Structure of PDB 3vvh Chain B Binding Site BS03

Receptor Information
>3vvh Chain B (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQ
IIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGR
IPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFG
VSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGR
YPIPPPDAKELELMFMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCL
IKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN
Ligand information
Ligand ID4BM
InChIInChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
InChIKeySUDAHWBOROXANE-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOC[C@@H](CO)O
ACDLabs 10.04O=C(NOCC(O)CO)c1c(c(F)c(F)cc1)Nc2ccc(I)cc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOCC(CO)O
CACTVS 3.341OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
CACTVS 3.341OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
FormulaC16 H14 F3 I N2 O4
NameN-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
ChEMBLCHEMBL507361
DrugBankDB07101
ZINCZINC000003938683
PDB chain3vvh Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vvh X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in complex with an inhibitor and MgATP
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G80 K97 V127 I141 M143 D208 F209 G210 V211 L215
Binding residue
(residue number reindexed from 1)		G20 K37 V67 I81 M83 D148 F149 G150 V151 L155
Annotation score1
Binding affinityBindingDB: IC50=15nM,Kd=31nM
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 T166
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3vvh, PDBe:3vvh, PDBj:3vvh
PDBsum3vvh
PubMed
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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