3LK2
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![BU of 3lk2 by Molmil](/molmil-images/mine/3lk2) | Crystal structure of CapZ bound to the uncapping motif from CARMIL | Descriptor: | F-actin-capping protein subunit alpha-1, F-actin-capping protein subunit beta isoforms 1 and 2, Leucine-rich repeat-containing protein 16A | Authors: | Hernandez-Valladares, M, Kim, T, Kannan, B, Tung, A, Aguda, A.H, Larsson, M, Cooper, J.A, Robinson, R.C. | Deposit date: | 2010-01-27 | Release date: | 2010-04-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural characterization of a capping protein interaction motif defines a family of actin filament regulators. Nat.Struct.Mol.Biol., 17, 2010
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5KRM
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![BU of 5krm by Molmil](/molmil-images/mine/5krm) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the A-CD ring estrogen, (1S,7aS)-5-(2,5-difluoro-4-hydroxyphenyl)-7a-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol | Descriptor: | (1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5KR9
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![BU of 5kr9 by Molmil](/molmil-images/mine/5kr9) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Coumestrol | Descriptor: | Coumestrol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-02-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5KRK
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![BU of 5krk by Molmil](/molmil-images/mine/5krk) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4'-((5-bromo-2,3-dihydro-1H-inden-1-ylidene)methylene)diphenol | Descriptor: | 4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.391 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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3LGK
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![BU of 3lgk by Molmil](/molmil-images/mine/3lgk) | D99N Epi-isozizaene synthase | Descriptor: | Epi-isozizaene synthase, SULFATE ION | Authors: | Aaron, J.A, Lin, X, Cane, D.E, Christianson, D.W. | Deposit date: | 2010-01-20 | Release date: | 2010-02-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.892 Å) | Cite: | Structure of Epi-Isozizaene Synthase from Streptomyces coelicolor A3(2), a Platform for New Terpenoid Cyclization Templates Biochemistry, 49, 2010
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3L82
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![BU of 3l82 by Molmil](/molmil-images/mine/3l82) | X-ray Crystal structure of TRF1 and Fbx4 complex | Descriptor: | F-box only protein 4, Telomeric repeat-binding factor 1 | Authors: | Zeng, Z.X, Wang, W, Yang, Y.T, Chen, Y, Yang, X.M, Diehl, J.A, Liu, X.D, Lei, M. | Deposit date: | 2009-12-29 | Release date: | 2010-03-09 | Last modified: | 2013-09-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Basis of Selective Ubiquitination of TRF1 by SCF(Fbx4) Dev.Cell, 18, 2010
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6TP4
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![BU of 6tp4 by Molmil](/molmil-images/mine/6tp4) | Crystal structure of the Orexin-1 receptor in complex with ACT-462206 | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-12 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.011 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
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6TPG
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![BU of 6tpg by Molmil](/molmil-images/mine/6tpg) | Crystal structure of the Orexin-2 receptor in complex with EMPA at 2.74 A resolution | Descriptor: | N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-13 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.741 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
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5KRJ
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![BU of 5krj by Molmil](/molmil-images/mine/5krj) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an a-naphthyl Substituted OBHS derivative | Descriptor: | Estrogen receptor, NCOA2, naphthalen-1-yl (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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3LTS
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![BU of 3lts by Molmil](/molmil-images/mine/3lts) | Crystal structure of the mutant V182A,I199A of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with inhibitor BMP | Descriptor: | 6-HYDROXYURIDINE-5'-PHOSPHATE, Orotidine 5'-phosphate decarboxylase | Authors: | Fedorov, A.A, Fedorov, E.V, Wood, B.M, Gerlt, J.A, Almo, S.C. | Deposit date: | 2010-02-16 | Release date: | 2010-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.428 Å) | Cite: | Conformational changes in orotidine 5'-monophosphate decarboxylase: "remote" residues that stabilize the active conformation. Biochemistry, 49, 2010
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3LHZ
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![BU of 3lhz by Molmil](/molmil-images/mine/3lhz) | Crystal structure of the mutant V201A of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with inhibitor BMP | Descriptor: | 1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID, Orotidine 5'-phosphate decarboxylase | Authors: | Fedorov, A.A, Fedorov, E.V, Wood, B.M, Gerlt, J.A, Almo, S.C. | Deposit date: | 2010-01-23 | Release date: | 2010-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Conformational changes in orotidine 5'-monophosphate decarboxylase: "remote" residues that stabilize the active conformation. Biochemistry, 49, 2010
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6T98
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![BU of 6t98 by Molmil](/molmil-images/mine/6t98) | Trypanothione Reductase from Leishmania infantum in complex with 9a | Descriptor: | 4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Carriles, A.A, Hermoso, J.A. | Deposit date: | 2019-10-26 | Release date: | 2020-11-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity. Eur.J.Med.Chem., 244, 2022
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6TP6
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![BU of 6tp6 by Molmil](/molmil-images/mine/6tp6) | Crystal structure of the Orexin-1 receptor in complex with filorexant | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CHLORIDE ION, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-12 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.338 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
