5DR0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dr0 by Molmil](/molmil-images/mine/5dr0) | Endothiapepsin in complex with fragment 203 | Descriptor: | 1,2-ETHANEDIOL, 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
1N6V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1n6v by Molmil](/molmil-images/mine/1n6v) | Average structure of the interferon-binding ectodomain of the human type I interferon receptor | Descriptor: | Interferon-alpha/beta receptor beta chain | Authors: | Chill, J.H, Quadt, S.R, Levy, R, Schreiber, G, Anglister, J. | Deposit date: | 2002-11-12 | Release date: | 2003-07-15 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | The human type I interferon receptor. NMR structure reveals the molecular basis of ligand binding. Structure, 11, 2003
|
|
5AXR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5axr by Molmil](/molmil-images/mine/5axr) | |
5B15
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5b15 by Molmil](/molmil-images/mine/5b15) | Crystal Structure of Metallo-beta-Lactamase SMB-1 Bound to Hydrolyzed Doripenem | Descriptor: | (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, Metallo-beta-lactamase, SODIUM ION, ... | Authors: | Wachino, J, Arakawa, Y. | Deposit date: | 2015-11-23 | Release date: | 2016-05-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Crystal Structure of Metallo-beta-Lactamase SMB-1 Bound to Hydrolyzed Doripenem To Be Published
|
|
5MNQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mnq by Molmil](/molmil-images/mine/5mnq) | Cationic trypsin in complex with a derivative of N-amidinopiperidine | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.337 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
|
|
8DSF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dsf by Molmil](/molmil-images/mine/8dsf) | Structure of cIAP1 with BCCov | Descriptor: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form, Baculoviral IAP repeat-containing protein 2, ZINC ION | Authors: | Schiemer, J.S, Calabrese, M.F. | Deposit date: | 2022-07-22 | Release date: | 2023-03-08 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A covalent BTK ternary complex compatible with targeted protein degradation. Nat Commun, 14, 2023
|
|
7O2Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7o2z by Molmil](/molmil-images/mine/7o2z) | Crystal structure of the anti-PAS Fab 2.2 in complex with its epitope peptide | Descriptor: | CHLORIDE ION, P/A#1 epitope peptide, anti-PAS Fab 2.2 chimeric heavy chain, ... | Authors: | Schilz, J, Schiefner, A, Skerra, A. | Deposit date: | 2021-04-01 | Release date: | 2021-07-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Molecular recognition of structurally disordered Pro/Ala-rich sequences (PAS) by antibodies involves an Ala residue at the hot spot of the epitope. J.Mol.Biol., 433, 2021
|
|
5B1U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5b1u by Molmil](/molmil-images/mine/5b1u) | Crystal Structure of Metallo-beta-Lactamase SMB-1 Bound to Hydrolyzed Imipenem | Descriptor: | (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid, Metallo-beta-lactamase, SODIUM ION, ... | Authors: | Wachino, J, Arakawa, Y. | Deposit date: | 2015-12-20 | Release date: | 2016-05-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Crystal Structure of Metallo-beta-Lactamase SMB-1 Bound to Hydrolyzed Imipenem To be published
|
|
5AXO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5axo by Molmil](/molmil-images/mine/5axo) | Crystal Structure of Metallo-beta-Lactamase SMB-1 Bound to Hydrolyzed Meropenem | Descriptor: | (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoy l)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Metallo-beta-lactamase, ... | Authors: | Wachino, J, Arakawa, Y. | Deposit date: | 2015-07-31 | Release date: | 2016-05-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Crystal Structure of Metallo-beta-Lactamase SMB-1 Bound to Hydrolyzed Meropenem To Be Published
|
|
1N6U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1n6u by Molmil](/molmil-images/mine/1n6u) | NMR structure of the interferon-binding ectodomain of the human interferon receptor | Descriptor: | Interferon-alpha/beta receptor beta chain | Authors: | Chill, J.H, Quadt, S.R, Levy, R, Schreiber, G, Anglister, J. | Deposit date: | 2002-11-12 | Release date: | 2003-07-15 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | The human type I interferon receptor. NMR structure reveals the molecular basis of ligand binding. Structure, 11, 2003
|
|
5DR4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dr4 by Molmil](/molmil-images/mine/5dr4) | Endothiapepsin in complex with fragment 231 | Descriptor: | 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
8DSO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dso by Molmil](/molmil-images/mine/8dso) | Structure of cIAP1, BTK and BCCov | Descriptor: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form, Baculoviral IAP repeat-containing protein 2, Tyrosine-protein kinase BTK, ... | Authors: | Schiemer, J.S, Calabrese, M.F. | Deposit date: | 2022-07-22 | Release date: | 2023-03-08 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.334 Å) | Cite: | A covalent BTK ternary complex compatible with targeted protein degradation. Nat Commun, 14, 2023
|
|
8I52
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8i52 by Molmil](/molmil-images/mine/8i52) | |
1MYL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1myl by Molmil](/molmil-images/mine/1myl) | |
5MN1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mn1 by Molmil](/molmil-images/mine/5mn1) | Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 100 K) | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-12 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.79 Å) | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5MNH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mnh by Molmil](/molmil-images/mine/5mnh) | Cationic trypsin in complex with benzamidine (deuterated sample at 295 K) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.93 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
|
|
5MNO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mno by Molmil](/molmil-images/mine/5mno) | Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 295 K) | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.96 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
|
|
5MNY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mny by Molmil](/molmil-images/mine/5mny) | Neutron structure of cationic trypsin in complex with aniline | Descriptor: | CALCIUM ION, Cationic trypsin, phenylazanium | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.43 Å) | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5MO1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mo1 by Molmil](/molmil-images/mine/5mo1) | Neutron structure of cationic trypsin in complex with benzylamine | Descriptor: | (phenylmethyl)azanium, CALCIUM ION, Cationic trypsin | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.491 Å) | Cite: | Neutron structure of cationic trypsin in complex with benzylamine to be published
|
|
5MOQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5moq by Molmil](/molmil-images/mine/5moq) | Joint X-ray/neutron structure of cationic trypsin in complex with benzamidine | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2018-02-28 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (0.93 Å), X-RAY DIFFRACTION | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
|
|
5MNB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mnb by Molmil](/molmil-images/mine/5mnb) | Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 295 K) | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.939 Å) | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5AYA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5aya by Molmil](/molmil-images/mine/5aya) | |
5MOP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mop by Molmil](/molmil-images/mine/5mop) | Joint X-ray/neutron structure of cationic trypsin in its apo form | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2018-01-17 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (0.99 Å), X-RAY DIFFRACTION | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
|
|
5MNC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mnc by Molmil](/molmil-images/mine/5mnc) | Cationic trypsin in complex with aniline (deuterated sample at 100 K) | Descriptor: | ANILINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.916 Å) | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5MNK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mnk by Molmil](/molmil-images/mine/5mnk) | |