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PDB: 1787 results

7NGM
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BU of 7ngm by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: 4-methyl-~{N}-[(1~{R})-1-phenylethyl]piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGI
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BU of 7ngi by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-[2-(2-fluorophenyl)ethyl]-4-methyl-piperidine-1-carboxamide
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGY
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BU of 7ngy by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: 4-methyl-~{N}-[(~{E})-oct-5-enyl]piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGW
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BU of 7ngw by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-(4-hydroxyphenyl)-4-methyl-piperidine-1-carboxamide
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
4YU1
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BU of 4yu1 by Molmil
Human Aldose Reductase complexed with Schl12134 (3-[5-(3-nitrophenyl)-2-thienyl]propanoic acid) at 1.02 A
Descriptor: 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Rechlin, C, Heine, A, Klebe, G.
Deposit date:2015-03-18
Release date:2016-03-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
To Be Published
7AA1
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BU of 7aa1 by Molmil
Structural comparison of cellular retinoic acid binding proteins I and II in the presence and absence of natural and synthetic ligands
Descriptor: 4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid, Cellular retinoic acid-binding protein 2
Authors:Tomlinson, C.W.E, Cornish, K.A.S, Pohl, E.
Deposit date:2020-09-02
Release date:2021-02-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Structure-functional relationship of cellular retinoic acid-binding proteins I and II interacting with natural and synthetic ligands.
Acta Crystallogr D Struct Biol, 77, 2021
7A9Z
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BU of 7a9z by Molmil
Structural comparison of cellular retinoic acid binding protein I and II in the presence and absence of natural and synthetic ligands
Descriptor: 4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid, Cellular retinoic acid-binding protein 1
Authors:Tomlinson, C.W.E, Cornish, K.A.S, Pohl, E.
Deposit date:2020-09-02
Release date:2021-02-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Structure-functional relationship of cellular retinoic acid-binding proteins I and II interacting with natural and synthetic ligands.
Acta Crystallogr D Struct Biol, 77, 2021
7AA0
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BU of 7aa0 by Molmil
Structural comparison of cellular retinoic acid binding protein I and II in the presence and absence of natural and synthetic ligands
Descriptor: (~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid, Cellular retinoic acid-binding protein 2
Authors:Tomlinson, C.W.E, Cornish, K.A.S, Pohl, E.
Deposit date:2020-09-02
Release date:2021-02-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Structure-functional relationship of cellular retinoic acid-binding proteins I and II interacting with natural and synthetic ligands.
Acta Crystallogr D Struct Biol, 77, 2021
7A9Y
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BU of 7a9y by Molmil
Structural comparison of cellular retinoic acid binding protein I and II in the presence and absence of natural and synthetic ligands
Descriptor: Cellular retinoic acid-binding protein 1, GLYCEROL, MYRISTIC ACID, ...
Authors:Tomlinson, C.W.E, Cornish, K.A.S, Pohl, E.
Deposit date:2020-09-02
Release date:2021-02-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Structure-functional relationship of cellular retinoic acid-binding proteins I and II interacting with natural and synthetic ligands.
Acta Crystallogr D Struct Biol, 77, 2021
6MHR
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BU of 6mhr by Molmil
Structure of the human 4-1BB / Urelumab Fab complex
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, MALONATE ION, ...
Authors:Kimberlin, C.R, Chin, S.M, Roe-Zurz, Z, Xu, A, Yang, Y.
Deposit date:2018-09-18
Release date:2018-11-21
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of the 4-1BB/4-1BBL complex and distinct binding and functional properties of utomilumab and urelumab.
Nat Commun, 9, 2018
6MI2
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BU of 6mi2 by Molmil
Structure of the human 4-1BB / Utomilumab Fab complex
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, SULFATE ION, ...
Authors:Kimberlin, C.R, Chin, S.M, Roe-Zurz, Z, Xu, A, Yang, Y.
Deposit date:2018-09-19
Release date:2018-11-21
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Structure of the 4-1BB/4-1BBL complex and distinct binding and functional properties of utomilumab and urelumab.
Nat Commun, 9, 2018
6MGP
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BU of 6mgp by Molmil
Structure of human 4-1BB / 4-1BBL complex
Descriptor: ACETATE ION, GLYCEROL, Tumor necrosis factor ligand superfamily member 9, ...
Authors:Kimberlin, C.R, Chin, S.M, Roe-Zurz, Z, Xu, A, Yang, Y.
Deposit date:2018-09-14
Release date:2018-11-14
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Structure of the 4-1BB/4-1BBL complex and distinct binding and functional properties of utomilumab and urelumab
Nat Commun, 9, 2018
6MGE
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BU of 6mge by Molmil
Structure of human 4-1BBL
Descriptor: GLYCEROL, PHOSPHATE ION, Tumor necrosis factor ligand superfamily member 9
