Structure of PDB 6r3d Chain A Binding Site BS01

Receptor Information
>6r3d Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNVDRYCE
AARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLSTYDF
IKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQSDY
TEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVI
LALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKH
MIQKTRKRKYFHHDRLDWDEHSSAGRYVSRRCKPLKEFMLSQDVEHERLF
DLIQKMLEYDPAKRITLREALKHPFFDLLK
Ligand information
Ligand IDJQW
InChIInChI=1S/C12H8Cl2N4/c13-8-2-1-6-7(5-17-11(6)10(8)14)9-3-4-16-12(15)18-9/h1-5,17H,(H2,15,16,18)
InChIKeyQTGPPZWMCRJECL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c2c1c(c[nH]2)c3ccnc(n3)N)Cl)Cl
CACTVS 3.385Nc1nccc(n1)c2c[nH]c3c(Cl)c(Cl)ccc23
FormulaC12 H8 Cl2 N4
Name4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain6r3d Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6r3d Crystal structure of di-phosphorylated human CLK1 in complex with 4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F172 V175 A189 E242 L244 L295 V324 D325
Binding residue
(residue number reindexed from 1)		F21 V24 A38 E91 L93 L144 V173 D174
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D288 K290 N293 D325 T342
Catalytic site (residue number reindexed from 1) D137 K139 N142 D174 T191
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:6r3d, PDBe:6r3d, PDBj:6r3d
PDBsum6r3d
PubMed
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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