Structure of PDB 6hkm Chain A Binding Site BS01

Receptor Information
>6hkm Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYEIIETIGNVVSSAQQVAIKKIPNAFDVVTNAKRTLRELKILKHFKHDN
IIAIKDILRPVPYGEFKSVYVVLDLMESDLHQIIHSSQPLTLEHVRYFLY
QLLRGLKYMHSAQVIHRDLKPSNLLVNENCELKIGDFGMARGLCTSEHQY
FMTEYVATRWYRAPELMLSLHEYTQAIDLWSVGCIFGEMLARRQLFPGKN
YVHQLQLIMMVLGTPSPAVIQAVGAERVRAYIQSLPQPVPWETVYPGADR
QALSLLGRMLRFEPSARISAAAALRHPFLAKYHDPDDEPDCAPPFDFAFD
REALTRERIKEAIVAEIEDFHARREGI
Ligand information
Ligand IDG92
InChIInChI=1S/C23H22F3N3O4/c1-31-19-11-17-18(12-20(19)32-2)27-13-28-21(17)14-7-9-29(10-8-14)22(30)15-3-5-16(6-4-15)33-23(24,25)26/h3-6,11-14H,7-10H2,1-2H3
InChIKeySRRBAUZQZOASOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4)OC(F)(F)F
CACTVS 3.385COc1cc2ncnc(C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4)c2cc1OC
FormulaC23 H22 F3 N3 O4
Name[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
ChEMBLCHEMBL4535758
DrugBank
ZINC
PDB chain6hkm Chain A Residue 1001 [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]
PDB6hkm Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		I61 A82 K84 I86 E102 L103 L106 V135 L137 M140 D200
Binding residue
(residue number reindexed from 1)		I8 A19 K21 I23 E39 L40 L43 V71 L73 M76 D136
Annotation score1
Binding affinityMOAD: ic50=270nM
PDBbind-CN: -logKd/Ki=6.57,IC50=0.27uM
BindingDB: IC50=270nM
Enzymatic activity
Catalytic site (original residue number in PDB) D182 K184 S186 N187 D200 T224
Catalytic site (residue number reindexed from 1) D118 K120 S122 N123 D136 T158
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004707 MAP 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:6hkm, PDBe:6hkm, PDBj:6hkm
PDBsum6hkm
PubMed30563338
UniProtQ13164|MK07_HUMAN Mitogen-activated protein kinase 7 (Gene Name=MAPK7)

[Back to BioLiP]