Structure of PDB 3wig Chain A Binding Site BS03

Receptor Information
>3wig Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELKDDDFEKISELGAGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIR
ELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPE
QILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSG
QLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPI
PPPPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADL
KQLMVHAFIKRSDAEEVDFAGWLCSTIG
Ligand information
Ligand IDCHU
InChIInChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
InChIKeyLMMJFBMMJUMSJS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NC)Nc1nccc(c1F)CC2=C(c4c(OC2=O)cc(Oc3ncccn3)cc4)C
OpenEye OEToolkits 1.7.6CC1=C(C(=O)Oc2c1ccc(c2)Oc3ncccn3)Cc4ccnc(c4F)NS(=O)(=O)NC
CACTVS 3.385CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F
FormulaC21 H18 F N5 O5 S
NameN-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide;
CH5126766
ChEMBLCHEMBL3264002
DrugBankDB15254
ZINCZINC000068247388
PDB chain3wig Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wig Disruption of CRAF-Mediated MEK Activation Is Required for Effective MEK Inhibition in KRAS Mutant Tumors
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L119 V128 I142 M144 R190 D191 C208 D209 F210 G211 V212 L216 I217 M220 N222
Binding residue
(residue number reindexed from 1)		L55 V64 I78 M80 R126 D127 C144 D145 F146 G147 V148 L152 I153 M156 N158
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.64,Kd=2.30nM
Enzymatic activity
Catalytic site (original residue number in PDB) D191 K193 S195 N196 D209 D218 T227
Catalytic site (residue number reindexed from 1) D127 K129 S131 N132 D145 D154 T163
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:3wig, PDBe:3wig, PDBj:3wig
PDBsum3wig
PubMed24746704
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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