Structure of PDB 8tzg Chain A Binding Site BS01

Receptor Information
>8tzg Chain A (length=906) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRMKLMIVGNTGSGKTTLLQQTVGIDVKDWPLVLNVWDFAREEFYSTHPH
FMTQRALYLAVAMKPWLFNIKARASSSPVILVGTAIRDYHFVLAKLRKTI
INESLNFKIRDVELEKIILSERKNVPIEFPVIDRKRLLQLVRNELPHAVH
FLNESGVLLHFQDPALQLSDLYFVEPKWLCKIMAQILKGIISRRDVEKFM
SQYFKLLEKFQIALPIGEEYLLVPSSLSDHRPVIELPHCENSEIIIRLYE
MPYFPMGFWSRLINRLLEISPYMLSGALRPNRMYWRQGIYLNWSPEAYCL
VGSEVESFLKITVPSCRKGCILLGQVVDHIDSLMEEWFPGLLTLLKKWAL
YSFNDGEEHQKILLDDLMKKAEEGDLLVNIPISQIAPDLILADLPRNIML
NNDELEFEQAPEFLLGDGSFGSVYRAAYEGEEVAVKIFNKHTSLRLLRQE
LVVLCHLHHPSLISLLAAGIRPRMLVMELASKGSLDRLLQQDKASLTRTL
QHRIALHVADGLRYLHSAMIIYRDLKPHNVLLFTLYPNAAIIAKIADYGT
AQYCCRMGIKTSEGTPGFRAPEVARGNVIYNQQADVYSFGLLLYDILTTG
GRIVEGLKFPNEFDELEGKLPDPVKEYGCAPWPMVEKLIKQCLKENPQER
PTSAQVFDILNSAELVCLTRILLPKNVIVECMVASIWLGCQLSFLILCLA
LVHIVSGTCLYCLLVGTGKLAIPLMCLSESVMWGGCGTKIFSFSIQKLIE
TRTSQLFSYAAFSDSNIITVVVDTALYIAKQNSPVVEVWDKKTEKLCGLI
DCVHFLREVYSGRVKTLCLQKNTALWIGTGGGHILLLDLSTRRLIRVIYN
FCNSVRVMMTAQNVMLVLGYNRIQSCLTVWDINLPHEVQNLEKHIEVRKE
LAEKMR
Ligand information
Ligand IDA1N
InChIInChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+
InChIKeyATUUNJCZCOMUKD-OKILXGFUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]1CN(C[C@@H](O1)C)c2cc(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C
OpenEye OEToolkits 2.0.6CC1CN(CC(O1)C)c2cc(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C
CACTVS 3.385C[C@H]1CN(C[C@@H](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34
CACTVS 3.385C[CH]1CN(C[CH](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34
FormulaC21 H25 N5 O2
Name(2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine
ChEMBLCHEMBL4098877
DrugBank
ZINC
PDB chain8tzg Chain A Residue 2601 [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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PDB8tzg Inhibition of Parkinson Disease-related LRRK2 by Type I and Type II kinase inhibitors:activity and structures
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L1885 V1893 R1895 A1904 M1947 E1948 A1950 G1953 L2001 D2017
Binding residue
(residue number reindexed from 1)		L415 V423 R425 A434 M477 E478 A480 G483 L531 D547
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:8tzg, PDBe:8tzg, PDBj:8tzg
PDBsum8tzg
PubMed38039358
UniProtQ5S007|LRRK2_HUMAN Leucine-rich repeat serine/threonine-protein kinase 2 (Gene Name=LRRK2)

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