6ZBN
 
 | | HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in complex with tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate (IOX4) | | Descriptor: | Egl nine homolog 1, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Figg Jr, W.D, McDonough, M.A, Nakashima, Y, Schofield, C.J. | | Deposit date: | 2020-06-08 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat.
Chemmedchem, 16, 2021
|
|
5BRN
 | | Human HGPRT in complex with (S)-HPEPHx, an acyclic nucleoside phosphonate | | Descriptor: | (2-{[(2S)-1-hydroxy-3-(6-oxo-1,6-dihydro-9H-purin-9-yl)propan-2-yl]oxy}ethyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION | | Authors: | Keough, D.T, Guddat, L.W, Kaiser, M.M, Hockova, D, Wang, T.-H, Janeba, Z. | | Deposit date: | 2015-05-31 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthesis and Evaluation of Novel Acyclic Nucleoside Phosphonates as Inhibitors of Plasmodium falciparum and Human 6-Oxopurine Phosphoribosyltransferases.
Chemmedchem, 10, 2015
|
|
5BSK
 | | Human HGPRT in complex with (S)-HPEPG, an acyclic nucleoside phosphonate | | Descriptor: | (2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION | | Authors: | Keough, D.T, Guddat, L.W, Kaiser, M.M, Hockova, D, Wang, T.-H, Janeba, Z. | | Deposit date: | 2015-06-02 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Synthesis and Evaluation of Novel Acyclic Nucleoside Phosphonates as Inhibitors of Plasmodium falciparum and Human 6-Oxopurine Phosphoribosyltransferases.
Chemmedchem, 10, 2015
|
|
8OYH
 | | X-ray structure of furin (PCSK3) in complex with Guanidinomethyl-Phac-Can-Tle-Can-6-(aminomethyl)-3-amino-isoindol | | Descriptor: | CALCIUM ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Dahms, S.O, Brandstetter, H. | | Deposit date: | 2023-05-04 | | Release date: | 2024-03-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors.
Chemmedchem, 19, 2024
|
|
8OY1
 | |
7NR4
 | | X-RAY STRUCTURE OF PRMT6 IN COMPLEX WITH indazole type inhibitor | | Descriptor: | (2~{S})-2-azanyl-~{N}-[3-[3-(dimethylsulfamoyl)phenyl]-2~{H}-indazol-5-yl]propanamide, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Steuber, H. | | Deposit date: | 2021-03-02 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Rational Design and Synthesis of Selective PRMT4 Inhibitors: A New Chemotype for Development of Cancer Therapeutics*.
Chemmedchem, 16, 2021
|
|
5T66
 | | Crystal Structure of CTX-M-15 with 1C | | Descriptor: | (3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, Beta-lactamase | | Authors: | Cahill, S.T, Brem, J, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2016-09-01 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | Cyclic Boronates Inhibit All Classes of beta-Lactamases.
Antimicrob. Agents Chemother., 61, 2017
|
|
8BDM
 | | VCB in complex with compound 26 | | Descriptor: | (2~{S},4~{R})-~{N}-[[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-19 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.021 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
8BDI
 | | VCB in complex with compound 32 | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-19 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.108 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
8BDN
 | | VCB in complex with compound 23 | | Descriptor: | (2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one, Elongin-B, Elongin-C, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-19 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
8BDS
 | | Ternary complex between VCB, BRD4-BD1 and PROTAC 48 | | Descriptor: | (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-20 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
8BDT
 | | Ternary complex between VCB, BRD4-BD2 and PROTAC 51 | | Descriptor: | (2~{S},4~{R})-~{N}-[(1~{S})-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.A. | | Deposit date: | 2022-10-20 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
6R7S
 | | Human Serum Albumin, complexed with Sulfasalazine | | Descriptor: | 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID, DIMETHYL SULFOXIDE, SULFATE ION, ... | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2019-03-29 | | Release date: | 2020-04-08 | | Last modified: | 2020-05-13 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Resolving Binding Events on the Multifunctional Human Serum Albumin.
Chemmedchem, 15, 2020
|
|
5KDQ
 | | Deoxyhemoglobin in Complex with an Aryloxyalkanoic acid | | Descriptor: | 3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Ahmed, M.H, Omar, A.M, Safo, M.K. | | Deposit date: | 2016-06-08 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Aryloxyalkanoic Acids as Non-Covalent Modifiers of the Allosteric Properties of Hemoglobin.
Molecules, 21, 2016
|
|
4W7M
 | |
8B4W
 | | X-ray structure of furin (PCSK3) in complex with 1H-isoindol-3-amine | | Descriptor: | 1H-isoindol-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Dahms, S.O, Brandstetter, H. | | Deposit date: | 2022-09-21 | | Release date: | 2023-10-04 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors.
Chemmedchem, 19, 2024
|
|
8B4X
 | | X-ray structure of furin (PCSK3) in complex with Guanidinomethyl-Phac-R-Tle-K-6-(aminomethyl)-3-amino-isoindol | | Descriptor: | CALCIUM ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Dahms, S.O, Brandstetter, H. | | Deposit date: | 2022-09-21 | | Release date: | 2023-10-04 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors.
Chemmedchem, 19, 2024
|
|
8B4V
 | | X-ray structure of furin (PCSK3) in complex with benzamidine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, CALCIUM ION, ... | | Authors: | Dahms, S.O, Brandstetter, H. | | Deposit date: | 2022-09-21 | | Release date: | 2023-10-04 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors.
Chemmedchem, 19, 2024
|
|
4URA
 | | Crystal structure of human JMJD2A in complex with compound 14a | | Descriptor: | 1,2-ETHANEDIOL, 2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | | Authors: | Krojer, T, England, K.S, Vollmar, M, Crawley, L, Williams, E, Riesebos, E, Szykowska, A, Burgess-Brown, N, Oppermann, U, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2014-06-27 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Optimisation of a triazolopyridine based histone demethylase inhibitor yields a potent and selective KDM2A (FBXL11) inhibitor.
Medchemcomm, 5, 2014
|
|
4W7K
 | |
5DOG
 | | Crystal structure of human carbonic anhydrase isozyme II with 2-(Benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)thio]benzene- sulfonamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide, BICINE, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2015-09-11 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases.
ChemMedChem, 12, 2017
|
|
3NX8
 | | human cAMP dependent protein kinase in complex with phenol | | Descriptor: | PHENOL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-07-13 | | Release date: | 2011-07-13 | | Last modified: | 2012-02-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
|
|
5OIN
 | | InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide | | Authors: | Convery, M.A. | | Deposit date: | 2017-07-19 | | Release date: | 2018-02-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
|
|
2J9M
 | | Crystal Structure of CDK2 in complex with Macrocyclic Aminopyrimidine | | Descriptor: | 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Schaefer, M, Luecking, U, Siemeister, G, Briem, H, Krueger, M, Lienau, P, Jautelat, R. | | Deposit date: | 2006-11-13 | | Release date: | 2007-11-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Macrocyclic Aminopyrimidines as Multitarget Cdk and Vegf-R Inhibitors with Potent Antiproliferative Activities.
Chemmedchem, 2, 2007
|
|
8BYU
 | | Crystal Structure of HexaBody-CD38 Fab in complex with CD38 | | Descriptor: | 1,2-ETHANEDIOL, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, Fab Heavy Chain, ... | | Authors: | Freier, R, Krapp, S, Hibbert, R.G. | | Deposit date: | 2022-12-14 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Preclinical anti-tumour activity of HexaBody-CD38, a next-generation CD38 antibody with superior complement-dependent cytotoxic activity.
Ebiomedicine, 93, 2023
|
|
