3UE1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ue1 by Molmil](/molmil-images/mine/3ue1) | Crystal strucuture of Acinetobacter baumanni PBP1A in complex with MC-1 | Descriptor: | (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro- 1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate, Penicillin-binding protein 1a | Authors: | Han, S. | Deposit date: | 2011-10-28 | Release date: | 2011-12-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics J.Am.Chem.Soc., 133, 2011
|
|
6W74
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w74 by Molmil](/molmil-images/mine/6w74) | Structure of cIAP with compound 15 | Descriptor: | 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate, Baculoviral IAP repeat-containing protein 2, ZINC ION | Authors: | Calabrese, M.F, Schiemer, J.S. | Deposit date: | 2020-03-18 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles Nat.Chem.Biol., 2020
|
|
6W7O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w7o by Molmil](/molmil-images/mine/6w7o) | Ternary complex structure - BTK cIAP compound 17 | Descriptor: | Baculoviral IAP repeat-containing protein 2, Tyrosine-protein kinase BTK, ZINC ION, ... | Authors: | Calabrese, M.F, Schiemer, J.S. | Deposit date: | 2020-03-19 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles Nat.Chem.Biol., 2020
|
|
6WB9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wb9 by Molmil](/molmil-images/mine/6wb9) | Structure of the S. cerevisiae ER membrane complex | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, ER membrane protein complex subunit 1, ... | Authors: | Bai, L, Li, H. | Deposit date: | 2020-03-26 | Release date: | 2020-06-03 | Last modified: | 2020-09-02 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structure of the ER membrane complex, a transmembrane-domain insertase. Nature, 584, 2020
|
|
6W8I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w8i by Molmil](/molmil-images/mine/6w8i) | Ternary complex structure - BTK cIAP compound 15 | Descriptor: | 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate, Baculoviral IAP repeat-containing protein 2, Tyrosine-protein kinase BTK, ... | Authors: | Calabrese, M.F, Schiemer, J.S. | Deposit date: | 2020-03-20 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles Nat.Chem.Biol., 2020
|
|
6W6G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w6g by Molmil](/molmil-images/mine/6w6g) | |
6W6E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w6e by Molmil](/molmil-images/mine/6w6e) | |
6W6H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w6h by Molmil](/molmil-images/mine/6w6h) | |
6W6J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w6j by Molmil](/molmil-images/mine/6w6j) | |
6W6I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w6i by Molmil](/molmil-images/mine/6w6i) | |
3VKD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vkd by Molmil](/molmil-images/mine/3vkd) | Crystal structure of MoeO5 soaked with 3-phosphoglycerate | Descriptor: | (2R)-3-(phosphonooxy)-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid, MAGNESIUM ION, MoeO5, ... | Authors: | Ren, F, Ko, T.-P, Huang, C.-H, Guo, R.-T. | Deposit date: | 2011-11-12 | Release date: | 2012-05-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Insights into the mechanism of the antibiotic-synthesizing enzyme MoeO5 from crystal structures of different complexes Angew.Chem.Int.Ed.Engl., 51, 2012
|
|
3VK5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vk5 by Molmil](/molmil-images/mine/3vk5) | Crystal structure of MoeO5 in complex with its product FPG | Descriptor: | (2R)-3-(phosphonooxy)-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid, MAGNESIUM ION, MoeO5 | Authors: | Ren, F, Ko, T.-P, Huang, C.-H, Guo, R.-T. | Deposit date: | 2011-11-08 | Release date: | 2012-05-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Insights into the mechanism of the antibiotic-synthesizing enzyme MoeO5 from crystal structures of different complexes Angew.Chem.Int.Ed.Engl., 51, 2012
|
|
3VKC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vkc by Molmil](/molmil-images/mine/3vkc) | Crystal structure of MoeO5 soaked with pyrophosphate | Descriptor: | (2R)-3-(phosphonooxy)-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid, MAGNESIUM ION, MoeO5, ... | Authors: | Ren, F, Ko, T.-P, Huang, C.-H, Guo, R.-T. | Deposit date: | 2011-11-12 | Release date: | 2012-05-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Insights into the mechanism of the antibiotic-synthesizing enzyme MoeO5 from crystal structures of different complexes Angew.Chem.Int.Ed.Engl., 51, 2012
|
|
3UE3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ue3 by Molmil](/molmil-images/mine/3ue3) | Crystal structure of Acinetobacter baumanni PBP3 | Descriptor: | Septum formation, penicillin binding protein 3, peptidoglycan synthetase | Authors: | Han, S. | Deposit date: | 2011-10-28 | Release date: | 2011-12-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics J.Am.Chem.Soc., 133, 2011
|
|
