Structure of PDB 7z5n Chain G Binding Site BS01

Receptor Information
>7z5n Chain G (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVA
IKIIKNKKAFLNQAQIEVRLLELMNKHDYYIVHLKRHFMFRNHLCLVFEM
LSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKP
ENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDL
AIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPK
ARKFFEKLPDGTWNLKEYKPPGTRKLHNILGVETGGPGGRRAGESGHTVA
DYLKFKDLILRMLDYDPKTRIQPYYALQHSFFK
Ligand information
Ligand ID3NG
InChIInChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
InChIKeyMUOKSQABCJCOPU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c3cc2nc(c1ccncc1c2cc3)Nc4cccc(Cl)c4
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O
CACTVS 3.370OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24
FormulaC19 H12 Cl N3 O2
Name5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
ChEMBLCHEMBL1230165
DrugBankDB15408
ZINCZINC000058638454
PDB chain7z5n Chain G Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7z5n Crystal structure DYRK1A in complex with CX-4945
Resolution2.77 Å
Binding residue
(original residue number in PDB)		I165 G166 V173 A186 K188 V222 F238 E239 M240 L241 V306 D307
Binding residue
(residue number reindexed from 1)		I29 G30 V37 A50 K52 V82 F98 E99 M100 L101 V166 D167
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.23: [RNA-polymerase]-subunit kinase.
2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004712 protein serine/threonine/tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0046777 protein autophosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7z5n, PDBe:7z5n, PDBj:7z5n
PDBsum7z5n
PubMed
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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