2OPH
 
 | | Human dipeptidyl peptidase IV in complex with an alpha amino acid inhibitor | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G, Weber, A.E, Duffy, J.L. | | Deposit date: | 2007-01-29 | | Release date: | 2007-05-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 4-Aminophenylalanine and 4-aminocyclohexylalanine derivatives as potent, selective, and orally bioavailable inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 17, 2007
|
|
4QLS
 | | yCP in complex with tripeptidic epoxyketone inhibitor 11 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide, ... | | Authors: | De Bruin, G, Huber, E, Xin, B, Van Rooden, E, Al-Ayed, K, Kim, K, Kisselev, A, Driessen, C, Van der Marel, G, Groll, M, Overkleeft, H. | | Deposit date: | 2014-06-13 | | Release date: | 2014-07-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes
J.Med.Chem., 57, 2014
|
|
2ONC
 | | Crystal structure of human DPP-4 | | Descriptor: | 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Feng, J, Zhang, Z, Wallace, M.B, Stafford, J.A, Kaldor, S.W, Kassel, D.B, Navre, M, Shi, L, Skene, R.J, Asakawa, T, Takeuchi, K, Xu, R, Webb, D.R, Gwaltney, S.L. | | Deposit date: | 2007-01-23 | | Release date: | 2008-03-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of alogliptin: a potent, selective, bioavailable, and efficacious inhibitor of dipeptidyl peptidase IV.
J.Med.Chem., 50, 2007
|
|
8JYG
 | | Crystal structure of Human HPSE1 in complex with inhibitor | | Descriptor: | (5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-(3-phenoxyphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Mima, M, Fujimoto, N, Imai, Y. | | Deposit date: | 2023-07-03 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based lead optimization to improve potency and selectivity of a novel tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid series of heparanase-1 inhibitor.
Bioorg.Med.Chem., 93, 2023
|
|
1EF3
 | | FIDARESTAT BOUND TO HUMAN ALDOSE REDUCTASE | | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, ALDOSE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Oka, M, Matsumoto, Y, Sugiyama, S, Tsuruta, N, Matsushima, M. | | Deposit date: | 2000-02-06 | | Release date: | 2001-02-07 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A potent aldose reductase inhibitor, (2S,4S)-6-fluoro-2', 5'-dioxospiro[chroman-4,4'-imidazolidine]-2-carboxamide (Fidarestat): its absolute configuration and interactions with the aldose reductase by X-ray crystallography.
J.Med.Chem., 43, 2000
|
|
4QLU
 | | yCP in complex with tripeptidic epoxyketone inhibitor 9 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide, ... | | Authors: | de Bruin, G, Huber, E, Xin, B, van Rooden, E, Al-Ayed, K, Kim, K, Kisselev, A, Driessen, C, van der Marel, G, Groll, M, Overkleeft, H. | | Deposit date: | 2014-06-13 | | Release date: | 2014-07-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes
J.Med.Chem., 57, 2014
|
|
1LEK
 | | Crystal Structure of H-2Kbm3 bound to dEV8 | | 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, Beta-2-microglobulin, ... | | Authors: | Luz, J.G, Huang, M, Garcia, K.C, Rudolph, M.G, Apostolopoulos, V, Teyton, L, Wilson, I.A. | | Deposit date: | 2002-04-09 | | Release date: | 2002-06-26 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural comparison of allogeneic and syngeneic T cell receptor-peptide-major histocompatibility complex complexes: a buried alloreactive mutation subtly alters peptide presentation substantially increasing V(beta) Interactions.
J.Exp.Med., 195, 2002
|
|
4OYI
 | | Human solAC Complexed with (4-Amino-furazan-3-yl)-phenyl-methanone | | Descriptor: | (4-azanyl-1,2,5-oxadiazol-3-yl)-phenyl-methanone, Adenylate cyclase type 10, GLYCEROL | | Authors: | Vinkovic, M. | | Deposit date: | 2014-02-12 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of human soluble adenylate cyclase reveals a distinct, highly flexible allosteric bicarbonate binding pocket.
