Ligand clusters for UniProt code Q02750

Ligand clusters for Q02750: Dual specificity mitogen-activated protein kinase kinase 1 from Homo sapiens

		Top 6 (of 11) ligand clusters Cluster 1. 53 ligand types 161 ligands Cluster 2. 2 ligand types 17 ligands Cluster 3. 2 ligand types 2 ligands Cluster 4. 2 ligand types 2 ligands Cluster 5. 2 ligand types 5 ligands Cluster 6. 2 ligand types 5 ligands
Representative protein: 3w8qA

Structures

PDB		Schematic diagram
3w8qA
3eqgA
3eqhA
3slsA
3eqfA
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Cluster 1 contains 53 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: ATP × 2 Adenosine-5'-Triphosphate PDB codes: 1s9j(A), 2p55(A).
_Mg		2. Metal: _MG × 33 PDB codes: 1s9j(A), 2p55(A), 3dv3(A), 3dy7(A), 3e8n(A), 3eqb(A), 3eqc(A), 3eqd(A), 3eqf(A), 3eqg(A), 3eqh(A), 3eqi(A), 3mbl(A), 3orn(A), 3os3(A), 3pp1(A), 3sls(A), 3v01(A), 3v04(A), 3vvh(A), 3wig(A), 4an2(A), 4an3(A), 4an9(A), 4anb(A), 4ark(A), 4lmn(A), 4mne(A), 4u7z(A), 4u80(A), 4u81(A), 5yt3(A), 6pp9(B).
		3. Ligand: EUI × 4 cobimetinib [3,4-Bis(fluoranyl)-2-[(2-Fluoranyl-4- Iodanyl-Phenyl)amino]phenyl]-[3-Oxidanyl-3-[(2s)- Piperidin-2-Yl]azetidin-1-Yl]methanone PDB codes: 4an2(A), 4lmn(A), 6v2z(B), 7m0v(B).
		4. Ligand: 3EW × 3 selumetinib 5-[(4-Bromo-2-Chlorophenyl)amino]-4-Fluoro-N-(2- Hydroxyethoxy)-1-Methyl-1h-Benzimidazole-6- Carboxamide PDB codes: 4u7z(A), 6v32(B), 7m0t(B).
		5. Ligand: QO7 × 2 binimetinib 5-[(4-Bromo-2-Fluorophenyl)amino]-4-Fluoro-N-(2- Hydroxyethoxy)-1-Methyl-1h-Benzimidazole-6- Carboxamide PDB codes: 6v2x(B), 7m0u(B).
		6. Ligand: QOM × 2 trametinib Trametinib PDB codes: 6v2y(B), 7m0y(B).
		7. Ligand: BBM × 1 5-Bromo-N-(2,3-Dihydroxypropoxy)-3,4-Difluoro-2-[(2- Fluoro-4-Iodophenyl)amino]benzamide PDB code: 1s9j(A).
		8. Ligand: MRA × 1 2-[(4-Ethynyl-2-Fluorophenyl)amino]-3,4-Difluoro-N-(2- Hydroxyethoxy)benzamide PDB code: 2p55(A).
		9. Ligand: ANP × 28 Phosphoaminophosphonic acid-Adenylate ester PDB codes: 3orn(A), 3sls(A), 3wig(A), 4lmn(A), 4u7z(A), 4u80(A), 4u81(A), 5yt3(A), 6pp9(B), 6v2v(B), 6v2w(B), 6v2x(B), 6v2y(B), 6v2z(B), 6v30(B), 6v32(B), 7b3m(A), 7b7r(A), 7b94(A), 7b9l(A), 7m0t(B), 7m0u(B), 7m0v(B), 7m0w(B), 7m0x(B), 7m0y(B), 7m0z(B).
		10. Ligand: ATP × 10 Adenosine-5'-Triphosphate PDB codes: 3dv3(A), 3dy7(A), 3e8n(A), 3eqb(A), 3os3(A), 3pp1(A), 3v01(A), 3v04(A), 3vvh(A), 4an3(A).
		11. Ligand: SO4 × 10 Sulfate ion PDB codes: 3orn(A), 6u2g(A), 6v2v(B), 6v2y(B), 7b3m(A), 7b7r(A), 7b94(A), 7b9l(A), 7m0x(B), 7m0y(B).
		12. Ligand: ADP × 6 Adenosine-5'-Diphosphate PDB codes: 3eqg(A), 3eqh(A), 3eqi(A), 3mbl(A), 4ark(A), 6nyb(B).
		13. Ligand: ACP × 5 Phosphomethylphosphonic acid adenylate ester PDB codes: 4an2(A), 4an9(A), 4anb(A), 4mne(A), 6u2g(A).
		14. Ligand: AGS × 5 Phosphothiophosphoric acid-Adenylate ester PDB codes: 3eqc(A), 3eqd(A), 3w8q(A), 6q0j(C), 6q0t(C).
		15. Ligand: 4BM × 4 N-{[(2r)-2,3-Dihydroxypropyl]oxy}-3,4-Difluoro-2-[(2- Fluoro-4-Iodophenyl)amino]benzamide PDB codes: 3eqg(A), 3vvh(A), 6v2v(B), 7m0x(B).
		16. Ligand: LCJ × 4 5-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy) imidazo[1,5-A]pyridine-6-Carboxamide PDB codes: 6nyb(B), 6pp9(B), 6q0j(C), 6q0t(C).
		17. Ligand: CHU × 3 N-(3-Fluoro-4-{[4-Methyl-2-Oxo-7-(Pyrimidin-2-Yloxy)- 2h-Chromen-3-Yl]methyl}pyridin-2-Yl)-N'- Methylsulfuric diamide PDB codes: 3wig(A), 6v31(B), 7m0z(B).
		18. Ligand: QOA × 2 N-[(2s)-2,3-Dihydroxypropyl]-3-[(2-Fluoro-4- Iodophenyl)amino]pyridine-4-Carboxamide PDB codes: 6v30(B), 7m0w(B).
_Na		19. Metal: _NA × 2 PDB codes: 3zls(A), 3zly(A).
		20. Ligand: 1CX × 1 (5s)-4,5-Difluoro-6-[(2-Fluoro-4-Iodophenyl)imino]-N- (2-Hydroxyethoxy)cyclohexa-1,3-Diene-1- Carboxamide PDB code: 3dy7(A).
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Cluster 2 contains 2 ligand types

