Structure of PDB 6yti Chain A Binding Site BS01

Receptor Information
>6yti Chain A (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ICQSGDVLSARYEIVDLGEGAFGKVVECIDHKAGGRHVAVKIVKNVDRYC
EAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLSTYD
FIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQSD
YTEAYNPRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVILA
LGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMI
QKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHERLFDL
IQKMLEYDPAKRITLREALKHPFFDLLKK
Ligand information
Ligand ID7A7
InChIInChI=1S/C18H14FN5O2S/c1-25-9-3-4-11(10(19)7-9)23-17-14-12(21-8-22-17)5-6-13-15(14)27-18(24-13)16(20)26-2/h3-8,20H,1-2H3,(H,21,22,23)/b20-16+
InChIKeyRYBNARZBIXTFJS-CAPFRKAQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5COc1ccc(c(c1)F)Nc2c3c(ccc4c3sc(n4)C(=N)OC)ncn2
CACTVS 3.385COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(OC)cc4F)c23)n1
OpenEye OEToolkits 2.0.5[H]/N=C(\c1nc2ccc3c(c2s1)c(ncn3)Nc4ccc(cc4F)OC)/OC
FormulaC18 H14 F N5 O2 S
Namemethyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
ChEMBL
DrugBank
ZINC
PDB chain6yti Chain A Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yti DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F172 A189 K191 F241 L244 S247 D250 E292 L295 V324
Binding residue
(residue number reindexed from 1)		F22 A39 K41 F91 L94 S97 D100 E142 L145 V171
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D288 K290 N293 D325 T342
Catalytic site (residue number reindexed from 1) D138 K140 N143 D172 T189
Enzyme Commision number 2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:6yti, PDBe:6yti, PDBj:6yti
PDBsum6yti
PubMed32787076
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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