8JNY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jny by Molmil](/molmil-images/mine/8jny) | |
8JNZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jnz by Molmil](/molmil-images/mine/8jnz) | Human ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a pyrazolopyrimidine carboxamide inhibitor | Descriptor: | 6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide, Poly [ADP-ribose] polymerase 1, processed C-terminus, ... | Authors: | Wang, X.Y, Wang, C.Y, Zhou, J, Xu, B.L. | Deposit date: | 2023-06-06 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Human ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a pyrazolopyrimidine carboxamide inhibitor To Be Published
|
|
8HKN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hkn by Molmil](/molmil-images/mine/8hkn) | |
8HLJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hlj by Molmil](/molmil-images/mine/8hlj) | |
8HKO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hko by Molmil](/molmil-images/mine/8hko) | |
8HLQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hlq by Molmil](/molmil-images/mine/8hlq) | |
8HKS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hks by Molmil](/molmil-images/mine/8hks) | Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to Pamiparib(BGB-290) | Descriptor: | (2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one, GLYCEROL, Poly [ADP-ribose] polymerase 2 | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | Deposit date: | 2022-11-28 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to Pamiparib To Be Published
|
|
8HLR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hlr by Molmil](/molmil-images/mine/8hlr) | |
3BGG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3bgg by Molmil](/molmil-images/mine/3bgg) | Crystal structure of Human Orotidine 5'-monophosphate Decarboxylase complexed with BMP | Descriptor: | 6-HYDROXYURIDINE-5'-PHOSPHATE, Uridine 5'-monophosphate synthase | Authors: | Liu, Y, Tang, H.L, Wang, X.Y, Kotra, L.P, Pai, E.F. | Deposit date: | 2007-11-26 | Release date: | 2007-12-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Crystal structure of Human Orotidine 5'-monophosphate Decarboxylase complexed with BMP To be Published
|
|
6LQB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lqb by Molmil](/molmil-images/mine/6lqb) | A third intermediate state of L,D-transpeptidase LdtMt2-ertapenem adduct | Descriptor: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, ACETIC ACID, GLYCEROL, ... | Authors: | Li, D.F, Qin, Y.L. | Deposit date: | 2020-01-13 | Release date: | 2021-01-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A New State I-plus Observed for the L,D-transpeptidase LdtMt2-ertapenem Adduct Prog.Biochem.Biophys., 47, 2020
|
|
6LW2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lw2 by Molmil](/molmil-images/mine/6lw2) | The N-arylsulfonyl-indole-2-carboxamide-based inhibitors against fructose-1,6-bisphosphatase | Descriptor: | 7-chloranyl-4-[(3-methoxyphenyl)amino]-N-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide, Fructose-1,6-bisphosphatase 1 | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | Deposit date: | 2020-02-07 | Release date: | 2020-05-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of N -Arylsulfonyl-Indole-2-Carboxamide Derivatives as Potent, Selective, and Orally Bioavailable Fructose-1,6-Bisphosphatase Inhibitors-Design, Synthesis, In Vivo Glucose Lowering Effects, and X-ray Crystal Complex Analysis. J.Med.Chem., 63, 2020
|
|
7EZP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ezp by Molmil](/molmil-images/mine/7ezp) | Indole-2-carboxylic acid derivatives as allosteric inhibitors of fructose-1,6-bisphosphatase | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid, Fructose-1,6-bisphosphatase 1 | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | Deposit date: | 2021-06-01 | Release date: | 2022-06-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of Novel Indole Derivatives as Fructose-1,6-bisphosphatase Inhibitors and X-ray Cocrystal Structures Analysis. Acs Med.Chem.Lett., 13, 2022
