Structure of PDB 5vcz Chain A Binding Site BS01

Receptor Information
>5vcz Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGTENLYFQSQPRRVSFRGEASETLQSPGYDPSRPESFFQQSFQRLSRLG
HGSYGEVFKVRSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQH
PCCVRLEQAWEEGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDT
LLALAHLHSQGLVHLDVKPANIFLGPRGRCKLGDFGLLVELGTAGAGEVQ
EGDPRYMAPELLQGSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQ
GYLPPEFTAGLSSELRSVLVMMLEPDPKLRATAEALLALPVLRQ
Ligand information
Ligand IDXZN
InChIInChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-24-14-22-19(13-23(24)34-2)25(17(15-29)16-30-22)31-18-11-20(27)26(35-3)21(28)12-18/h11-14,16H,4-10H2,1-3H3,(H,30,31)
InChIKeyYCLIWTLPTXAGPQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)OC)Cl
CACTVS 3.385COc1cc2c(cc1OCCCN3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)c4
ACDLabs 12.01Clc1cc(cc(Cl)c1OC)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34
FormulaC26 H29 Cl2 N5 O3
Name4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE;
BOSUTINIB ISOFORM 1
ChEMBLCHEMBL4067978
DrugBank
ZINCZINC000098209625
PDB chain5vcz Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5vcz Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		L116 A137 K139 L185 T187 C190 G191 P192 Q196 F240 D251
Binding residue
(residue number reindexed from 1)		L49 A70 K72 L118 T120 C123 G124 P125 Q129 F173 D184
Annotation score1
Binding affinityMOAD: Kd=444nM
PDBbind-CN: -logKd/Ki=6.35,Kd=444nM
BindingDB: Kd=444nM
Enzymatic activity
Catalytic site (original residue number in PDB) D233 K235 N238 D251 D270
Catalytic site (residue number reindexed from 1) D166 K168 N171 D184 D203
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5vcz, PDBe:5vcz, PDBj:5vcz
PDBsum5vcz
PubMed28792760
UniProtQ99640|PMYT1_HUMAN Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (Gene Name=PKMYT1)

[Back to BioLiP]