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Ligand clusters for UniProt code P11838

Ligand clusters for P11838: Endothiapepsin from Cryphonectria parasitica

Top 6 (of 29) ligand clusters


Cluster 1. 198 ligand types 551 ligands		Cluster 2. 10 ligand types 240 ligands		Cluster 3. 9 ligand types 171 ligands		Cluster 4. 7 ligand types 27 ligands		Cluster 5. 6 ligand types 8 ligands		Cluster 6. 7 ligand types 146 ligands

Representative protein: 1e5oE

Structures

PDB		Schematic diagram

1e5oE
1e81E
5dq4A
4y37A
5qb6A
		more ...

Cluster 1 contains 198 ligand types (of which only 20 are listed. Click for all)

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Ligand

Description

1. Ligand: DMS × 142

dimethyl sulfoxide

Dimethyl sulfoxide

PDB codes: 3pbz(A), 3pcw(A), 3pcz(A), 3pi0(A), 3prs(A), 3psy(A), 3q6y(A), 3t6i(A), 3t7q(A), 3wz7(A), 3wz8(A), 4kup(A), 4l6b(A), 4lbt(A), 4lhh(A), 4y38(A), 4y39(A), 4y3a(A), 4y3d(A), 4y3f(A), 4y3j(A), 4y3l(A), 4y3q(A), 4y3r(A), 4y3t(A), 4y3x(A), 4y3y(A), 4y45(A), 4y48(A), 4y4d(A), 4y4g(A), 4y4j(A), 4y4t(A), 4y4w(A), 4y50(A), 4y56(A), 4y58(A), 4y5a(A), 4y5b(A), 4y5g(A), 4y5k(A), 4y5m(A), 4yck(A), 4yd3(A), 4yd4(A), 4yd5(A), 4ze6(A), 4zea(A), 5dr0(A), 5dr1(A), 5dr4(A), 5hct(A), 5is4(A), 5isj(A), 5isk(A), 5lwr(A), 5lws(A), 5mb5(A), 5og7(A), 5oje(A), 5qb6(A), 5qb7(A), 5qba(A), 5qbk(A), 5qbm(A), 5qbp(A), 5qbr(A), 5qbs(A), 5qbt(A), 5rbo(A), 5rbp(A), 5rbq(A), 5rbr(A), 5rbs(A), 5rbt(A), 5rbu(A), 5rbv(A), 5rbw(A), 5rbx(A), 5rby(A), 5rbz(A), 5rc0(A), 5rc1(A), 5rc2(A), 5rc3(A), 5rc4(A), 5rc5(A), 5rc6(A), 5rc7(A), 5rc8(A), 5rc9(A), 5rca(A), 5rcb(A), 5rcc(A), 5rcd(A), 5rce(A), 5rcf(A), 5rcg(A), 6ron(A),

2. Ligand: GOL × 10

glycerin

Glycerol

PDB codes: 2v00(A), 3lzy(A), 4y3l(A), 4y4x(A), 4y5a(A), 4yd3(A), 4yd6(A), 5lwr(A), 5lws(A), 5qbt(A).

3. Ligand: CFF × 1

caffeine

Caffeine

PDB code: 4y4d(A).

4. Ligand: RIT × 1

ritonavir

Ritonavir

PDB code: 3prs(A).

5. Ligand: ROC × 1

saquinavir

(2s)-N-[(2s,3r)-4-[(2s,3s,4as,8as)-3-(Tert- Butylcarbamoyl)-3,4,4a,5,6,7,8,8a-Octahydro-1h-
Isoquinolin-2-Yl]-3-Hydroxy-1-Phenyl-Butan-2-Yl]-2- (Quinolin-2-Ylcarbonylamino)butanediamide

PDB code: 3pww(A).

