Structure of PDB 3orn Chain A

Receptor sequence
>3ornA (length=280) Species: 9606 (Homo sapiens) [Search protein sequence]
MELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQ
IIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGR
IPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFG
VSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGR
YPIPPPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERA
DLKQLMVHAFIKRSDAEEVDFAGWLCSTIG
3D structure
PDB3orn Design and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent.
ChainA
Resolution2.8 Å
3D
structure
Catalytic site residues are labeled in the structure
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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.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 ANP A G75 G77 N78 V82 A95 K97 M143 M146 S150 Q153 K192 S194 L197 G15 G17 N18 V22 A35 K37 M83 M86 S90 Q93 K132 S134 L137
BS02 MG A N195 D208 N135 D148
BS03 3OR A G80 K97 L118 V127 I141 R189 D208 F209 G210 V211 L215 I216 N221 G20 K37 L58 V67 I81 R129 D148 F149 G150 V151 L155 I156 N161 PDBbind-CN: -logKd/Ki=9.62,Kd=0.24nM
BindingDB: IC50=8.8nM,Kd=0.24nM
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3orn, PDBe:3orn, PDBj:3orn
PDBsum3orn
PubMed21316218
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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