Structure of PDB 8tzc Chain A Binding Site BS01

Receptor Information
>8tzc Chain A (length=872) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRMKLMIVGNTGSGKTLLQQLMATVGIDVKDWPVLNVWDFAGREEFYSTH
PHFMTQRALYLAVYDPWLFPVILVGTIRDYHFVRKTIINESLAVHFLNES
GVLLHFQDPALQLSDLYFVEPKWLCKIMAQILKGIISRRDVEKFYFKLLE
KFQIALPILLVPSSLSDHRPVIELPHCENSEIIIRLYEMPYFPMGFWSRL
INRLLEISPYMLSALRPNRMYWRQGIYLNWSPEAYCLVGSEVLPESFLKI
TVPSCRKGCILLGQVVDHIDSLMEEWFPGLLETLLKKWALYSFNDGEEHQ
KILLDDLMKKAEEGDLLVNLTIPISQIAPDLILADLPRNIMLNNDELEFE
QAPEFLLGDGSFGSVYRAAYEGEEVAVKIFNKHTSLRLLRQELVVLCHLH
HPSLISLLAAGIRPRMLVMELASKGSLDRLLQQDKASLTRTLQHRIALHV
ADGLRYLHSAMIIYRDLKPHNVLLFTLYPNAAIIAKIADYSIAQYCCRMG
IKTSEGTPGFRAPEVARGNVIYNQQADVYSFGLLLYDILTTGGRIVFDEL
EIGKLPDPVKEYGCAPWPMVEKLIKQCLKENPQERPTSAQVFDILNSAEL
VCLTRRILLPKNVIVECMVASIWLGCGQLSFLDLEGYTSEEVARILCLAL
IVSGTQSGTLLVINSVTCLYCLLVGTADGKLAIFPLKILNITPLMCLSES
MWGGCGTKIFSFTIQKLIETRTSQLFSYAAFSDNIITVVVDTALYIAKQN
SPVVEVWDKTEKLCGLIDCVHFLYSGRVKTLCLQKNTALWIGTGGGHILL
LDLSTRRLIRVIYNFCNSVRVMMTAQLKNVMLVLGYNRIQSCLTVWDINL
PHEVQNLEKHIEVRKELAEKMR
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 chain8tzc 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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PDB8tzc 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 A1904 E1948 A1950 G1953 L2001
Binding residue
(residue number reindexed from 1)		L357 V365 A376 E420 A422 G425 L473
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8tzc, PDBe:8tzc, PDBj:8tzc
PDBsum8tzc
PubMed38039358
UniProtQ5S007|LRRK2_HUMAN Leucine-rich repeat serine/threonine-protein kinase 2 (Gene Name=LRRK2)

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