Structure of PDB 8txz Chain A Binding Site BS02

Receptor Information
>8txz Chain A (length=858) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RMKLMIVGNTGKTTLLQQATVGIDVKDWLNVWDFAGREEFYSTHPHFMTQ
RALYLAVYDLKPWLFNIKARASSSPVILVGTPAIRDYHFVEKIILSERKN
VPIEFPVIDRKRLLQNELPHAVHFLNESGVLLHFQDPALQLSDLYFVEPK
WLCKIMAQILTVPKGIISRRDVEKFYMSQYFKLLEKFQIALPIGEEYLLV
PSSLSDHRPVIELPHCENSEIIIRLYEMPYFPMGFWSRLINRLLEISPYM
LSGALRPNRMYWRQGIYLNWSPEAYCLVGSEVLDNHPESFLKITVPSCRK
GCILLGQVVDHIDSLMEEWFPGLLTLLKKWALYSFNDGEEHQKILLDDLM
KKAEEGDLLVNIPISQIAPDLILADLPRNIMLNNDELEFEQAPEFLLGDG
SFGSVYRAAYEGEEVAVKIFNHTSLRLLRQELVVLCHLHHPSLISLLAAG
IRPRMLVMELASKGSLDRLLQQDKASLTRTLQHRIALHVADGLRYLHSAM
IIYRDLKPHNVLLFTLYPNAAIIAKIADYGIAQYCCRMGIKTSEGTPGFR
APEVARGNVIYNQQADVYSFGLLLYDILTTGGRIVEGLKFPNEFDELEQG
KLPDPVKEYGCAPWPMVEKLIKQCLKENPQERPTSAQVFDILNSAELVCL
TRRILLPKNVIVECMVATASIWLGLSFLDLNTEGYCLACLYCLLVGCLSE
SNVMWGGCGTKIFSFIITVVVDTALYIAKQNSPVVEVWDKKTEKLCGLID
CVHFLREVMMSYSGRVKTLCLQKNTALWIGTGGGHILLLDLSTRLIRVIY
NFCNSVRVMMTAQLLKNVMLVLGYNQSCLTVWDINLPHEVQNLEKHIEVR
KELAEKMR
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 chain8txz 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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PDB8txz Inhibition of Parkinson Disease-related LRRK2 by Type I and Type II kinase inhibitors: activity and structures
Resolution3.05 Å
Binding residue
(original residue number in PDB)		G1344 K1347 T1348 T1349 T1368 T1452
Binding residue
(residue number reindexed from 1)		G11 K12 T13 T14 T20 T81
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8txz, PDBe:8txz, PDBj:8txz
PDBsum8txz
PubMed38039358
UniProtQ5S007|LRRK2_HUMAN Leucine-rich repeat serine/threonine-protein kinase 2 (Gene Name=LRRK2)

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