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7WR7
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BU of 7wr7 by Molmil
Structure of Inhibited-EP
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, Enteropeptidase catalytic light chain, ...
Authors:Yang, X.L, Ding, Z.Y, Huang, H.J.
Deposit date:2022-01-26
Release date:2022-10-26
Last modified:2024-10-30
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Cryo-EM structures reveal the activation and substrate recognition mechanism of human enteropeptidase.
Nat Commun, 13, 2022
7V55
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BU of 7v55 by Molmil
Crystal structure of phospholipase D from Pseudomonas aeruginosa PAO1 using in situ proteolysis
Descriptor: CALCIUM ION, Phospholipase D
Authors:Yang, Y, Li, Z.
Deposit date:2021-08-16
Release date:2022-08-17
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural insights into PA3488-mediated inactivation of Pseudomonas aeruginosa PldA.
Nat Commun, 13, 2022
7V53
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BU of 7v53 by Molmil
Crystal structure of full-length phospholipase D from Pseudomonas aeruginosa PAO1
Descriptor: Phospholipase D
Authors:Yang, Y, Li, Z.
Deposit date:2021-08-16
Release date:2022-08-17
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural insights into PA3488-mediated inactivation of Pseudomonas aeruginosa PldA.
Nat Commun, 13, 2022
6A0A
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BU of 6a0a by Molmil
Structure of a triple-helix region of human collagen type III
Descriptor: collagen type III peptide
Authors:Yang, X, Zhu, Y, Ye, S, Zhang, R.
Deposit date:2018-06-05
Release date:2018-12-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.502 Å)
Cite:Characterization by high-resolution crystal structure analysis of a triple-helix region of human collagen type III with potent cell adhesion activity.
Biochem. Biophys. Res. Commun., 508, 2019
6A0C
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BU of 6a0c by Molmil
Structure of a triple-helix region of human collagen type III
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, collagen type III peptide
Authors:Yang, X, Zhu, Y, Ye, S, Zhang, R.
Deposit date:2018-06-05
Release date:2018-12-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.501 Å)
Cite:Characterization by high-resolution crystal structure analysis of a triple-helix region of human collagen type III with potent cell adhesion activity.
Biochem. Biophys. Res. Commun., 508, 2019
6CHW
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BU of 6chw by Molmil
Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942.
Descriptor: 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, DIMETHYL SULFOXIDE, ...
Authors:Larsen, N.A.
Deposit date:2018-02-23
Release date:2018-03-21
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer.
Cancer Discov, 8, 2018
6CHZ
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BU of 6chz by Molmil
Estrogen Receptor Alpha Y537S bound to antagonist H3B-9224.
Descriptor: 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, Estrogen receptor
Authors:Larsen, N.A.
Deposit date:2018-02-23
Release date:2018-03-21
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer.
Cancer Discov, 8, 2018
8VI1
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BU of 8vi1 by Molmil
Crystal structure of c-Met-D1228N in complex with KIN-7615
Descriptor: Hepatocyte growth factor receptor, N-(3,5-difluoro-4-{[6-(2-hydroxyethoxy)-7-methoxyquinolin-4-yl]oxy}phenyl)-4-methoxypyridine-3-carboxamide
Authors:Ouyang, X, Kania, R, Cox, J.
Deposit date:2024-01-02
Release date:2025-04-02
Last modified:2025-06-25
Method:X-RAY DIFFRACTION (3.11 Å)
Cite:Discovery of KIN-8741, a Highly Selective Type IIb c-Met Kinase Inhibitor with Broad Mutation Coverage and Quality Drug-Like Properties for the Treatment of Cancer.
J.Med.Chem., 68, 2025
4U7Z
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BU of 4u7z by Molmil
Mitogen-Activated Protein Kinase Kinase (MEK1) bound to G805
Descriptor: 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ...
Authors:Robarge, K.D, Ultsch, M.H, Wiesmann, C.
Deposit date:2014-07-31
Release date:2014-09-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.805 Å)
Cite:Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
4U80
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BU of 4u80 by Molmil
MEK 1 kinase bound to G799
Descriptor: 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ...
Authors:Ultsch, M.H, Robarge, K.D, Weismann, C.
Deposit date:2014-07-31
Release date:2014-09-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
9L0Q
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BU of 9l0q by Molmil
The crystal structure of the beta-glucosidase Ks5A7
Descriptor: Beta-glucosidase Ks5A7
Authors:Xie, W, Yang, N.
Deposit date:2024-12-12
Release date:2025-06-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Rational design on the beta-glucosidase Ks5A7 reveals a hidden site for improved enzymatic performance
Food Biosci, 68, 2025
7F3B
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BU of 7f3b by Molmil
cocrystallization of Escherichia coli dihydrofolate reductase (DHFR) and its pyrrolo[3,2-f]quinazoline inhibitor.
