Structure of PDB 6obl Chain A Binding Site BS01

Receptor Information
>6obl Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKA
HRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDT
YLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREED
RKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDK
WSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINN
CMDYEPDHRPSFRAIIRDLNSL
Ligand information
Ligand IDM4P
InChIInChI=1S/C18H15N7O4/c19-9-11-1-3-12(4-2-11)21-17-23-16(20)25(24-17)18(28)22-13-5-7-14(8-6-13)29-10-15(26)27/h1-8H,10H2,(H,22,28)(H,26,27)(H3,20,21,23,24)
InChIKeyTWAPQXNNCFSTFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)N
CACTVS 3.385Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3
ACDLabs 12.01OC(COc1ccc(cc1)NC(n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O
FormulaC18 H15 N7 O4
Name[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
ChEMBLCHEMBL4539227
DrugBank
ZINC
PDB chain6obl 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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PDB6obl Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core.
Resolution2.061 Å
Binding residue
(original residue number in PDB)		T555 I559 L579 K581 Q626 F628 V629 G632 N678 L680
Binding residue
(residue number reindexed from 1)		T19 I23 L43 K45 Q90 F92 V93 G96 N142 L144
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N673 K677 N678 D699
Catalytic site (residue number reindexed from 1) N137 K141 N142 D163
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:6obl, PDBe:6obl, PDBj:6obl
PDBsum6obl
PubMed32329617
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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