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6TQ4
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![BU of 6tq4 by Molmil](/molmil-images/mine/6tq4) | Crystal structure of the Orexin-1 receptor in complex with Compound 16 | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 2-[1-(phenylsulfonyl)-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzoxazole, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-16 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.299 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
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3LHV
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![BU of 3lhv by Molmil](/molmil-images/mine/3lhv) | Crystal structure of the mutant V182A.I199A.V201A of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with inhibitor BMP | Descriptor: | 1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID, Orotidine 5'-phosphate decarboxylase | Authors: | Fedorov, A.A, Fedorov, E.V, Wood, B.M, Gerlt, J.A, Almo, S.C. | Deposit date: | 2010-01-23 | Release date: | 2010-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Conformational changes in orotidine 5'-monophosphate decarboxylase: "remote" residues that stabilize the active conformation. Biochemistry, 49, 2010
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3LQE
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![BU of 3lqe by Molmil](/molmil-images/mine/3lqe) | |
3LK3
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![BU of 3lk3 by Molmil](/molmil-images/mine/3lk3) | Crystal structure of CapZ bound to the CPI and CSI uncapping motifs from CARMIL | Descriptor: | F-actin-capping protein subunit alpha-1, F-actin-capping protein subunit beta isoforms 1 and 2, Leucine-rich repeat-containing protein 16A | Authors: | Hernandez-Valladares, M, Kim, T, Kannan, B, Tung, A, Cooper, J.A, Robinson, R.C. | Deposit date: | 2010-01-27 | Release date: | 2010-04-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Structural characterization of a capping protein interaction motif defines a family of actin filament regulators. Nat.Struct.Mol.Biol., 17, 2010
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3LHY
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![BU of 3lhy by Molmil](/molmil-images/mine/3lhy) | Crystal structure of the mutant I199A of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with inhibitor BMP | Descriptor: | 1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID, Orotidine 5'-phosphate decarboxylase | Authors: | Fedorov, A.A, Fedorov, E.V, Wood, B.M, Gerlt, J.A, Almo, S.C. | Deposit date: | 2010-01-23 | Release date: | 2010-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Conformational changes in orotidine 5'-monophosphate decarboxylase: "remote" residues that stabilize the active conformation. Biochemistry, 49, 2010
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6T95
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![BU of 6t95 by Molmil](/molmil-images/mine/6t95) | Trypanothione Reductase from Leismania infantum in complex with 4a | Descriptor: | 1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Carriles, A.A, Hermoso, J.A. | Deposit date: | 2019-10-25 | Release date: | 2020-11-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity. Eur.J.Med.Chem., 244, 2022
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5KRC
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![BU of 5krc by Molmil](/molmil-images/mine/5krc) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Zearalenone | Descriptor: | (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-02-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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6T97
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![BU of 6t97 by Molmil](/molmil-images/mine/6t97) | Trypanothione Reductase from Leismania infantum in complex with TRL190 | Descriptor: | 4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Carriles, A, Hermoso, J.A. | Deposit date: | 2019-10-26 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Scaffold hopping identifies new triazole-and triazolium-based inhibitors of Leishmania infantum Trypanothione Reductase with potent and selective antileishmanial activity To Be Published
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3LTP
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![BU of 3ltp by Molmil](/molmil-images/mine/3ltp) | Crystal structure of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with inhibitor BMP | Descriptor: | 6-HYDROXYURIDINE-5'-PHOSPHATE, Orotidine 5'-phosphate decarboxylase | Authors: | Fedorov, A.A, Fedorov, E.V, Wood, B.M, Gerlt, J.A, Almo, S.C. | Deposit date: | 2010-02-16 | Release date: | 2010-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Conformational changes in orotidine 5'-monophosphate decarboxylase: "remote" residues that stabilize the active conformation. Biochemistry, 49, 2010
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5KRF
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![BU of 5krf by Molmil](/molmil-images/mine/5krf) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Dynamic WAY derivative, 1a | Descriptor: | 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol, Estrogen receptor, KHKILHRLLQDSSS Peptide | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-02-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.193 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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6TOS
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![BU of 6tos by Molmil](/molmil-images/mine/6tos) | Crystal structure of the Orexin-1 receptor in complex with GSK1059865 | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-11 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
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3LQ5
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![BU of 3lq5 by Molmil](/molmil-images/mine/3lq5) | Structure of CDK9/CyclinT in complex with S-CR8 | Descriptor: | (2S)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol, Cell division protein kinase 9, Cyclin-T1 | Authors: | Hole, A.J, Endicott, J.A, Baumli, S. | Deposit date: | 2010-02-08 | Release date: | 2011-01-19 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | CDK Inhibitors Roscovitine and CR8 Trigger Mcl-1 Down-Regulation and Apoptotic Cell Death in Neuroblastoma Cells Genes Cancer, 1, 2010
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