6. Ligand: PG4 × 66

Tetraethylene glycol

PDB codes: 3psy(A), 3wz6(A), 4y58(A), 4y5l(A), 4yd4(A), 4yd7(A), 5dr4(A), 5hco(A), 5hct(A), 5is4(A), 5isj(A), 5isk(A), 5rbo(A), 5rbp(A), 5rbq(A), 5rbr(A), 5rbs(A), 5rbt(A), 5rbu(A), 5rbv(A), 5rbw(A), 5rbx(A), 5rby(A), 5rbz(A), 5rc0(A), 5rc1(A), 5rc2(A), 5rc3(A), 5rc4(A), 5rc5(A), 5rc6(A), 5rc7(A), 5rc8(A), 5rc9(A), 5rca(A), 5rcb(A), 5rcd(A), 5rce(A), 5rcf(A), 5rcg(A), 5rci(A), 5rcj(A), 5rck(A), 5rcn(A), 5rco(A), 5rcp(A), 5rcr(A), 5rct(A), 5rcu(A), 5rcw(A), 5rcy(A), 5rd0(A), 5rd1(A), 5rd3(A), 5rd5(A), 5rd6(A), 5rd8(A), 5rdb(A), 5rdc(A), 5rdd(A), 5rdf(A), 5rdj(A), 5rdk(A), 5rdl(A), 5rdn(A), 5re3(A).

7. Ligand: SO4 × 18

Sulfate ion

PDB codes: 1ent(E), 1epm(E), 1epn(E), 1epp(E), 1epq(E), 1gvt(A), 1gvv(A), 1gvw(A), 1oew(A), 1oex(A), 2er7(E), 2jji(A), 2jjj(A), 3urj(A), 3url(A), 4er2(E), 4lp9(A).

8. Ligand: ACT × 14

Acetate ion

PDB codes: 2v00(A), 3t7q(A), 3t7x(A), 4y3t(A), 4y45(A), 4y57(A), 4y5a(A), 4yd3(A), 4yd6(A), 5dr0(A), 5r25(A), 5rbr(A).

9. Ligand: EDO × 11

1,2-Ethanediol

PDB codes: 4y36(A), 4y39(A), 4y3z(A), 4y4w(A), 4y4x(A), 4y54(A), 4y56(A), 4y5a(A), 4ze6(A), 5qbl(A).

10. Ligand: PGE × 9

Triethylene glycol

PDB codes: 3t7p(A), 4y36(A), 4y3m(A), 4y3q(A), 4y4b(A), 4y4e(A), 4y4u(A), 4y50(A), 4yd6(A).

11. Ligand: PEG × 7

Di(hydroxyethyl)ether

PDB codes: 3wz6(A), 4y3m(A), 4y4t(A), 4y4w(A), 4yct(A), 4ycy(A), 4yd6(A).

12. Ligand: 1TZ × 6

(2s)-2-Azanyl-3-(3h-Indol-3-Yl)-N-[(E)-(2,4,6- Trimethylphenyl)methylideneamino]propanamide

PDB codes: 4kup(A), 4lbt(A), 4lhh(A).

13. Ligand: 0QS × 5

N~2~-[(2r)-2-Benzyl-3-(Tert-Butylsulfonyl)propanoyl]-N- {(1r)-1-(Cyclohexylmethyl)-3,3-Difluoro-
2,2-Dihydroxy- 4-[(2-Morpholin-4-Ylethyl)amino]-4-Oxobutyl}-3-(1h- Imidazol-3-Ium-4-Yl)-L-
Alaninamide

PDB codes: 1epr(E), 1od1(A), 2jji(A), 2jjj(A), 2vs2(A).

14. Ligand: 1PE × 5

Pentaethylene glycol

PDB codes: 3prs(A), 3psy(A), 3q6y(A), 4yd3(A), 5dpz(A).

15. Ligand: F91 × 5

N-(Pyridin-4-Ylmethyl)-2,3-Dihydro-1,4-Benzodioxin-6- Amine

PDB codes: 3pi0(A), 4y45(A), 5mb0(A),

16. Ligand: RE4 × 5

6-Methyl-N~4~-[(Pyridin-3-Yl)methyl]pyrimidine-2,4- Diamine

PDB codes: 5r2c(A), 5rce(A),

17. Ligand: 47K × 4

2-(4-Methylpiperidin-1-Yl)-N-[3-(Propan-2-Yl)-1,2- Oxazol-5-Yl]acetamide

PDB codes: 4y4c(A), 5j25(A),

18. Ligand: RD4 × 4

3-Ethoxybenzene-1-Carboximidamide

PDB codes: 5r27(A), 5rc9(A),

19. Ligand: RDV × 4

3-Cyclopentyl-1-(Piperazin-1-Yl)propan-1-One

PDB codes: 5r2a(A), 5rcc(A),

20. Ligand: REG × 4

1-Cyclopentyl-3-[[(2~{s})-Oxolan-2-Yl]methyl]urea

PDB codes: 5r2d(A), 5rcg(A),

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Cluster 2 contains 10 ligand types

