Structure of PDB 8smc Chain C Binding Site BS02

Receptor Information
>8smc Chain C (length=1084) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPYNRMKLMIVGNTGSGKTTLLQQLMKQSATVGIDVKDWPIQIRDKRKR
DLVLNVWDFAGREEFYSTHPHFMTQRALYLAVYDLSKGQAEVDAMKPWLF
NIKARASSSPVILVGTHLDVSDEKQRKACMSKITGFPAIRDYHFVNATEE
SDALAKLRKTIINESLNFKIRDQLVVGQLIPDCYVELEKIILSERKNVPI
EFPVIDRKRLLQLVRENQLQLDENELPHAVHFLNESGVLLHFQDPALQLS
DLYFVEPKWLCKIMAQILTVNYTQYFKLYLLVPSSLSDHRPVIELPHCEN
SEIIIRLYEMPYFPMGFWSRLINRLLEISPPNRRYWRQGIYLNWSPEAYC
LVGSEVLDNHPESFLKITVPSCRKGCILLGQVVDHIDSLMEEWFPGLLLL
KKWALYSFNDGEEHQKILLDDLMKKAEEGDLLVNPDQPRLTIPISQIAPD
LILADLPRNIMLNNDELEFEQAPEFLLGDGSFGSVYRAAYEGEEVAVKIF
NKHTSLRLLRQELVVLCHLHHPSLISLLAAGIRPRMLVMELASKGSLDRL
LQQDKASLTRTLQHRIALHVADGLRYLHSAMIIYRDLKPHNVLLFTLYPN
AAIIAKIADYGIAQYCCRMGIKTSEGTPGFRAPEVARGNVIYNQQADVYS
FGLLLYDILTTGGRIVEGLKFPNEFDELEIQGKLPDPVKEYGCAPWPMVE
KLIKQCLKENPQERPTSAQVFDILNSAELVCLTRRILLPKNVIVECMVAT
HHNSRNASIWLGCGHTDRGQLSFLDLNTEGYTSEEVADSRILCLALVHLP
VEKESWIVSGTQSGTLLVINTEDGKKRHTLEKMTDSVTCLYCQKNFLLVG
TADGKLAIFEDKTVKLKGAAPLKILNIGNVSTPLMCLSESTNSTERNVMW
GGCGTKIFSFSNDFTIQKLIETRTAFSDSNIITVVVDTALYIAKQNSPVV
EVWDKKTEKLCGLIDCVHFLREVTSYSGRVKTLCLQKNTALWIGTGGGHI
LLLDLSTRRLIRVIYNFCNSVRVMMTAQLGSLKNVMLVLGYNRKEIQSCL
TVWDINLPHEVQNLEKHIEVRKELAEKMRRTSVE
Ligand information
Ligand IDTVT
InChIInChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)
InChIKeyZPPUMAMZIMPJGP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C(C)(C)C#N)Nc2ncc(c(n2)NC)C(F)(F)F
CACTVS 3.385CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1C(F)(F)F
FormulaC14 H16 F3 N7
Name2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1H-pyrazol-1-yl)propanenitrile;
2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
ChEMBLCHEMBL3122113
DrugBank
ZINCZINC000103260600
PDB chain8smc Chain C Residue 2602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8smc Rab29-dependent asymmetrical activation of leucine-rich repeat kinase 2.
Resolution4.02 Å
Binding residue
(original residue number in PDB)		L1885 V1893 A1904 M1947 A1950 S1951 G1953 S1954 R1957 L2001
Binding residue
(residue number reindexed from 1)		L477 V485 A496 M539 A542 S543 G545 S546 R549 L593
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
3.6.5.-
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
GO:0005525 GTP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8smc, PDBe:8smc, PDBj:8smc
PDBsum8smc
PubMed38127736
UniProtQ5S007|LRRK2_HUMAN Leucine-rich repeat serine/threonine-protein kinase 2 (Gene Name=LRRK2)

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