Structure of PDB 3zlx Chain A Binding Site BS01

Receptor Information
>3zlx 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]
ELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHK
PSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGE
ISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMH
RDVKPSNILVNSRGEIKLCDFGVSGQLIDSMAVGTRSYMSPERLQGTHYS
VQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCPMAIFELLDYIVNE
PPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVD
FAGWLCSTIGLN
Ligand information
Ligand ID5EZ
InChIInChI=1S/C14H15ClN2O2/c15-12-6-11-10(2-4-17-14(11)18)5-13(12)19-8-9-1-3-16-7-9/h2,4-6,9,16H,1,3,7-8H2,(H,17,18)/t9-/m1/s1
InChIKeyRCMBOTAAIQVYEO-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c2c(cc(c1OC[C@@H]3CCNC3)Cl)C(=O)NC=C2
CACTVS 3.385Clc1cc2C(=O)NC=Cc2cc1OC[C@@H]3CCNC3
OpenEye OEToolkits 1.9.2c1c2c(cc(c1OCC3CCNC3)Cl)C(=O)NC=C2
ACDLabs 12.01O=C3NC=Cc2cc(OCC1CCNC1)c(Cl)cc23
CACTVS 3.385Clc1cc2C(=O)NC=Cc2cc1OC[CH]3CCNC3
FormulaC14 H15 Cl N2 O2
Name7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one
ChEMBLCHEMBL2391618
DrugBank
ZINCZINC000095920662
PDB chain3zlx 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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PDB3zlx The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L74 A76 G77 A95 M143 E144 H145 M146 D152 Q153 L197
Binding residue
(residue number reindexed from 1)		L36 A38 G39 A57 M105 E106 H107 M108 D114 Q115 L159
Annotation score1
Binding affinityMOAD: ic50=157uM
PDBbind-CN: -logKd/Ki=3.80,IC50=157uM
BindingDB: IC50=157000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 S194 N195 D208 D217 T226
Catalytic site (residue number reindexed from 1) D152 K154 S156 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:3zlx, PDBe:3zlx, PDBj:3zlx
PDBsum3zlx
PubMed23648182
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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