Ligand clusters for UniProt code O75460

Ligand clusters for O75460: Serine/threonine-protein kinase/endoribonuclease IRE1 from Homo sapiens

		Top 6 (of 17) ligand clusters Cluster 1. 16 ligand types 20 ligands Cluster 2. 1 ligand type 2 ligands Cluster 3. 2 ligand types 3 ligands Cluster 4. 1 ligand type 1 ligand Cluster 5. 2 ligand types 2 ligands Cluster 6. 1 ligand type 1 ligand
Representative protein: 6xdbA

Structures

PDB		Schematic diagram
6xdbA
6xddA
6w39A
6w3aA
6w3kA
		more ...

Cluster 1 contains 16 ligand types

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Ligand		Description
_Mg		1. Metal: _MG × 2 PDB codes: 3p23(A), 4yzd(A).
		2. Ligand: ADP × 2 Adenosine-5'-Diphosphate PDB codes: 3p23(A), 4yzd(A).
		3. Ligand: SJM × 2 ~{N}-[6-Methyl-5-[3-[2-[[(3~{s})-Piperidin-3- Yl]amino]pyrimidin-4-Yl]pyridin-2-Yl]oxy-Naphthalen- 1- Yl]but-2-Ynamide PDB codes: 6w3a(A),
		4. Ligand: SJV × 2 Methyl ~{n}-[6-Methyl-5-[3-[2-[[(3~{s})-Piperidin-3- Yl]amino]pyrimidin-4-Yl]pyridin-2-Yl]oxy- Naphthalen-1- Yl]carbamate PDB codes: 6w3e(A),
		5. Ligand: 3E4 × 1 N-{4-[(3-{2-[(Trans-4-Aminocyclohexyl)amino]pyrimidin- 4-Yl}pyridin-2-Yl)oxy]-3-Methylnaphthalen-1- Yl}-2- Chlorobenzenesulfonamide PDB code: 4u6r(A).
		6. Ligand: 4K7 × 1 (5r)-2-(3,4-Dichlorobenzyl)-N-(4-Methylbenzyl)-2,7- Diazaspiro[4.5]decane-7-Carboxamide PDB code: 4yz9(A).
		7. Ligand: 4L5 × 1 2-Methoxy-4-[6-(Propan-2-Ylamino)imidazo[1,2- B]pyridazin-3-Yl]benzamide PDB code: 4z7h(A).
		8. Ligand: GUK × 1 6-Chloranyl-3-(2~{h}-Indazol-5-Yl)-~{N}-Propan-2-Yl- Imidazo[1,2-B]pyridazin-8-Amine PDB code: 6hv0(A).
		9. Ligand: GXK × 1 6-Chloranyl-~{N}-(Cyclopropylmethyl)-3-(2~{h}-Indazol- 5-Yl)imidazo[1,2-B]pyridazin-8-Amine PDB code: 6hx1(A).
		10. Ligand: N8S × 1 4-Amino-N-(6-Chloro-2-Fluoro-3-{[(2-Fluorophenyl) sulfonyl]amino}phenyl)-6-(1,3-Dimethyl-1h- Pyrazol-4- Yl)quinazoline-8-Carboxamide PDB code: 6xdb(A).
		11. Ligand: N94 × 1 4-Amino-N-(6-Chloro-2-Fluoro-3-{[(Pyrrolidin-1-Yl) sulfonyl]amino}phenyl)quinazoline-8-Carboxamide PDB code: 6xdf(A).
		12. Ligand: N97 × 1 4-[(Trans-4-Aminocyclohexyl)amino]-N-(6-Chloro-3-{[(2, 5-Difluorophenyl)sulfonyl]amino}-2- Fluorophenyl) thieno[3,2-D]pyrimidine-7-Carboxamide PDB code: 6xdd(A).
		13. Ligand: QFV × 1 2-Chloro-N-(6-Methyl-5-{[3-(2-{[(3s)-Piperidin-3- Yl]amino}pyrimidin-4-Yl)pyridin-2- Yl]oxy}naphthalen-1- Yl)benzene-1-Sulfonamide PDB code: 6urc(A).
		14. Ligand: SJG × 1 Ethyl ~{n}-[6-Methyl-5-[3-[2-[[(3~{s})-Piperidin-3- Yl]amino]pyrimidin-4-Yl]pyridin-2-Yl]oxy- Naphthalen-1- Yl]carbamate PDB code: 6w39(A).
		15. Ligand: SJS × 1 4-[5-[2,6-Bis(fluoranyl)phenyl]-2~{h}-Pyrazolo[3,4- B]pyridin-3-Yl]-2-(4-Oxidanylpiperidin-1-Yl)- 1~{h}- Pyrimidin-6-One PDB code: 6w3k(A).
		16. Ligand: STU × 1 Staurosporine PDB code: 4yzc(A).

Cluster 2 contains 1 ligand type

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Ligand		Description
		1. Ligand: EPE × 2 4-(2-Hydroxyethyl)-1-Piperazine ethanesulfonic acid PDB codes: 4u6r(A), 6xdb(A).

Cluster 3 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 6urc(A).
		2. Ligand: SO4 × 2 Sulfate ion PDB codes: 3p23(A), 4u6r(A).

Cluster 4 contains 1 ligand type

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Ligand		Description
		1. Ligand: DTT × 1 2,3-Dihydroxy-1,4-Dithiobutane PDB code: 5hgi(A).

Cluster 5 contains 2 ligand types

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Ligand		Description
		1. Ligand: GOL × 1 glycerin Glycerol PDB code: 5hgi(A).
_Cs		2. Metal: _CS × 1 PDB code: 5hgi(A).

Cluster 6 contains 1 ligand type

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Ligand		Description
		1. Ligand: SO4 × 1 Sulfate ion PDB code: 4u6r(A).