Structure of PDB 7ab1 Chain A Binding Site BS01

Receptor Information
>7ab1 Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMEELQNKLEDVVIDRNLLILGRILGEGEFGSVMEGNLKQEDGTSLKVA
VKTMSQREIEEFLSEAACMKDFSHPNVIRLLGVCIEMSSQGIPKPMVILP
FMKYGDLHTYLLYSRLETGPRHIPLQTLLRFMVDIALGMEYLSNRNFLHR
DLAARNCMLRDDMTVCVADFPVKWIAIESLADRVYTSKSDVWAFGVTMWE
IATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPL
DRPTFSVLRLQLERLLESLP
Ligand information
Ligand IDC6F
InChIInChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
InChIKeyGYQYAJJFPNQOOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N4CCN(C)CC4)c(OC)c2)nc1NC5CCOCC5
OpenEye OEToolkits 2.0.6CCc1c(nc(c(n1)C(=O)N)Nc2ccc(c(c2)OC)N3CCC(CC3)N4CCN(CC4)C)NC5CCOCC5
FormulaC29 H44 N8 O3
Name6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;
gilteritinib
ChEMBLCHEMBL3301622
DrugBankDB12141
ZINCZINC000113476229
PDB chain7ab1 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7ab1 A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		V601 A617 L671 P672 F673 M674 D678 M730
Binding residue
(residue number reindexed from 1)		V34 A50 L99 P100 F101 M102 D106 M158
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D723 R727 N728 D741
Catalytic site (residue number reindexed from 1) D151 R155 N156 D169
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:7ab1, PDBe:7ab1, PDBj:7ab1
PDBsum7ab1
PubMed33119085
UniProtQ12866|MERTK_HUMAN Tyrosine-protein kinase Mer (Gene Name=MERTK)

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