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Ligand

Description

1. Ligand: GOL × 202

glycerin

Glycerol

PDB codes: 2v00(A), 3lzy(A), 3pb5(A), 3pbd(A), 3pbz(A), 3pcw(A), 3pgi(A), 3pi0(A), 3pld(A), 3pll(A), 3pm4(A), 3pmy(A), 3prs(A), 3psy(A), 3pww(A), 3q6y(A), 3t6i(A), 3t7p(A), 3t7q(A), 3t7x(A), 4kup(A), 4l6b(A), 4lap(A), 4lbt(A), 4lhh(A), 4lp9(A), 4y35(A), 4y36(A), 4y37(A), 4y38(A), 4y39(A), 4y3a(A), 4y3d(A), 4y3e(A), 4y3f(A), 4y3g(A), 4y3h(A), 4y3j(A), 4y3l(A), 4y3m(A), 4y3n(A), 4y3p(A), 4y3q(A), 4y3r(A), 4y3s(A), 4y3t(A), 4y3w(A), 4y3x(A), 4y3y(A), 4y3z(A), 4y41(A), 4y43(A), 4y44(A), 4y45(A), 4y47(A), 4y48(A), 4y4a(A), 4y4b(A), 4y4c(A), 4y4d(A), 4y4e(A), 4y4g(A), 4y4j(A), 4y4t(A), 4y4u(A), 4y4w(A), 4y4x(A), 4y4z(A), 4y50(A), 4y51(A), 4y53(A), 4y54(A), 4y56(A), 4y57(A), 4y5a(A), 4y5b(A), 4y5c(A), 4y5e(A), 4y5g(A), 4y5k(A), 4y5l(A), 4y5m(A), 4y5n(A), 4y5p(A), 4yck(A), 4yct(A), 4ycy(A), 4yd3(A), 4yd4(A), 4yd5(A), 4yd6(A), 4yd7(A), 4ze6(A), 4zea(A), 5dpz(A), 5dq1(A), 5dq2(A), 5dq4(A), 5dq5(A), 5dr0(A), 5dr1(A), 5dr3(A), 5dr4(A), 5dr7(A), 5dr8(A), 5hct(A), 5is4(A), 5isj(A), 5j25(A), 5lwr(A), 5lws(A), 5lwt(A), 5lwu(A), 5mb0(A), 5mb3(A), 5mb5(A), 5mb6(A), 5mb7(A), 5qb5(A), 5qb6(A), 5qb7(A), 5qb8(A), 5qb9(A), 5qba(A), 5qbb(A), 5qbc(A), 5qbd(A), 5qbe(A), 5qbf(A), 5qbg(A), 5qbh(A), 5qbi(A), 5qbj(A), 5qbn(A), 5qbo(A), 5qbt(A), 5rbq(A), 5rbr(A), 5rbs(A), 5rbt(A), 5rbv(A), 5rbw(A), 5rbx(A), 5rby(A), 5rbz(A), 5rc0(A), 5rc1(A), 5rc2(A), 5rc3(A), 5rc4(A), 5rc5(A), 5rc6(A), 5rc7(A), 5rc8(A), 5rc9(A), 5rca(A), 5rcb(A), 5rcc(A), 5rcd(A), 5rce(A), 5rcf(A), 5rcg(A), 5rci(A), 5rcj(A), 5rck(A), 5rcn(A), 5rco(A), 5rcp(A), 5rcr(A), 5rct(A), 5rcu(A), 5rcw(A), 5rcy(A), 5rd0(A), 5rd1(A), 5rd3(A), 5rd5(A), 5rd6(A), 5rd8(A), 5rdb(A), 5rdc(A), 5rdd(A), 5rdf(A), 5rdj(A), 5rdk(A), 5rdl(A), 5rdn(A), 5re3(A), 6ron(A), 6rsv(A), 6scv(A).

