Structure of PDB 4mne Chain D Binding Site BS03

Receptor Information
>4mne Chain D (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIREL
QVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQI
LGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQL
IDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPP
PDAKELELMPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPA
ERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN
Ligand information
Ligand ID573
InChIInChI=1S/C17H14F2IN3O4/c1-8(24)7-26-23-17(25)16-14(10-5-21-6-12(19)15(10)27-16)22-13-3-2-9(20)4-11(13)18/h2-6,8,22,24H,7H2,1H3,(H,23,25)/t8-/m0/s1
InChIKeyZEZHPEIEEFTILY-QMMMGPOBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Ic1ccc(c(F)c1)Nc2c3c(oc2C(=O)NOCC(O)C)c(F)cnc3
OpenEye OEToolkits 1.7.6CC(CONC(=O)c1c(c2cncc(c2o1)F)Nc3ccc(cc3F)I)O
CACTVS 3.385C[CH](O)CONC(=O)c1oc2c(F)cncc2c1Nc3ccc(I)cc3F
OpenEye OEToolkits 1.7.6C[C@@H](CONC(=O)c1c(c2cncc(c2o1)F)Nc3ccc(cc3F)I)O
CACTVS 3.385C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc3ccc(I)cc3F
FormulaC17 H14 F2 I N3 O4
Name7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]-N-{[(2S)-2-hydroxypropyl]oxy}furo[3,2-c]pyridine-2-carboxamide
ChEMBLCHEMBL2087078
DrugBank
ZINCZINC000043207624
PDB chain4mne Chain D Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mne Structure of the BRAF-MEK Complex Reveals a Kinase Activity Independent Role for BRAF in MAPK Signaling.
Resolution2.8483 Å
Binding residue
(original residue number in PDB)		G80 K97 V127 I141 D208 F209 G210 V211 S212 L215 I216 M219
Binding residue
(residue number reindexed from 1)		G15 K32 V62 I76 D143 F144 G145 V146 S147 L150 I151 M154
Annotation score1
Binding affinityBindingDB: EC50=7.2nM,IC50=35nM
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 S194 N195 D208 D217 T226
Catalytic site (residue number reindexed from 1) D125 K127 S129 N130 D143 D152 T161
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:4mne, PDBe:4mne, PDBj:4mne
PDBsum4mne
PubMed25155755
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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