Ligand clusters for UniProt code P56817

Ligand clusters for P56817: Beta-secretase 1 from Homo sapiens

		Top 6 (of 44) ligand clusters Cluster 1. 405 ligand types 537 ligands Cluster 2. 2 ligand types 2 ligands Cluster 3. 5 ligand types 9 ligands Cluster 4. 4 ligand types 4 ligands Cluster 5. 7 ligand types 26 ligands Cluster 6. 5 ligand types 41 ligands
Representative protein: 4jooA

Structures

PDB		Schematic diagram
4jooA
3udqA
3uqwA
3s7mA
4fm7A
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Cluster 1 contains 405 ligand types (of which only 20 are listed. Click for all)

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Ligand		Description
		1. Ligand: GOL × 50 glycerin Glycerol PDB codes: 2ohq(A), 2ohr(A), 2wf3(A), 3exo(A), 3ivi(A), 3msj(A), 3rsv(A), 3rtm(A), 3rtn(A), 3ru1(A), 3rvi(A), 3ufl(A), 3vv6(A), 3vv7(A), 3wb4(A), 3wb5(A), 4dh6(A), 4di2(A), 4dus(A), 4frj(A), 4frk(A), 4rcd(A), 4wtu(A), 4x2l(A), 4xkx(A), 4xxs(A), 5f01(A), 5i3x(A), 5ie1(A), 5qdc(A), 5qdd(A), 5t1w(A), 5ygx(A), 5ygy(A), 6bfe(A), 6c2i(A), 6dhc(A), 6jsg(A), 6pz4(A).
		2. Ligand: DMS × 10 dimethyl sulfoxide Dimethyl sulfoxide PDB codes: 3wb5(A), 4b1c(A), 4b77(A), 4l7h(A), 4wy6(A), 4x2l(A), 4xxs(A), 6jse(A), 6jt3(A).
		3. Ligand: URE × 9 urea Urea PDB codes: 3tpj(A), 3tpp(A), 3uqx(A), 4fco(A), 4fgx(A), 5v0n(A).
		4. Ligand: AEG × 1 hydroxyamphetamine 4-[(2r)-2-Aminopropyl]phenol PDB code: 3buf(A).
		5. Ligand: IPA × 1 isopropyl alcohol Isopropyl alcohol PDB code: 3dm6(A).
		6. Ligand: SO4 × 20 Sulfate ion PDB codes: 2ph8(A), 3exo(A), 3ivi(A), 3ixj(A), 3ohh(A), 3tpp(A), 3ufl(A), 3uqu(A), 3uqx(A), 4ke0(A), 5qcr(A), 5v0n(A), 6nw3(A), 6uvp(A), 6uvv(A), 6uvy(A), 6uwp(A),
		7. Ligand: ACT × 11 Acetate ion PDB codes: 4acu(A), 4acx(A), 4b00(A), 4b05(A), 4b0q(A), 4b1d(A), 4gmi(A), 4l7h(A), 4l7j(A), 5f01(A).
		8. Ligand: PEG × 7 Di(hydroxyethyl)ether PDB codes: 3udj(A), 3udk(A), 3udm(A), 3udn(A), 3udp(A), 3udr(A), 3udy(A).
		9. Ligand: PO4 × 4 Phosphate ion PDB codes: 2hiz(A), 2p83(A),
		10. Ligand: 5HA × 3 N-[(1s,2r)-1-Benzyl-3-(Cyclopropylamino)-2- Hydroxypropyl]-5-[Methyl(methylsulfonyl)amino]-N'- [(1r)-1-Phenylethyl]isophthalamide PDB codes: 2b8l(A), 3tpp(A), 3tpr(A).
		11. Ligand: EDO × 3 1,2-Ethanediol PDB codes: 3udh(A), 5t1u(A).
Iod		12. Metal: IOD × 3 PDB codes: 2ohs(A), 4dus(A), 5uyu(A).
_Na		13. Metal: _NA × 3 PDB codes: 4azy(A), 4x2l(A), 6jsg(A).
		14. Ligand: 0BI × 2 (4s)-4-[(1r)-1-Hydroxy-2-({1-[3-(1-Methylethyl) phenyl]cyclopropyl}amino)ethyl]-19-(Methoxymethyl)- 11- Oxa-3,16-Diazatricyclo[15.3.1.1~6,10~]docosa-1(21), 6(22),7,9,17,19-Hexaen-2-One PDB codes: 3k5c(A), 5qd7(A).
		15. Ligand: 0GT × 2 (3r,4s,5s)-3-[(3-Tert-Butylbenzyl)amino]-5-{[3-(2,2- Difluoroethyl)-1h-Indol-5- Yl]methyl}tetrahydro-2h- Thiopyran-4-Ol 1,1-Dioxide PDB codes: 3vg1(A), 4d83(A).
		16. Ligand: 5T5 × 2 [(1~{r},2~{r})-2-[(4~{s})-2-Azanyl-4-[4- [Bis(fluoranyl)methoxy]phenyl]-5~{h}-1,3-Oxazol-4- Yl]cyclopropyl]-(5-Chloranylpyridin-3-Yl)methanone PDB codes: 5ezx(A), 6dmi(A).
		17. Ligand: 66F × 2 N-{3-[(5r)-3-Amino-2,5-Dimethyl-1,1-Dioxido-5,6- Dihydro-2h-1,2,4-Thiadiazin-5-Yl]-4-Fluorophenyl}- 5- Fluoropyridine-2-Carboxamide PDB codes: 5hu1(A), 7d2v(A).
		18. Ligand: 842 × 2 N-[(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-({1-[3- (1h-Pyrazol-1- Yl)phenyl]cyclohexyl}amino) propyl]acetamide PDB codes: 3n4l(A), 4i0j(A).
		19. Ligand: 957 × 2 N-[(1s,2r)-1-(3,5-Difluorobenzyl)-3-({1-[4-(2,2- Dimethylpropyl)thiophen-2-Yl]cyclopropyl}amino)-2- Hydroxypropyl]acetamide PDB codes: 3nsh(A), 4i0i(A).
		20. Ligand: AFJ × 2 (2r,4s,5s)-N-Butyl-4-Hydroxy-2,7-Dimethyl-5-{[N-(4- Methylpentanoyl)-L-Methionyl]amino}octanamide PDB codes: 3duy(A), 5qcq(A).
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Cluster 2 contains 2 ligand types

