7MSA
| GDC-9545 in complex with estrogen receptor alpha | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F. | Deposit date: | 2021-05-10 | Release date: | 2021-06-02 | Last modified: | 2021-09-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer. J.Med.Chem., 64, 2021
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1B8Y
| X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXED WITH NON-PEPTIDE INHIBITORS: IMPLICATIONS FOR INHIBITOR SELECTIVITY | Descriptor: | CALCIUM ION, PROTEIN (STROMELYSIN-1), SULFATE ION, ... | Authors: | Pavlovsky, A.G, Williams, M.G, Ye, Q.-Z, Ortwine, D.F, Purchase II, C.F, White, A.D, Dhanaraj, V, Roth, B.D, Johnson, L.L, Hupe, D, Humblet, C, Blundell, T.L. | Deposit date: | 1999-02-03 | Release date: | 1999-08-31 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity. Protein Sci., 8, 1999
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1QIA
| CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN | Descriptor: | CALCIUM ION, STROMELYSIN-1, ZINC ION | Authors: | Williams, M.G, Ye, Q.-Z, Molina, F, Johnson, L.L, Ortwine, D.F, Pavlovsky, A.G, Rubin, J.R, Skeean, R.W, White, A.D, Blundell, T.L, Humblet, C, Hupe, D.J, Dhanaraj, V. | Deposit date: | 1999-06-11 | Release date: | 2003-02-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity Protein Sci., 8, 1999
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1QIB
| CRYSTAL STRUCTURE OF GELATINASE A CATALYTIC DOMAIN | Descriptor: | 72 kDa type IV collagenase, CALCIUM ION, ZINC ION | Authors: | Dhanaraj, V, Williams, M.G, Ye, Q.-Z, Molina, F, Johnson, L.L, Ortwine, D.F, Pavlovsky, A, Rubin, J.R, Skeean, R.W, White, A.D, Humblet, C, Hupe, D.J, Blundell, T.L. | Deposit date: | 1999-06-11 | Release date: | 1999-11-19 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | X-ray structure of gelatinase A catalytic domain complexed with a hydroxamate inhibitor Croatica Chemica Acta, 72, 1999
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1QIC
| CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN | Descriptor: | CALCIUM ION, PROTEIN (STROMELYSIN-1), ZINC ION | Authors: | Williams, M.G, Ye, Q.-Z, Molina, F, Johnson, L.L, Ortwine, D.F, Pavlovsky, A.G, Rubin, J.R, Skeean, R.W, White, A.D, Blundell, T.L, Humblet, C, Hupe, D.J, Dhanaraj, V. | Deposit date: | 1999-06-11 | Release date: | 2003-02-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity Protein Sci., 8, 1999
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6DF6
| Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab | Descriptor: | (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, GLYCEROL | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | Deposit date: | 2018-05-14 | Release date: | 2019-02-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha. Bioorg. Med. Chem. Lett., 29, 2019
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6DFN
| Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, ... | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | Deposit date: | 2018-05-15 | Release date: | 2019-02-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha. Bioorg. Med. Chem. Lett., 29, 2019
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1CIZ
| X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY | Descriptor: | 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID, CALCIUM ION, PROTEIN (STROMELYSIN-1), ... | Authors: | Pavlovsky, A.G, Williams, M.G, Ye, Q.-Z, Ortwine, D.F, Purchase II, C.F, White, A.D, Dhanaraj, V, Roth, B.D, Johnson, L.L, Hupe, D, Humblet, C, Blundell, T.L. | Deposit date: | 1999-04-06 | Release date: | 1999-09-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity. Protein Sci., 8, 1999
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1CAQ
| X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY | Descriptor: | 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID, CALCIUM ION, PROTEIN (STROMELYSIN-1), ... | Authors: | Pavlovsky, A.G, Williams, M.G, Ye, Q.-Z, Ortwine, D.F, Purchase II, C.F, White, A.D, Dhanaraj, V, Roth, B.D, Johnson, L.L, Hupe, D, Humblet, C, Blundell, T.L. | Deposit date: | 1999-02-23 | Release date: | 1999-07-07 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity. Protein Sci., 8, 1999
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2OZR
| MMP13 Catalytic Domain Complexed with 4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzoic acid | Descriptor: | 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID, ACETOHYDROXAMIC ACID, CALCIUM ION, ... | Authors: | Johnson, A.R, Pavlovsky, A.G, Ortwine, D.F, Prior, F, Man, C.-F, Bornemeier, D.A, Banotai, C.A, Mueller, W.T, McConnell, P, Yan, C.H, Baragi, V, Lesch, C, Roark, W.H, Lie, J.J, Fasquelle, V, Wilson, M, Robertson, D, Datta, K, Guzman, R, Han, H.-K, Dyer, R.D. | Deposit date: | 2007-02-27 | Release date: | 2007-07-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects. J.Biol.Chem., 282, 2007
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