2. Ligand: DMS × 13

dimethyl sulfoxide

Dimethyl sulfoxide

PDB codes: 4kup(A), 4lap(A), 4lhh(A), 4y3t(A), 4y4x(A), 4y56(A), 4y5p(A), 4ze6(A), 5qba(A), 5qbg(A), 5qbl(A), 5qbo(A).

3. Ligand: ACT × 17

Acetate ion

PDB codes: 4y3j(A), 4y3l(A), 4y5b(A), 4yd5(A), 5dr0(A), 5dr3(A), 5dr4(A), 5hco(A), 5is4(A), 5isj(A), 5lws(A), 5lwt(A), 5lwu(A), 5qba(A), 5qbp(A), 5qbr(A), 5qbs(A).

4. Ligand: PEG × 2

Di(hydroxyethyl)ether

PDB codes: 3wz6(A), 5qbt(A).

5. Ligand: D97 × 1

(1s,2s,3s,4r,5r)-4-(Morpholin-4-Yl)-2-[(Quinolin-3- Ylmethyl)amino]-6,8-Dioxabicyclo[3.2.1]octan-3-
Ol

PDB code: 5qbk(A).

6. Ligand: EDO × 1

1,2-Ethanediol

PDB code: 5lwr(A).

7. Ligand: PG6 × 1

1-(2-Methoxy-Ethoxy)-2-{2-[2-(2-Methoxy-Ethoxy]- Ethoxy}-Ethane

PDB code: 3wz6(A).

8. Ligand: RA7 × 1

[2-(Morpholin-4-Yl)-1,3-Thiazol-5-Yl]methanol

PDB code: 5r22(A).

9. Ligand: SO4 × 1

Sulfate ion

PDB code: 4y4w(A).

10. Ligand: T9G × 1

2-[(1r)-1-Aminopropyl]phenol

PDB code: 5r1u(A).

Cluster 3 contains 9 ligand types

Selection shortcuts: select all/none invert selection.

Ligand

Description

1. Ligand: DMS × 7

dimethyl sulfoxide

Dimethyl sulfoxide

PDB codes: 4kup(A), 4y3t(A), 5mb0(A), 5qb6(A), 5qb7(A), 5qbb(A), 5qbd(A).

2. Ligand: GOL × 7

glycerin

Glycerol

PDB codes: 1oew(A), 1oex(A), 4y3x(A), 5qbl(A), 5qbm(A), 5qbq(A), 5qbr(A).