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Ligand		Description
		1. Ligand: 038 × 1 3-[[(2s)-2-[[[(2s)-2-[[(2s)-2-[[(2s)-2-Azanyl-3-(1h-1, 2,3,4-Tetrazol-5- Ylcarbonylamino)propanoyl]amino]-3- Methyl-Butanoyl]amino]-4-Methyl- Pentanoyl]amino]methyl]-2- Hydroxy-4-Phenyl- Butanoyl]amino]benzoic acid PDB code: 3kyr(A).
		2. Ligand: LPD × 1 L-Prolinamide PDB code: 4gid(A).

Cluster 3 contains 5 ligand types

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Ligand		Description
		1. Ligand: URE × 1 urea Urea PDB code: 3tpp(A).
		2. Ligand: SO4 × 4 Sulfate ion PDB codes: 3tpj(A), 3uqw(A), 4fco(A), 4fgx(A).
		3. Ligand: ACT × 2 Acetate ion PDB codes: 4b00(A), 4b05(A).
		4. Ligand: CM8 × 1 N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl) benzyl]amino}propyl]-3-(1,1-Dioxido-1,2- Thiazinan-2- Yl)-5-(Ethylamino)benzamide PDB code: 2vnm(A).
_Cl		5. Metal: _CL × 1 PDB code: 3tpp(A).

Cluster 4 contains 4 ligand types

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Ligand		Description
		1. Ligand: DMS × 1 dimethyl sulfoxide Dimethyl sulfoxide PDB code: 6jsf(A).
		2. Ligand: GOL × 1 glycerin Glycerol PDB code: 3msj(A).
		3. Ligand: URE × 1 urea Urea PDB code: 3tpp(A).
		4. Ligand: C44 × 1 N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(1s)-1,2,3,4- Tetrahydronaphthalen-1-Ylamino]propyl}-3-(1,1- Dioxido- 1,2-Thiazinan-2-Yl)-5-(Ethylamino)benzamide PDB code: 2vij(A).

Cluster 5 contains 7 ligand types

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Ligand		Description
		1. Ligand: DMS × 2 dimethyl sulfoxide Dimethyl sulfoxide PDB codes: 4xxs(A), 5f01(A).
		2. Ligand: GOL × 1 glycerin Glycerol PDB code: 3msj(A).
		3. Ligand: URE × 1 urea Urea PDB code: 6dhc(A).
		4. Ligand: EDO × 8 1,2-Ethanediol PDB codes: 3udh(A), 3udj(A), 3udk(A), 3udm(A), 3udn(A), 3udp(A), 3udr(A), 3udy(A).
		5. Ligand: TLA × 8 L(+)-Tartaric acid PDB codes: 4h3f(A), 4h3g(A), 4h3i(A), 4h3j(A), 4ha5(A), 4r92(A), 4r93(A), 4r95(A).
		6. Ligand: TAR × 5 D(-)-Tartaric acid PDB codes: 2qmd(A), 3cid(A), 3l5b(A), 3l5d(A), 3l5e(A).
Iod		7. Metal: IOD × 1 PDB code: 2ohu(A).

Cluster 6 contains 5 ligand types

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Ligand		Description
_Zn		1. Metal: _ZN × 3 PDB codes: 4i0z(A), 4i10(A), 4i12(A).
		2. Ligand: GOL × 1 glycerin Glycerol PDB code: 3wb4(A).
		3. Ligand: URE × 1 urea Urea PDB code: 3tpp(A).
		4. Ligand: TLA × 23 L(+)-Tartaric acid PDB codes: 3kn0(A), 3lnk(A), 3lpi(A), 3lpj(A), 3lpk(A), 4dju(A), 4djv(A), 4djw(A), 4djx(A), 4djy(A), 4fs4(A), 4h3f(A), 4h3g(A), 4h3i(A), 4h3j(A), 4ha5(A), 4r91(A), 4r93(A), 4r95(A), 5hd0(A), 5hdu(A), 5he5(A), 5hu0(A).
		5. Ligand: TAR × 13 D(-)-Tartaric acid PDB codes: 2qmd(A), 2qmf(A), 2qmg(A), 2qp8(A), 3cib(A), 3cic(A), 3cid(A), 3l59(A), 3l5b(A), 3l5c(A), 3l5d(A), 3l5e(A), 3l5f(A).