Structure of PDB 4yzm Chain B Binding Site BS01

Receptor Information
>4yzm Chain B (length=262) Species: 44689 (Dictyostelium discoideum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLPTLADNEIEYEKQIGKGGFGLVHKGRLVKDKSVVAIKSLILGETEMIE
KFQEFQREVFIMSNLNHPNIVKLYGLMHNPPRMVMELVPCGDLYHRLLDK
AHPIKWSVKLRLMLDIALGIEYMQNQNPPIVHRDLRSPNILLQSLDENAP
VCAKVADFGLSQLLGNFQWMAPETIGAESYTEKADTYSFAMILYTILTGE
GPFDEYSYGKIKFINMIREEGLRPTIPEDCPPRLRNVIELCWSGDPKKRP
HFSYIVKELSEL
Ligand information
Ligand ID4K4
InChIInChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)
InChIKeyIWMCPJZTADUIFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C
CACTVS 3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6
ACDLabs 12.01c23N(c1c(cccc1)C(=O)N(c2cnc(n3)Nc6c(cc(C(N5CCC(N4CCN(C)CC4)CC5)=O)cc6)OC)C)C
FormulaC31 H38 N8 O3
Name2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChEMBLCHEMBL2012582
DrugBank
ZINCZINC000084605049
PDB chain4yzm Chain B Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yzm Structural Characterization of LRRK2 Inhibitors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		V1040 K1055 E1106 L1107 V1108 P1109 G1111 L1161
Binding residue
(residue number reindexed from 1)		V24 K39 E86 L87 V88 P89 G91 L141
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1154 R1156 P1158 N1159 D1177 N1194
Catalytic site (residue number reindexed from 1) D134 R136 P138 N139 D157 N166
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4yzm, PDBe:4yzm, PDBj:4yzm
PDBsum4yzm
PubMed25897865
UniProtQ6XHB2|ROCO4_DICDI Probable serine/threonine-protein kinase roco4 (Gene Name=roco4)

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