3. Ligand: ACT × 147

Acetate ion

PDB codes: 3wz6(A), 4kup(A), 4lhh(A), 4y35(A), 4y37(A), 4y38(A), 4y39(A), 4y3a(A), 4y3d(A), 4y3e(A), 4y3f(A), 4y3h(A), 4y3j(A), 4y3l(A), 4y3m(A), 4y3n(A), 4y3q(A), 4y3r(A), 4y3s(A), 4y3t(A), 4y3x(A), 4y3y(A), 4y3z(A), 4y41(A), 4y44(A), 4y45(A), 4y47(A), 4y48(A), 4y4a(A), 4y4b(A), 4y4c(A), 4y4d(A), 4y4e(A), 4y4g(A), 4y4j(A), 4y4t(A), 4y4w(A), 4y4z(A), 4y50(A), 4y54(A), 4y58(A), 4y5a(A), 4y5b(A), 4y5c(A), 4y5e(A), 4y5g(A), 4y5k(A), 4y5l(A), 4y5n(A), 4y5p(A), 4yck(A), 4yct(A), 4yd3(A), 4yd5(A), 4yd6(A), 4yd7(A), 4ze6(A), 4zea(A), 5dpz(A), 5dq5(A), 5dr0(A), 5dr1(A), 5dr3(A), 5dr4(A), 5dr7(A), 5dr8(A), 5hco(A), 5hct(A), 5is4(A), 5isj(A), 5isk(A), 5j25(A), 5lwr(A), 5lws(A), 5lwt(A), 5lwu(A), 5mb3(A), 5mb5(A), 5qb5(A), 5qb8(A), 5qb9(A), 5qba(A), 5qbc(A), 5qbe(A), 5qbf(A), 5qbh(A), 5qbi(A), 5qbj(A), 5qbn(A), 5qbo(A), 5qbp(A), 5qbs(A), 5qbt(A), 5rbo(A), 5rbp(A), 5rbq(A), 5rbr(A), 5rbs(A), 5rbt(A), 5rbu(A), 5rbv(A), 5rbx(A), 5rby(A), 5rbz(A), 5rc0(A), 5rc1(A), 5rc3(A), 5rc4(A), 5rc5(A), 5rc6(A), 5rc7(A), 5rc8(A), 5rc9(A), 5rca(A), 5rcb(A), 5rcc(A), 5rcd(A), 5rce(A), 5rcf(A), 5rcg(A), 5rci(A), 5rcj(A), 5rck(A), 5rcn(A), 5rco(A), 5rcp(A), 5rcr(A), 5rct(A), 5rcu(A), 5rcw(A), 5rcy(A), 5rd0(A), 5rd1(A), 5rd3(A), 5rd5(A), 5rd6(A), 5rd8(A), 5rdb(A), 5rdc(A), 5rdd(A), 5rdf(A), 5rdj(A), 5rdk(A), 5rdl(A), 5rdn(A), 5re3(A).

4. Ligand: EDO × 3

1,2-Ethanediol

PDB codes: 4y3a(A), 5qbl(A), 5qbt(A).

5. Ligand: 46P × 2

4-Methyl-5-(1-Methyl-1h-Imidazol-2-Yl)-1,3-Thiazol-2- Amine

PDB codes: 4y3x(A), 5mb5(A).

6. Ligand: RE4 × 2

6-Methyl-N~4~-[(Pyridin-3-Yl)methyl]pyrimidine-2,4- Diamine

PDB codes: 5r2c(A), 5rce(A).

7. Ligand: 4AY × 1

4-(Bromomethyl)benzoic acid

PDB code: 4yd4(A).

8. Ligand: BAM × 1

Benzamidine

PDB code: 3pcz(A).

9. Ligand: RD4 × 1

3-Ethoxybenzene-1-Carboximidamide

PDB code: 5rc9(A).

Cluster 4 contains 7 ligand types

Selection shortcuts: select all/none invert selection.

Ligand

Description

1. Ligand: GOL × 14

glycerin

Glycerol

PDB codes: 3pi0(A), 4lp9(A), 4y3a(A), 4y3l(A), 4y3x(A), 4y4w(A), 4yd5(A), 5qba(A), 5rbp(A), 5rbx(A), 5rby(A), 5rcd(A), 5rcf(A).

2. Ligand: SO4 × 5

Sulfate ion

PDB codes: 1od1(A), 1oew(A), 1oex(A), 3t6i(A), 4lp9(A).

3. Ligand: R8Y × 2

N-Ethyl-N-(Thiophene-2-Carbonyl)-Beta-Alanine

PDB codes: 5r1w(A), 5rc2(A).

4. Ligand: RDM × 2

(2r)-2-(Acetylamino)-4-Phenylbutanoic acid

PDB codes: 5r29(A), 5rcb(A).

5. Ligand: RDY × 2

N-[(Benzyloxy)carbonyl]-N-Methyl-L-Alanine

PDB codes: 5r2b(A), 5rcd(A).

6. Ligand: EDO × 1

1,2-Ethanediol

PDB code: 5lwr(A).

_Br

7. Metal: _BR × 1

PDB code: 4yd4(A).

Cluster 5 contains 6 ligand types

Selection shortcuts: select all/none invert selection.

Ligand

Description

1. Ligand: DMS × 3

dimethyl sulfoxide

Dimethyl sulfoxide

PDB codes: 3t7p(A), 4y58(A), 5lwt(A).

2. Ligand: GOL × 1

glycerin

Glycerol

PDB code: 4y3h(A).

