Structure of PDB 3zlw Chain A Binding Site BS01

Receptor Information
>3zlw Chain A (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAANGGVVFKVSHK
PSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGE
ISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMH
RDVKPSNILVNSRGEIKLCDFGVSGQLIDSMAVGTRSYMSPERLQGTHYS
VQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCPMAIFELLDYIVNE
PPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVD
FAGWLCSTIGLN
Ligand information
Ligand IDMT8
InChIInChI=1S/C13H15NO2/c1-13(16)7-8-14-11(15)6-5-9-3-2-4-10(13)12(9)14/h2-4,16H,5-8H2,1H3/t13-/m1/s1
InChIKeyFHMNDLFMEHZYLO-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@]1(CCN2c3c1cccc3CCC2=O)O
CACTVS 3.370C[C@@]1(O)CCN2C(=O)CCc3cccc1c23
ACDLabs 12.01O=C3N2c1c(cccc1C(O)(CC2)C)CC3
CACTVS 3.370C[C]1(O)CCN2C(=O)CCc3cccc1c23
OpenEye OEToolkits 1.7.6CC1(CCN2c3c1cccc3CCC2=O)O
FormulaC13 H15 N O2
Name(1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one
ChEMBL
DrugBank
ZINCZINC000004975480
PDB chain3zlw Chain A Residue 1383 [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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PDB3zlw The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		L74 V82 A95 M143 M146 G149 L197 C207
Binding residue
(residue number reindexed from 1)		L36 V44 A57 M105 M108 G111 L159 C169
Annotation score1
Binding affinityMOAD: ic50=198uM
PDBbind-CN: -logKd/Ki=3.70,IC50=198uM
BindingDB: IC50=18100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 N195 D208 D217 T226
Catalytic site (residue number reindexed from 1) D152 K154 N157 D170 D179 T185
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3zlw, PDBe:3zlw, PDBj:3zlw
PDBsum3zlw
PubMed23648182
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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