1HRI
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![BU of 1hri by Molmil](/molmil-images/mine/1hri) | STRUCTURE DETERMINATION OF ANTIVIRAL COMPOUND SCH 38057 COMPLEXED WITH HUMAN RHINOVIRUS 14 | Descriptor: | 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE, HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP1), HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP2), ... | Authors: | Zhang, A, Nanni, R.G, Oren, D.A, Arnold, E. | Deposit date: | 1992-10-01 | Release date: | 1993-10-31 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure determination of antiviral compound SCH 38057 complexed with human rhinovirus 14. J.Mol.Biol., 230, 1993
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2XEI
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![BU of 2xei by Molmil](/molmil-images/mine/2xei) | Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | Deposit date: | 2010-05-14 | Release date: | 2010-09-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules. J.Am.Chem.Soc., 132, 2010
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2XEG
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![BU of 2xeg by Molmil](/molmil-images/mine/2xeg) | Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | Deposit date: | 2010-05-14 | Release date: | 2010-09-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules. J.Am.Chem.Soc., 132, 2010
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2XEJ
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![BU of 2xej by Molmil](/molmil-images/mine/2xej) | Human glutamate carboxypeptidase II in complex with ARM-M4, urea- based inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Zhang, A.X, Murelli, R, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | Deposit date: | 2010-05-14 | Release date: | 2010-09-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules. J.Am.Chem.Soc., 132, 2010
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2XEF
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![BU of 2xef by Molmil](/molmil-images/mine/2xef) | Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P8 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | Deposit date: | 2010-05-14 | Release date: | 2010-09-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules. J.Am.Chem.Soc., 132, 2010
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3VNE
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![BU of 3vne by Molmil](/molmil-images/mine/3vne) | Structure of the ebolavirus protein VP24 from Sudan | Descriptor: | Membrane-associated protein VP24 | Authors: | Zhang, A.P.P. | Deposit date: | 2012-01-12 | Release date: | 2012-04-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The ebola virus interferon antagonist VP24 directly binds STAT1 and has a novel, pyramidal fold Plos Pathog., 8, 2012
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3VNF
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![BU of 3vnf by Molmil](/molmil-images/mine/3vnf) | Structure of the ebolavirus protein VP24 from Sudan | Descriptor: | Membrane-associated protein VP24 | Authors: | Zhang, A.P.P. | Deposit date: | 2012-01-12 | Release date: | 2012-04-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The ebola virus interferon antagonist VP24 directly binds STAT1 and has a novel, pyramidal fold Plos Pathog., 8, 2012
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3JSO
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![BU of 3jso by Molmil](/molmil-images/mine/3jso) | |
3JSP
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![BU of 3jsp by Molmil](/molmil-images/mine/3jsp) | |
3K3R
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![BU of 3k3r by Molmil](/molmil-images/mine/3k3r) | |
4OR8
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![BU of 4or8 by Molmil](/molmil-images/mine/4or8) | |
3K2Z
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![BU of 3k2z by Molmil](/molmil-images/mine/3k2z) | |
4D9O
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![BU of 4d9o by Molmil](/molmil-images/mine/4d9o) | Structure of ebolavirus protein VP24 from Reston | Descriptor: | Membrane-associated protein VP24 | Authors: | Zhang, A.P.P. | Deposit date: | 2012-01-11 | Release date: | 2012-04-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The ebola virus interferon antagonist VP24 directly binds STAT1 and has a novel, pyramidal fold Plos Pathog., 8, 2012
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7EPQ
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![BU of 7epq by Molmil](/molmil-images/mine/7epq) | |
1VRH
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![BU of 1vrh by Molmil](/molmil-images/mine/1vrh) | HRV14/SDZ 880-061 COMPLEX | Descriptor: | 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER, RHINOVIRUS 14 | Authors: | Oren, D.A, Zhang, A, Arnold, E. | Deposit date: | 1996-02-26 | Release date: | 1997-02-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Synthesis and activity of piperazine-containing antirhinoviral agents and crystal structure of SDZ 880-061 bound to human rhinovirus 14. J.Mol.Biol., 259, 1996
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4OV1
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![BU of 4ov1 by Molmil](/molmil-images/mine/4ov1) | The crystal structure of a novel electron transfer ferredoxin from R. palustris HaA2 | Descriptor: | FE3-S4 CLUSTER, Putative ferredoxin | Authors: | Zhouw, W.H, Zhang, T, Zhang, A.L, Bell, S.G, Wong, L.-L. | Deposit date: | 2014-02-19 | Release date: | 2014-05-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.306 Å) | Cite: | The structure of a novel electron-transfer ferredoxin from Rhodopseudomonas palustris HaA2 which contains a histidine residue in its iron-sulfur cluster-binding motif. Acta Crystallogr.,Sect.D, 70, 2014