|
|
7EZR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ezr by Molmil](/molmil-images/mine/7ezr) | Indole-2-carboxylic acid derivatives as allosteric inhibitors of fructose-1,6-bisphosphatase | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid, Fructose-1,6-bisphosphatase 1 | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | Deposit date: | 2021-06-01 | Release date: | 2022-06-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.27 Å) | Cite: | Discovery of Novel Indole Derivatives as Fructose-1,6-bisphosphatase Inhibitors and X-ray Cocrystal Structures Analysis. Acs Med.Chem.Lett., 13, 2022
|
|
7EZF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ezf by Molmil](/molmil-images/mine/7ezf) | Indole-2-carboxylic acid derivatives as allosteric inhibitors of fructose-1,6-bisphosphatase | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1H-indole-2-carboxylic acid, Fructose-1,6-bisphosphatase 1 | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | Deposit date: | 2021-06-01 | Release date: | 2022-06-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Discovery of Novel Indole Derivatives as Fructose-1,6-bisphosphatase Inhibitors and X-ray Cocrystal Structures Analysis. Acs Med.Chem.Lett., 13, 2022
|
|
8HE7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8he7 by Molmil](/molmil-images/mine/8he7) | ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1, processed C-terminus, ... | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | Deposit date: | 2022-11-07 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of Quinazoline-2,4(1 H ,3 H )-dione Derivatives Containing a Piperizinone Moiety as Potent PARP-1/2 Inhibitors─Design, Synthesis, In Vivo Antitumor Activity, and X-ray Crystal Structure Analysis. J.Med.Chem., 66, 2023
|
|
8HE8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8he8 by Molmil](/molmil-images/mine/8he8) | Human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, GLYCEROL, Poly [ADP-ribose] polymerase 2 | Authors: | Wang, X.Y, Xu, B.L, Zhou, J. | Deposit date: | 2022-11-07 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Discovery of Quinazoline-2,4(1 H ,3 H )-dione Derivatives Containing a Piperizinone Moiety as Potent PARP-1/2 Inhibitors─Design, Synthesis, In Vivo Antitumor Activity, and X-ray Crystal Structure Analysis. J.Med.Chem., 66, 2023
|
|
1VK1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1vk1 by Molmil](/molmil-images/mine/1vk1) | Conserved hypothetical protein from Pyrococcus furiosus Pfu-392566-001 | Descriptor: | Conserved hypothetical protein, DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, ... | Authors: | Shah, A, Liu, Z.J, Tempel, W, Chen, L, Lee, D, Yang, H, Chang, J, Zhao, M, Ng, J, Rose, J, Brereton, P.S, Izumi, M, Jenney Jr, F.E, Poole II, F.L, Shah, C, Sugar, F.J, Adams, M.W.W, Richardson, D.C, Richardson, J.S, Wang, B.C, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2004-04-13 | Release date: | 2004-08-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | (NZ)CH...O contacts assist crystallization of a ParB-like nuclease. Bmc Struct.Biol., 7, 2007
|
|
6KRG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6krg by Molmil](/molmil-images/mine/6krg) | Crystal structure of sfGFP Y182TMSiPhe | Descriptor: | CHLORIDE ION, GLYCEROL, Green fluorescent protein, ... | Authors: | Sun, J.P, Wang, J.Y, Zhu, Z.L, He, Q.T, Xiao, P. | Deposit date: | 2019-08-21 | Release date: | 2020-09-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | DeSiphering receptor core-induced and ligand-dependent conformational changes in arrestin via genetic encoded trimethylsilyl 1 H-NMR probe. Nat Commun, 11, 2020
|
|
