6EIX
 
 | | Crystal structure of the kinase domain of the Q207E mutant of ACVR1 (ALK2) in complex with a 2-aminopyridine inhibitor K02288 | | Descriptor: | 1,2-ETHANEDIOL, 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol, Activin receptor type-1 | | Authors: | Williams, E.P, Canning, P, Sanvitale, C.E, Krojer, T, Allerston, C.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2017-09-19 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of the kinase domain of the Q207E mutant of ACVR1 (ALK2) in complex with K02288
To be published
|
|
6S88
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-((1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)sulfonyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-08 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
|
|
6S7S
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-phenylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, ~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-05 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
|
|
6ELC
 | | Crystal Structure of O-linked Glycosylated VSG3 | | Descriptor: | Variant surface glycoprotein, alpha-D-glucopyranose, alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Stebbins, C.E. | | Deposit date: | 2017-09-28 | | Release date: | 2018-07-11 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | African trypanosomes evade immune clearance by O-glycosylation of the VSG surface coat.
Nat Microbiol, 3, 2018
|
|
6S7Z
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-07 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
|
|
6FA3
 | | Antibody derived (Abd-6) small molecule binding to KRAS. | | Descriptor: | DIMETHYL SULFOXIDE, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.E.V, Rabbitts, T.H. | | Deposit date: | 2017-12-15 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
|
|
6FA2
 | | Antibody derived (Abd-5) small molecule binding to KRAS. | | Descriptor: | 4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2017-12-15 | | Release date: | 2018-09-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
|
|
6FA4
 | | Antibody derived (Abd-7) small molecule binding to KRAS. | | Descriptor: | 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2017-12-15 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
|
|
6F76
 | | Antibody derived (Abd-8) small molecule binding to KRAS. | | Descriptor: | 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Bery, N, Cruz-Migoni, A, Quevedo, C.E, Phillips, S.V.E, Carr, S, Rabbitts, T.H. | | Deposit date: | 2017-12-07 | | Release date: | 2018-08-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | BRET-based RAS biosensors that show a novel small molecule is an inhibitor of RAS-effector protein-protein interactions.
Elife, 7, 2018
|
|
6FA1
 | | Antibody derived (Abd-4) small molecule binding to KRAS. | | Descriptor: | 2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2017-12-15 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
|
|
6S7K
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-methylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-05 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
|
|
6S43
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azocan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-06-26 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
|
|
6S7W
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(quinolin-4-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-07 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
|
|
6S7U
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(1H-indol-3-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-06 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
|
|
6GOE
 | | KRAS full length G12V GPPNHP | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Ehebauer, M.T, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2018-06-01 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|
6GOG
 | | KRAS-169 Q61H GPPNHP | | Descriptor: | CITRIC ACID, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2018-06-01 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|
6GOF
 | | KRAS full length G12D GPPNHP | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Ehebauer, M.T, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2018-06-01 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|
6GQW
 | | KRAS-169 Q61H GPPNHP + CH-1 | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Phillips, S.E.V, Rabbitts, T.H. | | Deposit date: | 2018-06-08 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|
6GQY
 | | KRAS-169 Q61H GPPNHP + CH-3 | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2018-06-08 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|
5J9F
 | | Human GAR transformylase in complex with GAR and (4-{[2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzoyl)-L-glutamic acid (AGF183) | | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | | Authors: | Wong, J, Deis, S.M, Dann III, C.E. | | Deposit date: | 2016-04-09 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Tumor Targeting with Novel 6-Substituted Pyrrolo [2,3-d] Pyrimidine Antifolates with Heteroatom Bridge Substitutions via Cellular Uptake by Folate Receptor alpha and the Proton-Coupled Folate Transporter and Inhibition of de Novo Purine Nucleotide Biosynthesis.
J.Med.Chem., 59, 2016
|
|
4YAY
 | | XFEL structure of human Angiotensin Receptor | | Descriptor: | 5,7-diethyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1H)-one, Soluble cytochrome b562,Type-1 angiotensin II receptor | | Authors: | Zhang, H, Unal, H, Gati, C, Han, G.W, Zatsepin, N.A, James, D, Wang, D, Nelson, G, Weierstall, U, Messerschmidt, M, Williams, G.J, Boutet, S, Yefanov, O.M, White, T.A, Liu, W, Ishchenko, A, Tirupula, K.C, Desnoyer, R, Sawaya, M.C, Xu, Q, Coe, J, Cornrad, C.E, Fromme, P, Stevens, R.C, Katritch, V, Karnik, S.S, Cherezov, V, GPCR Network (GPCR) | | Deposit date: | 2015-02-18 | | Release date: | 2015-04-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of the Angiotensin receptor revealed by serial femtosecond crystallography.
Cell, 161, 2015
|
|
7U5J
 | | Cryo-EM Structure of ALDOA | | Descriptor: | Fructose-bisphosphate aldolase | | Authors: | Morgan, C.E, Zhang, Z, Yu, E.W. | | Deposit date: | 2022-03-02 | | Release date: | 2022-12-14 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | Toward structural-omics of the bovine retinal pigment epithelium.
Cell Rep, 41, 2022
|
|
7U5M
 | | Cryo-EM Structure of GAPDH | | Descriptor: | Glyceraldehyde-3-phosphate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Morgan, C.E, Zhang, Z, Yu, E.W. | | Deposit date: | 2022-03-02 | | Release date: | 2022-12-14 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.28 Å) | | Cite: | Toward structural-omics of the bovine retinal pigment epithelium.
Cell Rep, 41, 2022
|
|
7U5H
 | | Cryo-EM Structure of DNPEP | | Descriptor: | Aspartyl aminopeptidase, ZINC ION | | Authors: | Morgan, C.E, Yu, E.W, Zhang, Z. | | Deposit date: | 2022-03-02 | | Release date: | 2022-12-14 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.32 Å) | | Cite: | Toward structural-omics of the bovine retinal pigment epithelium.
Cell Rep, 41, 2022
|
|
7U5K
 | | Cryo-EM Structure of DPYSL2 | | Descriptor: | Dihydropyrimidinase-related protein 2 | | Authors: | Morgan, C.E, Yu, E.W. | | Deposit date: | 2022-03-02 | | Release date: | 2022-12-14 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.78 Å) | | Cite: | Toward structural-omics of the bovine retinal pigment epithelium.
Cell Rep, 41, 2022
|
|