Authors:Kimberlin, C.R, Chin, S.M, Roe-Zurz, Z, Xu, A, Yang, Y.
Deposit date:2018-09-13
Release date:2018-11-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structure of the 4-1BB/4-1BBL complex and distinct binding and functional properties of utomilumab and urelumab.
Nat Commun, 9, 2018
5WLR
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BU of 5wlr by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
Descriptor: 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, Carbonic Anhydrase IX-mimic, GLYCEROL, ...
Authors:Lomelino, C.L, Andring, J.T, McKenna, R.
Deposit date:2017-07-27
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs
To Be Published
6MBY
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BU of 6mby by Molmil
Carbonic Anhydrase II in complex with Ferulic Acid
Descriptor: 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Lomelino, C.L, McKenna, R.
Deposit date:2018-08-30
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.496 Å)
Cite:Carbonic anhydrase II in complex with carboxylic acid-based inhibitors.
Acta Crystallogr F Struct Biol Commun, 75, 2019
6MBV
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BU of 6mbv by Molmil
Carbonic Anhydrase II in complex with Nicotinic Acid
Descriptor: Carbonic anhydrase 2, GLYCEROL, NICOTINIC ACID, ...
Authors:Lomelino, C.L, McKenna, R.
Deposit date:2018-08-30
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.695 Å)
Cite:Carbonic anhydrase II in complex with carboxylic acid-based inhibitors.
Acta Crystallogr F Struct Biol Commun, 75, 2019
5WLU
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BU of 5wlu by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
Descriptor: 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, Carbonic Anhydrase IX-mimic, ZINC ION
Authors:Lomelino, C.L, Andring, J.T, McKenna, R.
Deposit date:2017-07-27
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs
To Be Published
5WLV
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BU of 5wlv by Molmil
Carbonic Anhydrase II in complex with aryloxy-2-hydroxypropylammine sulfonamide
Descriptor: 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Lomelino, C.L, Andring, J.T, McKenna, R.
Deposit date:2017-07-27
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
J. Med. Chem., 61, 2018
5WLT
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BU of 5wlt by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
Descriptor: 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Lomelino, C.L, Andring, J.T, McKenna, R.
Deposit date:2017-07-27
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
J. Med. Chem., 61, 2018
6O2U
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BU of 6o2u by Molmil
Crystal structure of the SARAF luminal domain
Descriptor: Store-operated calcium entry-associated regulatory factor
Authors:Kimberlin, C.R, Minor, D.L.
Deposit date:2019-02-24
Release date:2019-05-29
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:SARAF Luminal Domain Structure Reveals a Novel Domain-Swapped beta-Sandwich Fold Important for SOCE Modulation.
J.Mol.Biol., 431, 2019
6O2V
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BU of 6o2v by Molmil
Crystal structure of the SARAF luminal domain Cys-lock mutant monomer
Descriptor: FORMIC ACID, GLYCEROL, Store-operated calcium entry-associated regulatory factor
Authors:Kimberlin, C.R, Minor, D.L.
Deposit date:2019-02-24
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:SARAF Luminal Domain Structure Reveals a Novel Domain-Swapped beta-Sandwich Fold Important for SOCE Modulation.
J.Mol.Biol., 431, 2019
6O2W
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BU of 6o2w by Molmil
Crystal structure of the SARAF luminal domain Cys-lock mutant dimer
Descriptor: GLYCEROL, Store-operated calcium entry-associated regulatory factor
Authors:Kimberlin, C.R, Minor, D.L.
Deposit date:2019-02-24
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.101 Å)
Cite:SARAF Luminal Domain Structure Reveals a Novel Domain-Swapped beta-Sandwich Fold Important for SOCE Modulation.
J.Mol.Biol., 431, 2019
6HKR
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BU of 6hkr by Molmil
Human Cellular Retinoic Acid Binding Protein II (CRABPII) with bound synthetic retinoid DC271.
Descriptor: 1,2-ETHANEDIOL, 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid, Cellular retinoic acid-binding protein 2, ...
Authors:Tomlinson, C, Chisholm, D, Whiting, A, Pohl, E.
Deposit date:2018-09-07
Release date:2018-11-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Novel Fluorescence Competition Assay for Retinoic Acid Binding Proteins.
ACS Med Chem Lett, 9, 2018
1AG1
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BU of 1ag1 by Molmil
MONOHYDROGEN PHOSPHATE BINDING TO TRYPANOSOMAL TRIOSEPHOSPHATE ISOMERASE
Descriptor: PHOSPHATE ION, TRIOSEPHOSPHATE ISOMERASE
Authors:Verlinde, C.L.M.J, Hol, W.G.J.
Deposit date:1997-03-28
Release date:1997-06-16
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Anion binding at the active site of trypanosomal triosephosphate isomerase. Monohydrogen phosphate does not mimic sulphate.
Eur.J.Biochem., 198, 1991
7OXX
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BU of 7oxx by Molmil
CrabP2 mutant R30AK31A
Descriptor: Cellular retinoic acid-binding protein 2, SODIUM ION
Authors:Tomlinson, C.W.E, Basle, A, Pohl, E.
Deposit date:2021-06-23
Release date:2022-07-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Structural requirements for the specific binding of CRABP2 to cyclin D3
To Be Published

224004

PDB entries from 2024-08-21

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