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4DUH
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BU of 4duh by Molmil
Crystal structure of 24 kDa domain of E. coli DNA gyrase B in complex with small molecule inhibitor
Descriptor: 4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid, DNA gyrase subunit B
Authors:Brvar, M, Renko, M, Perdih, A, Solmajer, T, Turk, D.
Deposit date:2012-02-22
Release date:2012-08-01
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure-based discovery of substituted 4,5'-bithiazoles as novel DNA gyrase inhibitors.
J.Med.Chem., 55, 2012
5J72
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BU of 5j72 by Molmil
Cwp6 from Clostridium difficile
Descriptor: CALCIUM ION, CHLORIDE ION, CITRIC ACID, ...
Authors:Renko, M, Usenik, A, Turk, D.
Deposit date:2016-04-05
Release date:2017-02-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The CWB2 Cell Wall-Anchoring Module Is Revealed by the Crystal Structures of the Clostridium difficile Cell Wall Proteins Cwp8 and Cwp6.
Structure, 25, 2017
5J6Q
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BU of 5j6q by Molmil
Cwp8 from Clostridium difficile
Descriptor: CHLORIDE ION, Cell wall binding protein cwp8, SULFATE ION
Authors:Renko, M, Usenik, A, Turk, D.
Deposit date:2016-04-05
Release date:2017-02-08
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The CWB2 Cell Wall-Anchoring Module Is Revealed by the Crystal Structures of the Clostridium difficile Cell Wall Proteins Cwp8 and Cwp6.
Structure, 25, 2017
6FXO
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BU of 6fxo by Molmil
Crystal structure of Major Bifunctional Autolysin
Descriptor: Bifunctional autolysin, CHLORIDE ION
Authors:Pintar, S, Turk, D.
Deposit date:2018-03-09
Release date:2019-03-20
Last modified:2020-09-30
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Domain sliding of two Staphylococcus aureus N-acetylglucosaminidases enables their substrate-binding prior to its catalysis.
Commun Biol, 3, 2020
6FXP
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BU of 6fxp by Molmil
Crystal structure of S. aureus glucosaminidase B
Descriptor: CHLORIDE ION, SODIUM ION, TETRAETHYLENE GLYCOL, ...
Authors:Pintar, S, Turk, D.
Deposit date:2018-03-09
Release date:2019-03-20
Last modified:2020-09-30
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Domain sliding of two Staphylococcus aureus N-acetylglucosaminidases enables their substrate-binding prior to its catalysis.
Commun Biol, 3, 2020
8AI7
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BU of 8ai7 by Molmil
Structure of carbamoylated human butyrylcholinesterase upon reaction with 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl N,N-dimethylcarbamate
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-ol, ...
Authors:Brazzolotto, X, Meden, A, Knez, D, Gobec, S, Nachon, F.
Deposit date:2022-07-25
Release date:2023-02-01
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead.
Eur.J.Med.Chem., 247, 2023
8CQK
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BU of 8cqk by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(2-methyl-4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide (Compound 30)
Descriptor: (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M.
Deposit date:2023-03-06
Release date:2023-09-27
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
8CQL
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BU of 8cql by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-methoxy-4-(4-methylthiazol-5-yl)phenyl)ethyl)-1-((S)-2-(1-fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide (Compound 33)
Descriptor: (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[5-fluoranyl-2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M.
Deposit date:2023-03-06
Release date:2023-09-27
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
8CQE
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BU of 8cqe by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(2-methyl-4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide (Compound 37)
Descriptor: (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-7-fluoranyl-6-(4-methyl-1,3-thiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M.
Deposit date:2023-03-06
Release date:2023-09-27
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
6U63
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BU of 6u63 by Molmil
Mcl-1 bound to compound 17
Descriptor: 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Stuckey, J.A.
Deposit date:2019-08-29
Release date:2020-03-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
6U6F
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BU of 6u6f by Molmil
The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21
Descriptor: 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Yang, Y, Stuckey, J.A, Nikolovska-Coleska, Z.
Deposit date:2019-08-29
Release date:2020-03-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
6U65
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BU of 6u65 by Molmil
Mcl-1 bound to compound 19
Descriptor: 1,2-ETHANEDIOL, 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid, ACETATE ION, ...
Authors:Stuckey, J.A.
Deposit date:2019-08-29
Release date:2020-03-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
6U64
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BU of 6u64 by Molmil
Mcl-1 bound to compound 17
Descriptor: 5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Stuckey, J.A.
Deposit date:2019-08-29
Release date:2020-03-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
6U67
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BU of 6u67 by Molmil
Mcl-1 bound to compound 24
Descriptor: 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid, BIPHENYL, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Stuckey, J.A.
Deposit date:2019-08-29
Release date:2020-03-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020

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