Structure of PDB 3zm4 Chain A Binding Site BS01

Receptor Information
>3zm4 Chain A (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKP
SGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEI
SICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHR
DVKPSNILVNSRGEIKLCDFGVSGQLIDSMAGTRSYMSPERLQGTHYSVQ
SDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCPMAIFELLDYIVNEPP
PKLPSGVFSLEFQDFVNKCLIKNPAERADKQLMVHAFIKRSDAEEVDFAG
WLCSTIGLN
Ligand information
Ligand ID22T
InChIInChI=1S/C13H13ClN2O2/c14-11-6-10-8(1-4-16-13(10)17)5-12(11)18-9-2-3-15-7-9/h1,4-6,9,15H,2-3,7H2,(H,16,17)/t9-/m0/s1
InChIKeyCHDOJNHHXLLFJK-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c2c(cc(c1O[C@H]3CCNC3)Cl)C(=O)NC=C2
CACTVS 3.385Clc1cc2C(=O)NC=Cc2cc1O[CH]3CCNC3
OpenEye OEToolkits 1.9.2c1c2c(cc(c1OC3CCNC3)Cl)C(=O)NC=C2
CACTVS 3.385Clc1cc2C(=O)NC=Cc2cc1O[C@H]3CCNC3
ACDLabs 12.01O=C3NC=Cc2cc(OC1CCNC1)c(Cl)cc23
FormulaC13 H13 Cl N2 O2
Name7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one
ChEMBLCHEMBL2391620
DrugBank
ZINCZINC000095920661
PDB chain3zm4 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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PDB3zm4 The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		L74 A76 G77 V82 A95 M143 E144 H145 M146 S194 L197
Binding residue
(residue number reindexed from 1)		L35 A37 G38 V43 A56 M104 E105 H106 M107 S155 L158
Annotation score1
Binding affinityMOAD: ic50=1.1uM
PDBbind-CN: -logKd/Ki=5.96,IC50=1.1uM
BindingDB: IC50=1100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 S194 N195 D208 D217 T226
Catalytic site (residue number reindexed from 1) D151 K153 S155 N156 D169 D178 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3zm4, PDBe:3zm4, PDBj:3zm4
PDBsum3zm4
PubMed23648182
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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