Descriptor: 7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine, Dihydrofolate reductase, GLYCEROL
Authors:Wang, H, You, X.F, Yang, X.Y, Li, Y, Hong, W.
Deposit date:2021-06-16
Release date:2022-04-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:The discovery of 1, 3-diamino-7H-pyrrol[3, 2-f]quinazoline compounds as potent antimicrobial antifolates.
Eur.J.Med.Chem., 228, 2022
9LJ3
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BU of 9lj3 by Molmil
Crystal structure of P25
Descriptor: 3-[[4-chloranyl-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[3-[2-[2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethoxy]ethoxy]phenyl]phenyl]methoxy]phenoxy]methyl]benzenecarbonitrile, Programmed cell death 1 ligand 1
Authors:Yang, P, Chen, M.R, Xiao, Y.B.
Deposit date:2025-01-14
Release date:2025-06-25
Last modified:2025-07-09
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Discovery and Crystallography Study of Novel Resorcinol Dibenzyl Ether-Based PD-1/PD-L1 Inhibitors with Improved Drug-like and Pharmacokinetic Properties for Cancer Treatment.
J.Med.Chem., 68, 2025
3DJ3
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BU of 3dj3 by Molmil
Crystal Structure of C-terminal Truncated TIP-1 (6-113)
Descriptor: Tax1-binding protein 3
Authors:Shen, Y.
Deposit date:2008-06-21
Release date:2008-10-21
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis of beta-Catenin Recognition by Tax-interacting Protein-1
J.Mol.Biol., 384, 2008
6LU7
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BU of 6lu7 by Molmil
The crystal structure of COVID-19 main protease in complex with an inhibitor N3
Descriptor: 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
Authors:Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z.
Deposit date:2020-01-26
Release date:2020-02-05
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors.
Nature, 582, 2020
6VNS
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BU of 6vns by Molmil
Crystal structure of TYK2 kinase with compound 13
Descriptor: (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6VNY
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BU of 6vny by Molmil
Crystal structure of TYK2 kinase with compound 10
Descriptor: N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6VNV
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BU of 6vnv by Molmil
Crystal structure of TYK2 kinase with compound 14
Descriptor: (1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6VNX
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BU of 6vnx by Molmil
Crystal structure of TYK2 kinase with compound 19
Descriptor: (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6W8L
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BU of 6w8l by Molmil
Crystal structure of JAK1 kinase with compound 10
Descriptor: N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Tyrosine-protein kinase JAK1
Authors:Vajdos, F.F.
Deposit date:2020-03-20
Release date:2020-04-08
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
3SJ1
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BU of 3sj1 by Molmil
PpcA M58D mutant
Descriptor: (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, CYTOCHROME C7, HEME C, ...
Authors:Pokkuluri, P.R, Schiffer, M.
Deposit date:2011-06-20
Release date:2012-07-04
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Pitfalls in the interpretation of structural changes in mutant proteins from crystal structures.
J.Struct.Funct.Genom., 13, 2012
3SJ0
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BU of 3sj0 by Molmil
PpcA mutant M58S
Descriptor: (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, CYTOCHROME C7, HEME C, ...
Authors:Pokkuluri, P.R, Schiffer, M.
Deposit date:2011-06-20
Release date:2012-07-04
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Pitfalls in the interpretation of structural changes in mutant proteins from crystal structures.
J.Struct.Funct.Genom., 13, 2012
3SJ4
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BU of 3sj4 by Molmil
PpcA mutant M58K
Descriptor: (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, CYTOCHROME C7, HEME C, ...
Authors:Pokkuluri, P.R, Schiffer, M.
Deposit date:2011-06-20
Release date:2012-07-04
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Pitfalls in the interpretation of structural changes in mutant proteins from crystal structures.
J.Struct.Funct.Genom., 13, 2012
3SEL
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BU of 3sel by Molmil
PpcA M58N mutant
Descriptor: (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, CYTOCHROME C7, HEME C, ...
Authors:Pokkuluri, P.R, Schiffer, M.
Deposit date:2011-06-10
Release date:2012-06-27
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Pitfalls in the interpretation of structural changes in mutant proteins from crystal structures.
J.Struct.Funct.Genom., 13, 2012
7FIV
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BU of 7fiv by Molmil
Crystal structure of the complex formed by Wolbachia cytoplasmic incompatibility factors CidA and CidBND1-ND2 from wPip(Tunis)
Descriptor: CidA_I gamma/2 protein, CidB_I b/2 protein
Authors:Xiao, Y.J, Wang, W, Chen, X, Ji, X.Y, Yang, H.T.
Deposit date:2021-08-01
Release date:2022-04-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Crystal Structures of Wolbachia CidA and CidB Reveal Determinants of Bacteria-induced Cytoplasmic Incompatibility and Rescue.
Nat Commun, 13, 2022

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