Structure of PDB 4mq1 Chain B Binding Site BS01

Receptor Information
>4mq1 Chain B (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEW
VAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHL
CLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSII
HCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLL
GMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHI
LDQAPKARKFFEKLPDGTWNLKKTEYKPPGTRKLHNILGVETGGPGGRRA
GESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFK
Ligand information
Ligand ID2C3
InChIInChI=1S/C25H22Cl2N6O4/c1-37-25-29-12-15-10-17(24(36)32-21(15)33-25)23(35)31-20-11-14(5-6-18(20)27)22(34)30-19(7-8-28)13-3-2-4-16(26)9-13/h2-6,9-12,19H,7-8,28H2,1H3,(H,30,34)(H,31,35)(H,29,32,33,36)/t19-/m1/s1
InChIKeyKUFCYNGJQRKYSQ-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)N[C@H](CCN)c4cccc(c4)Cl
CACTVS 3.385COc1ncc2C=C(C(=O)Nc3cc(ccc3Cl)C(=O)N[C@H](CCN)c4cccc(Cl)c4)C(=O)Nc2n1
ACDLabs 12.01Clc1cccc(c1)C(NC(=O)c2cc(c(Cl)cc2)NC(=O)C4=Cc3c(nc(nc3)OC)NC4=O)CCN
CACTVS 3.385COc1ncc2C=C(C(=O)Nc3cc(ccc3Cl)C(=O)N[CH](CCN)c4cccc(Cl)c4)C(=O)Nc2n1
OpenEye OEToolkits 1.7.6COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)NC(CCN)c4cccc(c4)Cl
FormulaC25 H22 Cl2 N6 O4
NameN-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
ChEMBL
DrugBank
ZINCZINC000098208127
PDB chain4mq1 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mq1 Pyrido[2,3-d]pyrimidines: Discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		I165 K167 G168 F170 G171 V173 K188 F238 M240 L241 S242 Y243 N292 L294 V306 D307
Binding residue
(residue number reindexed from 1)		I31 K33 G34 F36 G37 V39 K54 F104 M106 L107 S108 Y109 N158 L160 V172 D173
Annotation score1
Binding affinityBindingDB: IC50=12nM
Enzymatic activity
Catalytic site (original residue number in PDB) D287 K289 N292 D307 S324
Catalytic site (residue number reindexed from 1) D153 K155 N158 D173 S190
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:4mq1, PDBe:4mq1, PDBj:4mq1
PDBsum4mq1
PubMed24239188
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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