6WZW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wzw by Molmil](/molmil-images/mine/6wzw) | Ash1L SET domain in complex with AS-85 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Histone-lysine N-methyltransferase ASH1L, N-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide, ... | Authors: | Li, H, Deng, J, Cierpicki, T, Grembecka, J. | Deposit date: | 2020-05-14 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of first-in-class inhibitors of ASH1L histone methyltransferase with anti-leukemic activity. Nat Commun, 12, 2021
|
|
6X0P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x0p by Molmil](/molmil-images/mine/6x0p) | Ash1L SET domain Q2265A mutant in complex with AS-5 | Descriptor: | 3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1H-indol-3-yl]benzene-1-carbothioamide, Histone-lysine N-methyltransferase ASH1L, S-ADENOSYLMETHIONINE, ... | Authors: | Rogawski, D.S, Li, H, Borkin, D, Cierpicki, T, Grembecka, J. | Deposit date: | 2020-05-17 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of first-in-class inhibitors of ASH1L histone methyltransferase with anti-leukemic activity. Nat Commun, 12, 2021
|
|
4FGY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fgy by Molmil](/molmil-images/mine/4fgy) | Identification of a unique PPAR ligand with an unexpected binding mode and antibetic activity | Descriptor: | (4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | Authors: | Wang, R, Li, Y. | Deposit date: | 2012-06-05 | Release date: | 2013-03-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Identification of the antibiotic ionomycin as an unexpected peroxisome proliferator-activated receptor Gamma (PPAR-gamma) ligand with a unique binding mode and effective glucose-lowering activity in a mouse model of diabetes. Diabetologia, 56, 2013
|
|
4HPH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hph by Molmil](/molmil-images/mine/4hph) | The crystal structure of isomaltulose synthase mutant E295Q from Erwinia rhapontici NX5 in complex with its natural substrate sucrose | Descriptor: | CALCIUM ION, GLYCEROL, Sucrose isomerase, ... | Authors: | Xu, Z, Li, S, Xu, H, Zhou, J. | Deposit date: | 2012-10-23 | Release date: | 2013-10-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Structural Basis of Erwinia rhapontici Isomaltulose Synthase Plos One, 8, 2013
|
|
4HOW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4how by Molmil](/molmil-images/mine/4how) | The crystal structure of isomaltulose synthase from Erwinia rhapontici NX5 | Descriptor: | CALCIUM ION, GLYCEROL, Sucrose isomerase | Authors: | Xu, Z, Li, S, Xu, H, Zhou, J. | Deposit date: | 2012-10-22 | Release date: | 2013-10-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Structural Basis of Erwinia rhapontici Isomaltulose Synthase Plos One, 8, 2013
|
|
3UDI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3udi by Molmil](/molmil-images/mine/3udi) | |
3UDF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3udf by Molmil](/molmil-images/mine/3udf) | Crystal structure of Apo PBP1a from Acinetobacter baumannii | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Penicillin-binding protein 1a | Authors: | Han, S. | Deposit date: | 2011-10-28 | Release date: | 2011-12-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics J.Am.Chem.Soc., 133, 2011
|
|
3UE0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ue0 by Molmil](/molmil-images/mine/3ue0) | Crystal structure of Acinetobacter baumannii PBP1a in complex with Aztreonam | Descriptor: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, Penicillin-binding protein 1a | Authors: | Han, S. | Deposit date: | 2011-10-28 | Release date: | 2011-12-14 | Last modified: | 2013-06-26 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics J.Am.Chem.Soc., 133, 2011
|
|
3UDX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3udx by Molmil](/molmil-images/mine/3udx) | Crystal structure of Acinetobacter baumannii PBP1a in complex with Imipenem | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Penicillin-binding protein 1a | Authors: | Han, S. | Deposit date: | 2011-10-28 | Release date: | 2011-12-14 | Last modified: | 2013-06-26 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics J.Am.Chem.Soc., 133, 2011
|
|
4HOZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hoz by Molmil](/molmil-images/mine/4hoz) | The crystal structure of isomaltulose synthase mutant D241A from Erwinia rhapontici NX5 in complex with D-glucose | Descriptor: | CALCIUM ION, GLYCEROL, Sucrose isomerase, ... | Authors: | Xu, Z, Li, S, Xu, H, Zhou, J. | Deposit date: | 2012-10-23 | Release date: | 2013-10-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Structural Basis of Erwinia rhapontici Isomaltulose Synthase Plos One, 8, 2013
|
|
3VKA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vka by Molmil](/molmil-images/mine/3vka) | Crystal structure of MoeO5 soaked for 3 hours in FsPP | Descriptor: | (2R)-3-(phosphonooxy)-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid, MAGNESIUM ION, MoeO5 | Authors: | Ren, F, Ko, T.-P, Huang, C.-H, Guo, R.-T. | Deposit date: | 2011-11-11 | Release date: | 2012-05-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Insights into the mechanism of the antibiotic-synthesizing enzyme MoeO5 from crystal structures of different complexes Angew.Chem.Int.Ed.Engl., 51, 2012
|
|