Structure of PDB 5k0x Chain B Binding Site BS01

Receptor Information
>5k0x Chain B (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKLEDVVIDRNLLILGKILGEFGSVMEGNLKQEDGTSLKVAVKTEFLSEA
ACMKDFSHPNVIRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRL
ETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVC
VADPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEM
YDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLE
SLPD
Ligand information
Ligand IDK0X
InChIInChI=1S/C24H34FN7O2/c25-18-10-8-17(9-11-18)15-30-22(33)19-16-31-24-29-14-5-2-1-4-13-28-23(34)20(26)7-3-6-12-27-21(19)32-24/h8-11,16,20H,1-7,12-15,26H2,(H,28,34)(H,30,33)(H2,27,29,31,32)/t20-/m0/s1
InChIKeyONIHBIZGUJZDHG-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1CNC(=O)c2cnc3nc2NCCCCC(C(=O)NCCCCCCN3)N)F
OpenEye OEToolkits 2.0.4c1cc(ccc1CNC(=O)c2cnc3nc2NCCCC[C@@H](C(=O)NCCCCCCN3)N)F
CACTVS 3.385N[C@H]1CCCCNc2nc(NCCCCCCNC1=O)ncc2C(=O)NCc3ccc(F)cc3
ACDLabs 12.01C1CCCNC(=O)C(N)CCCCNc2c(cnc(NCC1)n2)C(=O)NCc3ccc(cc3)F
CACTVS 3.385N[CH]1CCCCNc2nc(NCCCCCCNC1=O)ncc2C(=O)NCc3ccc(F)cc3
FormulaC24 H34 F N7 O2
Name(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide;
UNC2541
ChEMBLCHEMBL4290493
DrugBank
ZINCZINC000205636120
PDB chain5k0x Chain B Residue 903 [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]
PDB5k0x Discovery of Macrocyclic Pyrimidines as MerTK-Specific Inhibitors.
Resolution2.231 Å
Binding residue
(original residue number in PDB)		L593 A617 F673 M674 K675 M730
Binding residue
(residue number reindexed from 1)		L19 A41 F85 M86 K87 M142
Annotation score1
Binding affinityMOAD: ic50=4.4nM
BindingDB: IC50=<10nM
Enzymatic activity
Catalytic site (original residue number in PDB) D723 A725 R727 N728 D741
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5k0x, PDBe:5k0x, PDBj:5k0x
PDBsum5k0x
PubMed28032464
UniProtQ12866|MERTK_HUMAN Tyrosine-protein kinase Mer (Gene Name=MERTK)

[Back to BioLiP]