8WUL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8wul by Molmil](/molmil-images/mine/8wul) | Crystal structure of affinity enhanced TCR in complex with HLA-A*11:01 bound to KRAS-G12V peptide (VVGAVGVGK) | Descriptor: | Beta-2-microglobulin, KRAS-G12V nonamer peptide, MHC class I antigen, ... | Authors: | Zhang, M.Y, Luo, L.J, Xu, W, Guan, F.H, Wang, X.Y, Zhu, P, Zhang, J.H, Zhou, X.Y, Wang, F, Ye, S. | Deposit date: | 2023-10-20 | Release date: | 2024-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Identification and affinity enhancement of T-cell receptor targeting a KRAS G12V cancer neoantigen. Commun Biol, 7, 2024
|
|
8WTE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8wte by Molmil](/molmil-images/mine/8wte) | Crystal structure of TCR in complex with HLA-A*11:01 bound to KRAS-G12V peptide (VVGAVGVGK) | Descriptor: | Beta-2-microglobulin, KRAS-G12V nonamer peptide, MHC class I antigen (Fragment), ... | Authors: | Zhang, M.Y, Luo, L.J, Xu, W, Guan, F.H, Wang, X.Y, Zhu, P, Zhang, J.H, Zhou, X.Y, Wang, F, Ye, S. | Deposit date: | 2023-10-18 | Release date: | 2024-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Identification and affinity enhancement of T-cell receptor targeting a KRAS G12V cancer neoantigen. Commun Biol, 7, 2024
|
|
7CKG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ckg by Molmil](/molmil-images/mine/7ckg) | Crystal structure of TMSiPheRS complexed with TMSiPhe | Descriptor: | 4-(trimethylsilyl)-L-phenylalanine, Tyrosine--tRNA ligase | Authors: | Sun, J.P, Wang, J.Y, Zhu, Z.L, He, Q.T, Xiao, P. | Deposit date: | 2020-07-17 | Release date: | 2021-03-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.053 Å) | Cite: | DeSiphering receptor core-induced and ligand-dependent conformational changes in arrestin via genetic encoded trimethylsilyl 1 H-NMR probe. Nat Commun, 11, 2020
|
|
7CKH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ckh by Molmil](/molmil-images/mine/7ckh) | Crystal structure of TMSiPheRS | Descriptor: | Tyrosine--tRNA ligase | Authors: | Sun, J.P, Wang, J.Y, Zhu, Z.L, He, Q.T, Xiao, P. | Deposit date: | 2020-07-17 | Release date: | 2021-03-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.79492676 Å) | Cite: | DeSiphering receptor core-induced and ligand-dependent conformational changes in arrestin via genetic encoded trimethylsilyl 1 H-NMR probe. Nat Commun, 11, 2020
|
|
8WB2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8wb2 by Molmil](/molmil-images/mine/8wb2) | Heme-bound Arabidopsis thaliana temperature-induced lipocalin | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Temperature-induced lipocalin-1 | Authors: | Dong, C, Liu, L. | Deposit date: | 2023-09-08 | Release date: | 2023-12-27 | Last modified: | 2024-01-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystallographic and functional studies of a plant temperature-induced lipocalin. Biochim Biophys Acta Gen Subj, 1868, 2023
|
|
1G7F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1g7f by Molmil](/molmil-images/mine/1g7f) | HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH PNU177496 | Descriptor: | 2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONIC ACID, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | Authors: | Bleasdale, J.E, Ogg, D, Larsen, S.D. | Deposit date: | 2000-11-10 | Release date: | 2001-06-06 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Small molecule peptidomimetics containing a novel phosphotyrosine bioisostere inhibit protein tyrosine phosphatase 1B and augment insulin action. Biochemistry, 40, 2001
|
|
1G7G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1g7g by Molmil](/molmil-images/mine/1g7g) | HUMAN PTP1B CATALYTIC DOMAIN COMPLEXES WITH PNU179326 | Descriptor: | 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPANOYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMINO)PROPYL]BENZOIC ACID, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | Authors: | Bleasdale, J.E, Ogg, D, Larsen, S.D. | Deposit date: | 2000-11-10 | Release date: | 2001-06-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Small molecule peptidomimetics containing a novel phosphotyrosine bioisostere inhibit protein tyrosine phosphatase 1B and augment insulin action. Biochemistry, 40, 2001
|
|