4GOS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gos by Molmil](/molmil-images/mine/4gos) | Crystal structure of human B7-H4 IgV-like domain | Descriptor: | V-set domain-containing T-cell activation inhibitor 1, alpha-D-mannopyranose-(1-3)-[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: | Vigdorovich, V, Ramagopal, U, Bhosle, R, Toro, R, Nathenson, S.G, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC), Atoms-to-Animals: The Immune Function Network (IFN) | Deposit date: | 2012-08-20 | Release date: | 2012-09-12 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Structure and cancer immunotherapy of the B7 family member B7x. Cell Rep, 9, 2014
|
|
4GP1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gp1 by Molmil](/molmil-images/mine/4gp1) | Crystal structure of ISOPRENOID SYNTHASE A3MSH1 (TARGET EFI-501992) from pyrobaculum calidifontis complexed with DMAPP | Descriptor: | CHLORIDE ION, DIMETHYLALLYL DIPHOSPHATE, Polyprenyl synthetase, ... | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Poulter, C.D, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-08-20 | Release date: | 2012-08-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Crystal Structure of Isoprenoid Synthase from Pyrobaculum Calidifontis To be Published
|
|
4H1Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4h1z by Molmil](/molmil-images/mine/4h1z) | Crystal structure of putative isomerase from Sinorhizobium meliloti, open loop conformation (target EFI-502104) | Descriptor: | CHLORIDE ION, Enolase Q92Zs5, FORMIC ACID, ... | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-09-11 | Release date: | 2012-09-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.012 Å) | Cite: | Crystal Structure of Enolase Q92Zs5 (Target EFI-502104) from Sinorhizobium meliloti To be Published
|
|
7RC3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rc3 by Molmil](/molmil-images/mine/7rc3) | Aeronamide N-methyltransferase, AerE (Y137F) | Descriptor: | ASPARTIC ACID, CALCIUM ION, HEXAETHYLENE GLYCOL, ... | Authors: | Cogan, D.P, Reyes, R, Nair, S.K. | Deposit date: | 2021-07-07 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Structure and mechanism for iterative amide N -methylation in the biosynthesis of channel-forming peptide cytotoxins. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7RC4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rc4 by Molmil](/molmil-images/mine/7rc4) | Aeronamide N-methyltransferase, AerE (D141A) | Descriptor: | CALCIUM ION, HEXAETHYLENE GLYCOL, Methyltransferase family protein, ... | Authors: | Cogan, D.P, Reyes, R, Nair, S.K. | Deposit date: | 2021-07-07 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Structure and mechanism for iterative amide N -methylation in the biosynthesis of channel-forming peptide cytotoxins. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
6UET
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uet by Molmil](/molmil-images/mine/6uet) | SAM-bound SAM-IV riboswitch | Descriptor: | RNA (119-MER), S-ADENOSYLMETHIONINE | Authors: | Zhang, K, Li, S, Kappel, K, Pintilie, G, Su, Z, Mou, T, Schmid, M, Das, R, Chiu, W. | Deposit date: | 2019-09-23 | Release date: | 2019-12-18 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Cryo-EM structure of a 40 kDa SAM-IV riboswitch RNA at 3.7 angstrom resolution. Nat Commun, 10, 2019
|
|
7RC6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rc6 by Molmil](/molmil-images/mine/7rc6) | Aeronamide N-methyltransferase, AerE, bound to modified peptide substrate, AerA-DL,34 | Descriptor: | Aeronamide A peptide, Methyltransferase family protein, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | Cogan, D.P, Reyes, R, Nair, S.K. | Deposit date: | 2021-07-07 | Release date: | 2022-03-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Structure and mechanism for iterative amide N -methylation in the biosynthesis of channel-forming peptide cytotoxins. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
6QGK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qgk by Molmil](/molmil-images/mine/6qgk) | Structure of human Bcl-2 in complex with THIQ-phenyl pyrazole compound | Descriptor: | 1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide, ACETATE ION, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1 | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-11 | Release date: | 2019-06-12 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
|
|
6UGO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ugo by Molmil](/molmil-images/mine/6ugo) | Human Carbonic Anhydrase IX-mimic complexed with SB4-205 | Descriptor: | 5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, CITRIC ACID, Carbonic anhydrase IX-mimic, ... | Authors: | Murray, A.B, McKenna, R, Lomelino, C.L. | Deposit date: | 2019-09-26 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.457 Å) | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J.Med.Chem., 63, 2020
|
|
7RC5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rc5 by Molmil](/molmil-images/mine/7rc5) | Aeronamide N-methyltransferase, AerE (N231A) | Descriptor: | CALCIUM ION, Methyltransferase family protein, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | Cogan, D.P, Reyes, R, Nair, S.K. | Deposit date: | 2021-07-07 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structure and mechanism for iterative amide N -methylation in the biosynthesis of channel-forming peptide cytotoxins. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7RC2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rc2 by Molmil](/molmil-images/mine/7rc2) | Aeronamide N-methyltransferase, AerE | Descriptor: | CALCIUM ION, Methyltransferase family protein, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | Cogan, D.P, Reyes, R, Nair, S.K. | Deposit date: | 2021-07-07 | Release date: | 2022-03-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Structure and mechanism for iterative amide N -methylation in the biosynthesis of channel-forming peptide cytotoxins. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
6OUK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ouk by Molmil](/molmil-images/mine/6ouk) | |
