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1E51
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BU of 1e51 by Molmil
Crystal structure of native human erythrocyte 5-aminolaevulinic acid dehydratase
Descriptor: 3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]PROPANOIC ACID, DELTA-AMINOLEVULINIC ACID DEHYDRATASE, SULFATE ION, ...
Authors:Mills-Davies, N.L, Thompson, D, Cooper, J.B, Shoolingin-Jordan, P.M.
Deposit date:2000-07-13
Release date:2001-07-12
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:The Crystal Structure of Human Ala-Dehydratase
To be Published
2YJA
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BU of 2yja by Molmil
Stapled Peptides binding to Estrogen Receptor alpha.
Descriptor: ESTRADIOL, ESTROGEN RECEPTOR, STAPLED PEPTIDE
Authors:Phillips, C, Roberts, L.R, Schade, M, Bazin, R, Bent, A, Davies, N.L, Irving, S.L, Moore, R, Pannifer, A.D, Brown, D.G, Pickford, A.R, Scott, A, Xu, B.
Deposit date:2011-05-19
Release date:2011-08-03
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Design and Structure of Stapled Peptides Binding to Estrogen Receptors.
J.Am.Chem.Soc., 133, 2011
2YJD
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BU of 2yjd by Molmil
Stapled peptide bound to Estrogen Receptor Beta
Descriptor: 4-(2-PROPAN-2-YLOXYBENZIMIDAZOL-1-YL)PHENOL, ESTROGEN RECEPTOR BETA, STAPLED PEPTIDE
Authors:Phillips, C, Roberts, L.R, Schade, M, Bent, A, Davies, N.L, Moore, R, Pannifer, A.D, Brown, D.G, Pickford, A.R, Irving, S.L.
Deposit date:2011-05-19
Release date:2011-08-03
Last modified:2017-01-25
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Design and Structure of Stapled Peptides Binding to Estrogen Receptors.
J.Am.Chem.Soc., 133, 2011
8B78
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BU of 8b78 by Molmil
KRasG12C ligand complex
Descriptor: 1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Phillips, C, Breed, J.
Deposit date:2022-09-29
Release date:2023-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration.
J.Med.Chem., 66, 2023
8B6I
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BU of 8b6i by Molmil
KRasG12C ligand complex
Descriptor: 1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Phillips, C, Breed, J.
Deposit date:2022-09-27
Release date:2023-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration.
J.Med.Chem., 66, 2023
5K76
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BU of 5k76 by Molmil
IRAK4 in complex with Compound 28
Descriptor: Interleukin-1 receptor-associated kinase 4, ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
Authors:Ferguson, A.D.
Deposit date:2016-05-25
Release date:2017-12-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
5K7I
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BU of 5k7i by Molmil
IRAK4 in complex with AZ3864
Descriptor: (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION
Authors:Ferguson, A.D.
Deposit date:2016-05-26
Release date:2017-12-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
5K75
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BU of 5k75 by Molmil
IRAK4 in complex with Compound 1
Descriptor: Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine
Authors:Ferguson, A.D.
Deposit date:2016-05-25
Release date:2017-12-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
5K72
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BU of 5k72 by Molmil
IRAK4 in complex with Compound 21
Descriptor: Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
Authors:Ferguson, A.D.
Deposit date:2016-05-25
Release date:2017-12-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
5K7G
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BU of 5k7g by Molmil
IRAK4 in complex with AZ3862
Descriptor: (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION
Authors:Ferguson, A.D.
Deposit date:2016-05-26
Release date:2017-12-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
7OO7
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BU of 7oo7 by Molmil
KRasG12C ligand complex
Descriptor: 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one, CALCIUM ION, GTPase KRas, ...
Authors:Phillips, C.
Deposit date:2021-05-26
Release date:2022-04-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
7O83
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BU of 7o83 by Molmil
KRasG12C ligand complex
Descriptor: 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Phillips, C, Breed, J.
Deposit date:2021-04-14
Release date:2022-04-20
Last modified:2022-05-25
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
7O70
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BU of 7o70 by Molmil
KRasG12C ligand complex
Descriptor: 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2, CALCIUM ION, GTPase KRas, ...
Authors:Phillips, C.
Deposit date:2021-04-12
Release date:2022-04-20
Last modified:2022-05-25
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
2LDC
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BU of 2ldc by Molmil
Solution structure of the estrogen receptor-binding stapled peptide SP1 (Ac-HXILHXLLQDS-NH2)
Descriptor: Estrogen receptor-binding stapled peptide SP1
Authors:Phillips, C, Bazin, R, Bent, A, Davies, N, Moore, R, Pannifer, A, Pickford, A, Prior, S, Read, C, Roberts, L, Schade, M, Scott, A, Brown, D, Xu, B, Irving, S.
Deposit date:2011-05-20
Release date:2011-07-06
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:Design and structure of stapled peptides binding to estrogen receptors.