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Ligand		Description
		1. Ligand: ANP × 16 Phosphoaminophosphonic acid-Adenylate ester PDB codes: 6pp9(B), 6v2v(B), 6v2w(B), 6v2x(B), 6v2y(B), 6v2z(B), 6v30(B), 6v31(B), 6v32(B), 7m0t(B), 7m0u(B), 7m0v(B), 7m0w(B), 7m0x(B), 7m0y(B), 7m0z(B).
		2. Ligand: ACP × 1 Phosphomethylphosphonic acid adenylate ester PDB code: 6u2g(A).

Cluster 3 contains 2 ligand types

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Ligand		Description
		1. Ligand: PG4 × 1 Tetraethylene glycol PDB code: 3wig(A).
		2. Ligand: PGE × 1 Triethylene glycol PDB code: 3orn(A).

Cluster 4 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 7b9l(A).
		2. Ligand: SO4 × 1 Sulfate ion PDB code: 3orn(A).

Cluster 5 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 4 glycerin Glycerol PDB codes: 3dv3(A), 6pp9(B), 6v2v(B), 7m0x(B).
		2. Ligand: ACT × 1 Acetate ion PDB code: 3pp1(A).

Cluster 6 contains 2 ligand types

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Ligand		Description
		1. Ligand: SO4 × 4 Sulfate ion PDB codes: 3orn(A), 6pp9(B), 6v2v(B), 7m0x(B).
_Cl		2. Metal: _CL × 1 PDB code: 3wig(A).