6UES
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ues by Molmil](/molmil-images/mine/6ues) | Apo SAM-IV Riboswitch | Descriptor: | RNA (119-MER) | Authors: | Zhang, K, Li, S, Kappel, K, Pintilie, G, Su, Z, Mou, T, Schmid, M, Das, R, Chiu, W. | Deposit date: | 2019-09-23 | Release date: | 2019-12-18 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Cryo-EM structure of a 40 kDa SAM-IV riboswitch RNA at 3.7 angstrom resolution. Nat Commun, 10, 2019
|
|
6UFK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ufk by Molmil](/molmil-images/mine/6ufk) | Pistol ribozyme product crystal soaked in Mn2+ | Descriptor: | MANGANESE (II) ION, RNA (5'-R(*UP*CP*CP*AP*G)-3'), RNA (5'-R(*UP*CP*UP*GP*CP*UP*CP*UP*CP*(23G))-3'), ... | Authors: | Teplova, M, Falschlunger, C, Krasheninina, O, Patel, D.J, Micura, R. | Deposit date: | 2019-09-24 | Release date: | 2019-12-18 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crucial Roles of Two Hydrated Mg2+Ions in Reaction Catalysis of the Pistol Ribozyme. Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6OEY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oey by Molmil](/molmil-images/mine/6oey) | Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-5-{5-[1-(Pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Halgas, O, De Gasparo, R, Harangozo, D, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | Deposit date: | 2019-03-28 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Targeting a Large Active Site: Structure-Based Design of Nanomolar Inhibitors of Trypanosoma brucei Trypanothione Reductase. Chemistry, 25, 2019
|
|
6UGP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ugp by Molmil](/molmil-images/mine/6ugp) | Human Carbonic Anhydrase 2 complexed with SB4-206 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ... | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | Deposit date: | 2019-09-26 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.306 Å) | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J.Med.Chem., 63, 2020
|
|
7R4O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r4o by Molmil](/molmil-images/mine/7r4o) | Structure of human hydroxyacid oxidase 1 bound with 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one | Descriptor: | 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | Authors: | Mackinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandeo-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | Deposit date: | 2022-02-08 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide To Be Published
|
|
6UI5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ui5 by Molmil](/molmil-images/mine/6ui5) | |
6ONE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6one by Molmil](/molmil-images/mine/6one) | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-III-188-A01. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, clade A/E 93TH057 HIV-1 gp120 core, ... | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | Deposit date: | 2019-04-22 | Release date: | 2019-10-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity. J.Virol., 93, 2019
|
|
7R4P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r4p by Molmil](/molmil-images/mine/7r4p) | Structure of human hydroxyacid oxidase 1 bound with 6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione | Descriptor: | 6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | Authors: | Mackinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandeo-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | Deposit date: | 2022-02-09 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide To Be Published
|
|
6ONH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6onh by Molmil](/molmil-images/mine/6onh) | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-IV-031-A05. | Descriptor: | (3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | Deposit date: | 2019-04-22 | Release date: | 2019-10-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.244 Å) | Cite: | A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity. J.Virol., 93, 2019
|
|
6ONV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6onv by Molmil](/molmil-images/mine/6onv) | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-III-027-D05. | Descriptor: | (3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | Deposit date: | 2019-04-22 | Release date: | 2019-10-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.253 Å) | Cite: | A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity. J.Virol., 93, 2019
|
|
6ULF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ulf by Molmil](/molmil-images/mine/6ulf) | Crystal structure of 4498 Fab in complex with circumsporozoite protein NDN3 and anti-Kappa VHH domain | Descriptor: | 4498 Fab heavy chain, 4498 Fab light chain, Circumsporozoite protein, ... | Authors: | Thai, E, Scally, S.W, Prieto, K, Murugan, R, Wardemann, H, Julien, J.P. | Deposit date: | 2019-10-07 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Evolution of protective human antibodies against Plasmodium falciparum circumsporozoite protein repeat motifs. Nat. Med., 26, 2020
|
|
7QZQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qzq by Molmil](/molmil-images/mine/7qzq) | Crystal structure of the kelch domain of human KBTBD12 | Descriptor: | 1,2-ETHANEDIOL, Kelch repeat and BTB domain-containing protein 12, SODIUM ION | Authors: | Manning, C.E, Chen, Z, Chen, X, Bradshaw, W.J, Bakshi, S, Mckinley, G, Chalk, R, Burgess-Brown, N, von Delft, F, Bullock, A.N. | Deposit date: | 2022-01-31 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Crystal structure of the kelch domain of human KBTBD12 To Be Published
|
|
6OOO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ooo by Molmil](/molmil-images/mine/6ooo) | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-IV-226. | Descriptor: | (3S,5R)-5-amino-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | Deposit date: | 2019-04-23 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Optimization of Small Molecules That Sensitize HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity. Acs Med.Chem.Lett., 11, 2020
|
|