Chemmedchem, 9, 2014
|
|
4OYW
 | | Crystal Structure of Human Soluble Adenylate Cyclase | | Descriptor: | Adenylate cyclase type 10, CHLORIDE ION, GLYCEROL | | Authors: | Vinkovic, M. | | Deposit date: | 2014-02-13 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of human soluble adenylate cyclase reveals a distinct, highly flexible allosteric bicarbonate binding pocket.
Chemmedchem, 9, 2014
|
|
3D83
 | | Crystal structure of P38 kinase in complex with a biphenyl amide inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 14, N-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3-yl}-2-morpholin-4-ylpyridine-4-carboxamide | | Authors: | Somers, D.O. | | Deposit date: | 2008-05-22 | | Release date: | 2008-07-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Biphenyl amide p38 kinase inhibitors 4: DFG-in and DFG-out binding modes.
Bioorg.Med.Chem.Lett., 18, 2008
|
|
4OYM
 | | Human solAC Complexed with (4-Amino-furazan-3-yl)-(3-methoxy-phenyl)-methanone | | Descriptor: | (4-azanyl-1,2,5-oxadiazol-3-yl)-(3-methoxyphenyl)methanone, Adenylate cyclase type 10, GLYCEROL | | Authors: | Vinkovic, M. | | Deposit date: | 2014-02-12 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of human soluble adenylate cyclase reveals a distinct, highly flexible allosteric bicarbonate binding pocket.
Chemmedchem, 9, 2014
|
|
4OYX
 | | Human solAC Complexed with AMPCPP | | Descriptor: | Adenylate cyclase type 10, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Vinkovic, M. | | Deposit date: | 2014-02-13 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structure of human soluble adenylate cyclase reveals a distinct, highly flexible allosteric bicarbonate binding pocket.
Chemmedchem, 9, 2014
|
|
8F0F
 | | HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-11-02 | | Release date: | 2023-02-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies.
Bioorg.Med.Chem.Lett., 83, 2023
|
|
4OYZ
 | | Human solAC Complexed with Bicarbonate | | Descriptor: | Adenylate cyclase type 10, BICARBONATE ION, GLYCEROL | | Authors: | Vinkovic, M. | | Deposit date: | 2014-02-13 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal structure of human soluble adenylate cyclase reveals a distinct, highly flexible allosteric bicarbonate binding pocket.
Chemmedchem, 9, 2014
|
|
2RGU
 | | Crystal structure of complex of human DPP4 and inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-d ione, Dipeptidyl peptidase 4 | | Authors: | Nar, H, Himmelsbach, F, Eckhardt, M. | | Deposit date: | 2007-10-05 | | Release date: | 2007-11-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 8-(3-(R)-Aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydropurine-2,6-dione (BI 1356), a Highly Potent, Selective, Long-Acting, and Orally Bioavailable DPP-4 Inhibitor for the Treatment of Type 2 Diabetes.
J.Med.Chem., 50, 2007
|
|
7ZZ9
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
|
|
7ZZA
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
|
|
7ZZC
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylsulfonylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
|
|
7ZZF
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | (1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-18,20-dione, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
|
|
7ZZ7
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
|
|
7ZZH
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | (1~{R},22~{R},23~{S},24~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-23,24-bis(oxidanyl)-25-oxa-2,4,6,9,14,17,20-heptazatetracyclo[20.2.1.0^{2,10}.0^{3,8}]pentacosa-3(8),4,6,9-tetraen-11-yne-16,19-dione, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
|
|
7ZZG
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | (1~{R},24~{R},25~{S},26~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
|
|
7ZZJ
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | (1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-16,20-dione, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
|
|
7ZZD
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
|
|
7ZZB
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
|
|
