Structure of PDB 8tzg Chain A Binding Site BS02

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 IDGDP
InChIInChI=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
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(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
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain8tzg Chain A Residue 2602 [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)		T1343 G1344 S1345 G1346 K1347 T1348 T1368 T1452
Binding residue
(residue number reindexed from 1)		T11 G12 S13 G14 K15 T16 T22 T84
Annotation score4
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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