Structure of PDB 3zly Chain A Binding Site BS01

Receptor Information
>3zly Chain A (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGGGVVFKVSHKPS
GLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEIS
ICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRD
VKPSNILVNSRGEIKLCDFGVSGQLIDSMAVGTRSYMSPERLQGTHYSVQ
SDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCPMAIFELLDYIVNEPP
PKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFA
GWLCSTIGLN
Ligand information
Ligand IDYSO
InChIInChI=1S/C8H6N4/c9-4-5-2-1-3-6-7(5)8(10)12-11-6/h1-3H,(H3,10,11,12)
InChIKeyKVXRKRURRSOVSJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c2c(c1)[nH]nc2N)C#N
CACTVS 3.385Nc1n[nH]c2cccc(C#N)c12
ACDLabs 12.01N#Cc1cccc2c1c(nn2)N
FormulaC8 H6 N4
Name3-AMINO-1H-INDAZOLE-4-CARBONITRILE
ChEMBLCHEMBL2391619
DrugBank
ZINCZINC000082046794
PDB chain3zly Chain A Residue 1383 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zly The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		V82 A95 M143 E144 M146 L197
Binding residue
(residue number reindexed from 1)		V42 A55 M103 E104 M106 L157
Annotation score1
Binding affinityMOAD: ic50=300uM
PDBbind-CN: -logKd/Ki=3.52,IC50=300uM
BindingDB: IC50=300000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 S194 N195 D208 D217 T226
Catalytic site (residue number reindexed from 1) D150 K152 S154 N155 D168 D177 T183
Enzyme Commision number 2.7.12.2: mitogen-activated protein kinase 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:3zly, PDBe:3zly, PDBj:3zly
PDBsum3zly
PubMed23648182
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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