Structure of PDB 3sls Chain A Binding Site BS03

Receptor Information
>3sls Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTLQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSG
LVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISI
CMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDV
KPSNILVNSRGEIKLCDFGVSGQLIFVGTRSYMSPERLQGTHYSVQSDIW
SMGLSLVEMAVGRYPIGAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKC
LIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQ
Ligand information
Ligand ID77D
InChIInChI=1S/C22H26FIN4O2S/c1-22(2)9-14-17(19(29)27-13-4-3-7-25-10-13)21(31-18(14)20(30)26-11-22)28-16-6-5-12(24)8-15(16)23/h5-6,8,13,25,28H,3-4,7,9-11H2,1-2H3,(H,26,30)(H,27,29)/t13-/m1/s1
InChIKeyYSSBOOQPHTZACI-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[CH]4CCCNC4)c2C1
ACDLabs 12.01Ic1ccc(c(F)c1)Nc2sc4C(=O)NCC(Cc4c2C(=O)NC3CCCNC3)(C)C
OpenEye OEToolkits 1.7.2CC1(Cc2c(c(sc2C(=O)NC1)Nc3ccc(cc3F)I)C(=O)NC4CCCNC4)C
OpenEye OEToolkits 1.7.2CC1(Cc2c(c(sc2C(=O)NC1)Nc3ccc(cc3F)I)C(=O)N[C@@H]4CCCNC4)C
CACTVS 3.370CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]4CCCNC4)c2C1
FormulaC22 H26 F I N4 O2 S
Name2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide
ChEMBLCHEMBL1933936
DrugBank
ZINCZINC000073224455
PDB chain3sls Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sls Engineering human MEK-1 for structural studies: A case study of combinatorial domain hunting.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K97 I99 L115 V127 I141 M143 D208 F209 V211 S212
Binding residue
(residue number reindexed from 1)		K56 I58 L74 V86 I100 M102 D167 F168 V170 S171
Annotation score1
Binding affinityBindingDB: IC50=22nM
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 S194 N195 D208 T226
Catalytic site (residue number reindexed from 1) D149 K151 S153 N154 D167 T179
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:3sls, PDBe:3sls, PDBj:3sls
PDBsum3sls
PubMed22245778
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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