3. Ligand: D8D × 1

1-[(1r)-1-Cyclohexyl-2-(Methylamino)-2-Oxoethyl]-L- Proline

PDB code: 5qbe(A).

4. Ligand: PEG × 1

Di(hydroxyethyl)ether

PDB code: 3wz8(A).

5. Ligand: R8V × 1

(3s)-3-Hydroxy-2-Methyl-2,3-Dihydro-1h-Isoindol-1-One

PDB code: 5rbs(A).

6. Ligand: SO4 × 1

Sulfate ion

PDB code: 2jjj(A).

Cluster 6 contains 7 ligand types

Selection shortcuts: select all/none invert selection.

Ligand

Description

1. Ligand: GOL × 62

glycerin

Glycerol

PDB codes: 2v00(A), 3pcw(A), 4y3h(A), 4y3t(A), 4y5a(A), 4y5l(A), 4y5m(A), 4zea(A), 5oje(A), 5rbp(A), 5rbq(A), 5rbr(A), 5rbs(A), 5rbx(A), 5rbz(A), 5rc1(A), 5rc3(A), 5rc4(A), 5rc5(A), 5rc6(A), 5rc7(A), 5rc8(A), 5rc9(A), 5rca(A), 5rcb(A), 5rcc(A), 5rcd(A), 5rcf(A), 5rcg(A), 5rci(A), 5rcj(A), 5rck(A), 5rcn(A), 5rco(A), 5rcp(A), 5rcr(A), 5rct(A), 5rcu(A), 5rcw(A), 5rcy(A), 5rd0(A), 5rd1(A), 5rd3(A), 5rd5(A), 5rd6(A), 5rd8(A), 5rdb(A), 5rdc(A), 5rdd(A), 5rdf(A), 5rdj(A), 5rdk(A), 5rdl(A), 5rdn(A), 5re3(A).

2. Ligand: DMS × 27

dimethyl sulfoxide

Dimethyl sulfoxide

PDB codes: 3t6i(A), 3t7q(A), 4kup(A), 4lhh(A), 4y35(A), 4y39(A), 4y3e(A), 4y3j(A), 4y3t(A), 4y4w(A), 4y50(A), 4y58(A), 4y5e(A), 5dr0(A), 5dr1(A), 5dr4(A), 5isk(A), 5lwr(A), 5lws(A), 5lwt(A), 5lwu(A), 5mb0(A), 5qbt(A), 5rbu(A).

3. Ligand: ACT × 37

Acetate ion

PDB codes: 3wz6(A), 4y38(A), 4y3d(A), 4y3h(A), 4y3m(A), 4y3q(A), 4y41(A), 4y4z(A), 4y58(A), 4y5l(A), 5isk(A), 5rci(A), 5rcj(A), 5rck(A), 5rcn(A), 5rco(A), 5rcp(A), 5rcr(A), 5rct(A), 5rcu(A), 5rcw(A), 5rcy(A), 5rd0(A), 5rd1(A), 5rd3(A), 5rd5(A), 5rd6(A), 5rd8(A), 5rdb(A), 5rdc(A), 5rdd(A), 5rdf(A), 5rdj(A), 5rdk(A), 5rdl(A), 5rdn(A), 5re3(A).

4. Ligand: PEG × 17

Di(hydroxyethyl)ether

PDB codes: 4y5l(A), 5rci(A), 5rcj(A), 5rck(A), 5rcn(A), 5rco(A), 5rcp(A), 5rct(A), 5rd1(A), 5rd3(A), 5rd5(A), 5rd8(A), 5rdc(A), 5rdd(A), 5rdf(A), 5rdk(A), 5re3(A).

5. Ligand: 46X × 1

3-Amino-5-(Pyrrolidin-1-Yl)-1h-Pyrazole-4-Carbonitrile

PDB code: 4y4t(A).

6. Ligand: EDO × 1

1,2-Ethanediol

PDB code: 4y5n(A).

7. Ligand: RA7 × 1

[2-(Morpholin-4-Yl)-1,3-Thiazol-5-Yl]methanol

PDB code: 5rbt(A).