4AN3: PDB entry 4AN3

Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. Determined by X-ray diffraction at 2.1 Å resolution. Released 19 Dec 2012.

Method: X-ray diffraction
Resolution: 2.1 Å
Organism: HOMO SAPIENS
Chains: 1
Atoms: 2,337
Mol. weight: 34.63 kDa
Ligands: 5Y0, ATP, MG
Released: 19 Dec 2012

Explore 4AN3 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4AN3 contains 18 α-helices and 9 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 18 helices, 9 β-strands

Element	Residues	Length	Sheet
α-helix	65-67	3
β-strand	68-77	10	1
β-strand	80-87	8	1
β-strand	92-100	9	1
α-helix	105-114	10
α-helix	115-120	6
β-strand	126	1	2
β-strand	129-135	7	1
β-strand	138-144	7	1
β-strand	150	1	2
α-helix	151-158	8
α-helix	163-179	17
α-helix	180-184	5
α-helix	193-195	3
β-strand	196-198	3	2
β-strand	204-206	3	2
α-helix	213-220	8
α-helix	227-229	3
α-helix	232-235	4
α-helix	238-240	3
α-helix	242-258	17
α-helix	310-319	10
α-helix	321-323	3
α-helix	332-341	10
α-helix	352-356	5
α-helix	359-366	8
α-helix	371-378	8

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Dual specificity mitogen-activated protein kinase kinase 1	A	protein	301	HOMO SAPIENS	Q02750 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>4AN3_1 DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (chains A)
MALGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQV
LHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGL
TYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANEFVGTRSYMSPERLQG
THYSVQSDIWSMGLSLVEMAVGRYPRPPMAIFELLDYIVNEPPPKLPSAVFSLEFQDFVN
KCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGEGHHHHH
H

Ligands and cofactors

ID	Name	Formula	Copies
5Y0	N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-…	C16 H14 F3 I N2 O4	1
ATP	Adenosine-5'-triphosphate	C10 H16 N5 O13 P3	1
MG	Magnesium ion	Mg	1

Primary citation

Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973). Rice, K.D., Aay, N., Anand, N.K. et al. ACS Med Chem Lett (2012) 3:416. DOI 10.1021/ML300049D · PubMed

Other PDB entries of the same protein (UniProt Q02750 (AlphaFold model), which also has an AlphaFold model), best resolution first:

7B7R 1.7 Å, MEK1 in complex with compound 4
7B9L 1.7 Å, MEK1 in complex with compound 23
3EQC 1.8 Å, X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a…
3EQI 1.9 Å, X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a…
3EQH 2.0 Å, X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a…
3VVH 2.0 Å, X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in complex…
7B94 2.0 Å, MEK1 in complex with compound 6
7F2X 2.01 Å, Crystal structure of MEK1 C121S mutant
9AXX 2.07 Å, Crystal structure of BRAF/MEK1 complex with NST-628 and an active RAF dimer
3EQD 2.1 Å, X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a…
7XLP 2.1 Å, MEK1 bound to DS03090629
7XNC 2.1 Å, MEK1 bound to DS94070624

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