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6KGH
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![BU of 6kgh by Molmil](/molmil-images/mine/6kgh) | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis (apo-form) | Descriptor: | COBALT (II) ION, Penicillin-binding protein PbpB, SODIUM ION | Authors: | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | Deposit date: | 2019-07-11 | Release date: | 2020-03-11 | Method: | X-RAY DIFFRACTION (2.108 Å) | Cite: | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation. Mol.Pharmacol., 97, 2020
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6KGS
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![BU of 6kgs by Molmil](/molmil-images/mine/6kgs) | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis, complexed with meropenem | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, COBALT (II) ION, Penicillin-binding protein PbpB | Authors: | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | Deposit date: | 2019-07-12 | Release date: | 2020-03-11 | Method: | X-RAY DIFFRACTION (2.309 Å) | Cite: | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation. Mol.Pharmacol., 97, 2020
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6KGW
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![BU of 6kgw by Molmil](/molmil-images/mine/6kgw) | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis, complexed with ampicillin | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, COBALT (II) ION, Penicillin-binding protein PbpB | Authors: | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | Deposit date: | 2019-07-12 | Release date: | 2020-03-11 | Method: | X-RAY DIFFRACTION (2.407 Å) | Cite: | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation. Mol.Pharmacol., 97, 2020
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4ID8
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![BU of 4id8 by Molmil](/molmil-images/mine/4id8) | The crystal structure of a [3Fe-4S] ferredoxin associated with CYP194A4 from R. palustris HaA2 | Descriptor: | FE3-S4 CLUSTER, Putative ferredoxin | Authors: | Zhou, W.H, Zhang, T, Zhang, A.L, Bell, S.G, Wong, L.-L. | Deposit date: | 2012-12-11 | Release date: | 2013-12-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | The structure of a novel electron-transfer ferredoxin from Rhodopseudomonas palustris HaA2 which contains a histidine residue in its iron-sulfur cluster-binding motif. Acta Crystallogr.,Sect.D, 70, 2014
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4RM4
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![BU of 4rm4 by Molmil](/molmil-images/mine/4rm4) | The crystal structure of the versatile cytochrome P450 enzyme CYP109B1 from Bacillus subtilis | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Zhouw, W.H, Zhang, A.L, Zhang, T, Hall, E.A, Hutchinson, S, Cryle, M.J, Wong, L.-L, Bell, S.G. | Deposit date: | 2014-10-18 | Release date: | 2015-02-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.771 Å) | Cite: | The crystal structure of the versatile cytochrome P450 enzyme CYP109B1 from Bacillus subtilis. Mol Biosyst, 11, 2015
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4I5I
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![BU of 4i5i by Molmil](/molmil-images/mine/4i5i) | Crystal structure of the SIRT1 catalytic domain bound to NAD and an EX527 analog | Descriptor: | (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide, NAD-dependent protein deacetylase sirtuin-1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Zhao, X, Allison, D, Condon, B, Zhang, F, Gheyi, T, Zhang, A, Ashok, S, Russell, M, Macewan, I, Qian, Y, Jamison, J.A, Luz, J.G. | Deposit date: | 2012-11-28 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The 2.5 angstrom crystal structure of the SIRT1 catalytic domain bound to nicotinamide adenine dinucleotide (NAD+) and an indole (EX527 analogue) reveals a novel mechanism of histone deacetylase inhibition. J.Med.Chem., 56, 2013
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4RSN
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![BU of 4rsn by Molmil](/molmil-images/mine/4rsn) | Crystal structure of the E267V mutant of cytochrome P450 BM3 | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Zhou, W.H, Zhang, A.L, Zhang, T, Ren, X.K, Yorke, J.A, Taylor, A, Wong, L.-L. | Deposit date: | 2014-11-09 | Release date: | 2015-12-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.701 Å) | Cite: | Expanding the drug metabolism function of P450BM3 To be Published
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7ONS
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![BU of 7ons by Molmil](/molmil-images/mine/7ons) | PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) | Descriptor: | 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | Deposit date: | 2021-05-25 | Release date: | 2021-09-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
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7ONT
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![BU of 7ont by Molmil](/molmil-images/mine/7ont) | PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22) | Descriptor: | 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M.J, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | Deposit date: | 2021-05-25 | Release date: | 2021-09-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.853 Å) | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
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