8PQH
 
 | | PDGFRA T674I mutant kinase domain in complex with avapritinib | | Descriptor: | (1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, DI(HYDROXYETHYL)ETHER, Platelet-derived growth factor receptor alpha | | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQI
 | | PDGFRA T674I mutant kinase domain in complex with avapritinib derivative 9 | | Descriptor: | (1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, DI(HYDROXYETHYL)ETHER, Platelet-derived growth factor receptor alpha | | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQA
 | | c-KIT kinase domain in complex with avapritinib derivative 4 | | Descriptor: | 6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine, Mast/stem cell growth factor receptor Kit | | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQF
 | | c-KIT kinase domain in complex with avapritinib derivative 12 | | Descriptor: | Mast/stem cell growth factor receptor Kit, methyl ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate | | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQ9
 | | c-KIT kinase domain in complex with avapritinib | | Descriptor: | (1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit, SULFATE ION | | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQB
 | | c-KIT kinase domain in complex with avapritinib derivative 8 | | Descriptor: | (1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit | | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQG
 | | c-KIT T670I mutated kinase domain in complex with avapritinib | | Descriptor: | (1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit | | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQD
 | | c-KIT kinase domain in complex with avapritinib derivative 10 | | Descriptor: | Mast/stem cell growth factor receptor Kit, ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]ethanamide | | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQK
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1U3V
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1U3U
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1XF0
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) complexed with delta4-androstene-3,17-dione and NADP | | Descriptor: | 4-ANDROSTENE-3-17-DIONE, ACETATE ION, Aldo-keto reductase family 1 member C3, ... | | Authors: | Qiu, W, Zhou, M, Labrie, F, Lin, S.-X. | | Deposit date: | 2004-09-13 | | Release date: | 2004-10-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of the multispecific 17beta-hydroxysteroid dehydrogenase type 5: critical androgen regulation in human peripheral tissues
Mol.Endocrinol., 18, 2004
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5C7J
 | | CRYSTAL STRUCTURE OF NEDD4 WITH A UB VARIANT | | Descriptor: | E3 ubiquitin-protein ligase NEDD4, Polyubiquitin-C | | Authors: | Walker, J.R, Hu, J, Dong, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Tong, Y, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-06-24 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | System-Wide Modulation of HECT E3 Ligases with Selective Ubiquitin Variant Probes.
Mol.Cell, 62, 2016
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1ALB
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1IGV
 | | BOVINE CALBINDIN D9K BINDING MN2+ | | Descriptor: | MANGANESE (II) ION, VITAMIN D-DEPENDENT CALCIUM-BINDING PROTEIN, INTESTINAL | | Authors: | Andersson, E.M. | | Deposit date: | 2001-04-18 | | Release date: | 2001-04-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural basis for the negative allostery between Ca(2+)- and Mg(2+)-binding in the intracellular Ca(2+)-receptor calbindin D9k.
Protein Sci., 6, 1997
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6PF4
 | | Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)phenyl)acetic acid | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase, [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid | | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.854 Å) | | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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6PF3
 | | Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-chlorobenzoic acid | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid, Thymidylate synthase | | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.391 Å) | | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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6PF6
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)terephthalic acid | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid, Thymidylate synthase,Thymidylate synthase | | Authors: | Czyzyk, D.L, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.502 Å) | | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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6PF5
 | | Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase, [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid | | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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8FX4
 | | GC-C-Hsp90-Cdc37 regulatory complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Guanylyl cyclase C, Heat shock protein HSP 90-beta, ... | | Authors: | Caveney, N.A, Garcia, K.C. | | Deposit date: | 2023-01-23 | | Release date: | 2023-07-12 | | Last modified: | 2023-08-23 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structural insight into guanylyl cyclase receptor hijacking of the kinase-Hsp90 regulatory mechanism.
Elife, 12, 2023
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2OMW
 | | Crystal structure of InlA S192N Y369S/mEC1 complex | | Descriptor: | CHLORIDE ION, Epithelial-cadherin, Internalin-A | | Authors: | Wollert, T, Heinz, D.W, Schubert, W.D. | | Deposit date: | 2007-01-23 | | Release date: | 2007-06-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Extending the host range of Listeria monocytogenes by rational protein design.
Cell(Cambridge,Mass.), 129, 2007
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2XYD
 | | human Angiotenisn converting enzyme N-domain in complex with Phosphinic tripeptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ANGIOTENSIN-CONVERTING ENZYME, CHLORIDE ION, ... | | Authors: | Akif, M, Schwager, S.L, Anthony, C.S, Czarny, B, Beau, F, Dive, V, Sturrock, E.D, Acharya, K.R. | | Deposit date: | 2010-11-17 | | Release date: | 2011-05-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Novel Mechanism of Inhibition of Human Angiotensin-I-Converting Enzyme (Ace) by a Highly Specific Phosphinic Tripeptide.
Biochem.J., 436, 2011
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1L1Q
 | | Crystal Structure of APRTase from Giardia lamblia Complexed with 9-deazaadenine | | Descriptor: | 9-DEAZAADENINE, Adenine phosphoribosyltransferase, SULFATE ION | | Authors: | Shi, W, Sarver, A.E, Wang, C.C, Tanaka, K.S, Almo, S.C, Schramm, V.L. | | Deposit date: | 2002-02-19 | | Release date: | 2002-11-27 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Closed Site Complexes of Adenine Phosphoribosyltransferase from Giardia lamblia
Reveal a Mechanism of Ribosyl Migration.
J.Biol.Chem., 277, 2002
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1L1R
 | | Crystal Structure of APRTase from Giardia lamblia Complexed with 9-deazaadenine, Mg2+ and PRPP | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, 9-DEAZAADENINE, Adenine phosphoribosyltransferase, ... | | Authors: | Shi, W, Sarver, A.E, Wang, C.C, Tanaka, K.S, Almo, S.C, Schramm, V.L. | | Deposit date: | 2002-02-19 | | Release date: | 2002-11-27 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Closed Site Complexes of Adenine Phosphoribosyltransferase from Giardia lamblia
Reveal a Mechanism of Ribosyl Migration.
J.Biol.Chem., 277, 2002
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3KRB
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