Structure of PDB 3v01 Chain A Binding Site BS01

Receptor Information
>3v01 Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQ
IIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGR
IPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFG
VSGQLIDSMAVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPI
PPPDAKELELMFPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLI
KNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN
Ligand information
Ligand ID3V0
InChIInChI=1S/C17H15FIN3O5/c18-12-5-9(19)1-2-13(12)21-15-11-6-20-4-3-14(11)27-16(15)17(25)22-26-8-10(24)7-23/h1-6,10,21,23-24H,7-8H2,(H,22,25)/t10-/m1/s1
InChIKeyMOKOPMFVODBALH-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1I)F)Nc2c3cnccc3oc2C(=O)NOCC(CO)O
OpenEye OEToolkits 1.7.6c1cc(c(cc1I)F)Nc2c3cnccc3oc2C(=O)NOC[C@@H](CO)O
CACTVS 3.370OC[C@@H](O)CONC(=O)c1oc2ccncc2c1Nc3ccc(I)cc3F
CACTVS 3.370OC[CH](O)CONC(=O)c1oc2ccncc2c1Nc3ccc(I)cc3F
ACDLabs 12.01Ic1ccc(c(F)c1)Nc2c3c(oc2C(=O)NOCC(O)CO)ccnc3
FormulaC17 H15 F I N3 O5
NameN-{[(2R)-2,3-dihydroxypropyl]oxy}-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxamide
ChEMBLCHEMBL2087077
DrugBank
ZINCZINC000084739958
PDB chain3v01 Chain A Residue 501 [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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PDB3v01 Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (MEK) 1,2 Inhibitors Possessing Bidentate Ser212 Interactions.
Resolution2.705 Å
Binding residue
(original residue number in PDB)		G77 N78 K97 V127 D208 F209 G210 V211 S212 L215 I216
Binding residue
(residue number reindexed from 1)		G17 N18 K37 V67 D148 F149 G150 V151 S152 L155 I156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.60,IC50=25nM
BindingDB: IC50=25nM,EC50=6.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 S194 N195 D208 D217 T226
Catalytic site (residue number reindexed from 1) D130 K132 S134 N135 D148 D157 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:3v01, PDBe:3v01, PDBj:3v01
PDBsum3v01
PubMed22506516
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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