Structure of PDB 5k0x Chain A Binding Site BS01

Receptor Information
>5k0x Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLEDVVIDRNLLILGKILGEGSVMEGNLKQEDGTSLKVAVKTMKLDNSSQ
IEEFLSEAACMKDFSHPNVIRLLGVCIEPKPMVILPFMKYGDLHTYLLYS
RLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMT
VCVADFGPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQ
NHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLE
KLLESLPD
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 A Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5k0x Discovery of Macrocyclic Pyrimidines as MerTK-Specific Inhibitors.
Resolution2.231 Å
Binding residue
(original residue number in PDB)		L593 A617 L671 F673 M674 K675 N728 M730 D741
Binding residue
(residue number reindexed from 1)		L18 A39 L85 F87 M88 K89 N142 M144 D155
Annotation score1
Binding affinityMOAD: ic50=4.4nM
PDBbind-CN: -logKd/Ki=8.36,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) D137 A139 R141 N142 D155
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)

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