J.Am.Chem.Soc., 133, 2011
2LDD
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BU of 2ldd by Molmil
Solution structure of the estrogen receptor-binding stapled peptide SP6 (Ac-EKHKILXRLLXDS-NH2)
Descriptor: Estrogen receptor-binding stapled peptide SP6
Authors:Phillips, C, Bazin, R, Bent, A, Davies, N, Moore, R, Pannifer, A, Pickford, A, Prior, S, Read, C, Roberts, L, Schade, M, Scott, A, Brown, D, Xu, B, Irving, S.
Deposit date:2011-05-21
Release date:2011-07-06
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:Design and structure of stapled peptides binding to estrogen receptors.
J.Am.Chem.Soc., 133, 2011
2LDA
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BU of 2lda by Molmil
Solution structure of the estrogen receptor-binding stapled peptide SP2 (Ac-HKXLHQXLQDS-NH2)
Descriptor: Estrogen receptor-binding stapled peptide SP2
Authors:Phillips, C, Bazin, R, Bent, A, Davies, N, Moore, R, Pannifer, A, Pickford, A, Prior, S, Read, C, Roberts, L, Schade, M, Scott, A, Brown, D, Xu, B, Irving, S.
Deposit date:2011-05-20
Release date:2011-07-06
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:Design and structure of stapled peptides binding to estrogen receptors.
J.Am.Chem.Soc., 133, 2011
5HNR
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BU of 5hnr by Molmil
The X-ray structure of octameric human native 5-aminolaevulinic acid dehydratase.
Descriptor: DELTA-AMINO VALERIC ACID, Delta-aminolevulinic acid dehydratase, SULFATE ION, ...
Authors:Mills-Davies, N.L, Thompson, D, Shoolingin-Jordan, P.M, Erskine, P.T, Cooper, J.B.
Deposit date:2016-01-18
Release date:2016-01-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:Structural studies of substrate and product complexes of 5-aminolaevulinic acid dehydratase from humans, Escherichia coli and the hyperthermophile Pyrobaculum calidifontis.
Acta Crystallogr D Struct Biol, 73, 2017
5ANW
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BU of 5anw by Molmil
MTH1 in complex with compound 24
Descriptor: 2-[4-(2-AMINOQUINAZOLIN-4-YL)PHENYL]-N,N-DIMETHYL-ACETAMIDE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE
Authors:Read, J.A, Breed, J.
Deposit date:2015-09-08
Release date:2016-03-02
Last modified:2016-04-06
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
5ANT
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BU of 5ant by Molmil
Potent and selective inhibitors of MTH1 probe its role in cancer cell survival
Descriptor: 2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-one, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE
Authors:Kettle, J.G, Alwan, H, Bista, M, Breed, J, Kack, H, Eckersley, K, Foote, K.M, Fillery, S, Goodwin, L, Jones, D, Lau, A, Nissink, J.W.M, Read, J, Scott, J, Taylor, B, Walker, G, Wissler, L.
Deposit date:2015-09-08
Release date:2016-03-02
Last modified:2017-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
5ANU
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BU of 5anu by Molmil
MTH1 in complex with compound 15
Descriptor: 13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATETRACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-HEXAN-15-ONE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, DIMETHYL SULFOXIDE
Authors:Read, J.A, Breed, J.
Deposit date:2015-09-08
Release date:2016-03-02
Last modified:2016-04-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
5ANS
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BU of 5ans by Molmil
Potent and selective inhibitors of MTH1 probe its role in cancer cell survival
Descriptor: 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE
Authors:Kettle, J.G, Alwan, H, Bista, M, Breed, J, Kack, H, Eckersley, K, Foote, K.M, Fillery, S, Goodwin, L, Jones, D, Lau, A, Nissink, J.W.M, Read, J, Scott, J, Taylor, B, Walker, G, Wissler, L.
Deposit date:2015-09-08
Release date:2016-03-02
Last modified:2016-04-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
5ANV
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BU of 5anv by Molmil
MTH1 in complex with compound 15
Descriptor: 4-(4-CHLORO-2-FLUORO-ANILINO)-6,7-DIMETHOXY-N-METHYL-QUINOLINE-3-CARBOXAMIDE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE
Authors:Read, J.A, Breed, J.
Deposit date:2015-09-08
Release date:2016-03-02
Last modified:2016-04-06
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
7OLS
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BU of 7ols by Molmil
MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group
Descriptor: 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J.
Deposit date:2021-05-20
Release date:2021-09-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
7OLV
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BU of 7olv by Molmil
MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group
Descriptor: 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J.
Deposit date:2021-05-20
Release date:2021-09-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
7OLX
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BU of 7olx by Molmil
MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group
Descriptor: CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine
Authors:Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J.
Deposit date:2021-05-20
Release date:2021-09-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021

 

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