5P2P
 
 | | X-RAY STRUCTURE OF PHOSPHOLIPASE A2 COMPLEXED WITH A SUBSTRATE-DERIVED INHIBITOR | | Descriptor: | CALCIUM ION, PHOSPHOLIPASE A2, PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER | | Authors: | Dijkstra, B.W, Thunnissen, M.M.G.M, Kalk, K.H, Drenth, J. | | Deposit date: | 1990-09-01 | | Release date: | 1991-10-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray structure of phospholipase A2 complexed with a substrate-derived inhibitor.
Nature, 347, 1990
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5PTI
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5PTP
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5Q0E
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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4YUD
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6VS4
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7OCX
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7NRW
 | | Human myelin protein P2 mutant M114T | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Myelin P2 protein, ... | | Authors: | Uusitalo, M, Ruskamo, S, Kursula, P. | | Deposit date: | 2021-03-04 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Human myelin protein P2: from crystallography to time-lapse membrane imaging and neuropathy-associated variants.
Febs J., 288, 2021
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7NTP
 | | Human myelin P2 mutant V115A | | Descriptor: | Myelin P2 protein, PALMITIC ACID | | Authors: | Uusitalo, M, Ruskamo, S, Kursula, P. | | Deposit date: | 2021-03-10 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Human myelin protein P2: from crystallography to time-lapse membrane imaging and neuropathy-associated variants.
Febs J., 288, 2021
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6VZK
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7NSR
 | | Myelin protein P2 I50del | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Myelin P2 protein, ... | | Authors: | Uusitalo, M, Ruskamo, S, Kursula, P. | | Deposit date: | 2021-03-08 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Human myelin protein P2: from crystallography to time-lapse membrane imaging and neuropathy-associated variants.
Febs J., 288, 2021
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7O60
 | | Crystal structure of human myelin protein P2 at room temperature from joint X-ray and neutron refinement. | | Descriptor: | CITRIC ACID, Myelin P2 protein, PALMITIC ACID | | Authors: | Laulumaa, S, Blakeley, M.P, Kursula, P. | | Deposit date: | 2021-04-09 | | Release date: | 2021-09-01 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | Cite: | Human myelin protein P2: from crystallography to time-lapse membrane imaging and neuropathy-associated variants.
Febs J., 288, 2021
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6WAX
 | | C-terminal SH2 domain of p120RasGAP | | Descriptor: | 1,2-ETHANEDIOL, Ras GTPase-activating protein 1, SULFATE ION | | Authors: | Jaber Chehayeb, R, Wang, J, Stiegler, A.L, Boggon, T.J. | | Deposit date: | 2020-03-26 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The GTPase-activating protein p120RasGAP has an evolutionarily conserved "FLVR-unique" SH2 domain.
J.Biol.Chem., 295, 2020
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7NR3
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M. | | Deposit date: | 2021-03-02 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NR9
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7NR8
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | O'Reilly, M, Cleasby, A. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.627 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NR5
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.766 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7O2V
 | | AURORA KINASE A IN COMPLEX WITH THE AUR-A/PDK1 INHIBITOR VI8 | | Descriptor: | 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide, Aurora kinase A | | Authors: | Garau, G. | | Deposit date: | 2021-03-31 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Development of potent dual PDK1/AurA kinase inhibitors for cancer therapy: Lead-optimization, structural insights, and ADME-Tox profile.
Eur.J.Med.Chem., 226, 2021
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6VXU
 | | Structure of Human Vaccinia-related Kinase 1 (VRK1) bound to ACH471 | | Descriptor: | (7R)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, (7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, GLYCEROL, ... | | Authors: | dos Reis, C.V, Dutra, L.A, Gama, F.H, Mascarello, A, Azevedo, H, Guimaraes, C.R, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-24 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of Human Vaccinia-related Kinase 1 (VRK1) bound to ACH471
To Be Published
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6W12
 | | Crystal Structure of the Carbohydrate Recognition Domain of the Human Macrophage Galactose C-Type Lectin Bound to the Tumor-Associated Tn Antigen | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, C-type lectin domain family 10 member A, CALCIUM ION, ... | | Authors: | Birrane, G, Murphy, P.V, Gabba, A, Luz, J.G. | | Deposit date: | 2020-03-03 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of the Carbohydrate Recognition Domain of the Human Macrophage Galactose C-Type Lectin Bound to GalNAc and the Tumor-Associated Tn Antigen.
Biochemistry, 60, 2021
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6W6Q
 | | WT HTLV-1 Protease in Complex with Darunavir (DRV) | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HTLV-1 Protease | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2020-03-17 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | To Be Determined
To Be Published
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6W6T
 | | WT HIV-1 Protease in Complex with Phosphonated UMass6 (PU6) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2020-03-17 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | To Be Determined
To Be Published
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6W6R
 | | WT HTLV-1 Protease in Complex with UMass6 (UM6) | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, HTLV-1 Protease | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2020-03-17 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | To Be Determined
To Be Published
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6W6S
 | | WT HTLV-1 Protease in Complex with Phosphonated UMass6 (PU6) | | Descriptor: | HTLV-1 Protease, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2020-03-17 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | To Be Determined
To Be Published
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7O7K
 | | Crystal structure of the human DYRK1A kinase domain bound to abemaciclib | | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kaltheuner, I.H, Anand, K, Geyer, M. | | Deposit date: | 2021-04-13 | | Release date: | 2021-11-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Abemaciclib is a potent inhibitor of DYRK1A and HIP kinases involved in transcriptional regulation.
Nat Commun, 12, 2021
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