,(H2,35,36)/t16-,17-/m0/s1

SMILES: CCC(=O)N1CCN([C@H](C1)C)c2c3cc(c(c(c3nc(n2)OC[C@@H]4CCCN4C)F)c5c(c(cc(n5)N)C)C(F)(F)F)Cl

CCC(=O)N1CCN([C@H](C1)C)c2c3cc(c(c(c3nc(n2)OC[C@@H]4CCCN4C)F)c5c(c(cc(n5)N)C)C(F)(F)F)Cl

Non polymer #3 BR

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

SMILES: [Br-]

[Br-]

Non polymer #4 F

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

SMILES: [F-]

[F-]

Non polymer #5 GDP

InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

SMILES: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

Non polymer #6 IOD

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

SMILES: [I-]

[I-]

Non polymer #7 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Biounit #1 homo-dimer

Reference