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5XTJ
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Mannanase(RmMan134A)
分子名称: Endo beta-1,4-mannanase
著者Jiang, Z.Q, You, X, Huang, P.
登録日2017-06-19
公開日2018-06-27
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Structural and biochemical insights into the substrate-binding mechanism of a novel glycoside hydrolase family 134 beta-mannanase.
Biochim Biophys Acta Gen Subj, 1862, 2018
5XUG
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Complex structure(RmMan134A-M5).
分子名称: beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose, endo-1,4-beta-mannanase
著者Jiang, Z.Q, You, X, Yang, S.Q, Huang, P, Ma, J.W.
登録日2017-06-23
公開日2018-06-27
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Structural and biochemical insights into the substrate-binding mechanism of a novel glycoside hydrolase family 134 beta-mannanase.
Biochim Biophys Acta Gen Subj, 1862, 2018
5XU5
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Complex structure of RmMan134A-M4
分子名称: beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose, endo-1,4-beta-mannanase
著者Jiang, Z.Q, You, X, Yang, S.Q, Huang, P, Ma, J.W.
登録日2017-06-22
公開日2018-06-27
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Structural and biochemical insights into the substrate-binding mechanism of a novel glycoside hydrolase family 134 beta-mannanase.
Biochim Biophys Acta Gen Subj, 1862, 2018
5XTT
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Crystal structure of RmMan134A-M3 complex
分子名称: beta-1,4-mannanase, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose
著者Jiang, Z.Q, You, X, Yang, S.Q, Huang, P, Ma, J.W.
登録日2017-06-20
公開日2018-06-27
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structural and biochemical insights into the substrate-binding mechanism of a novel glycoside hydrolase family 134 beta-mannanase.
Biochim Biophys Acta Gen Subj, 1862, 2018
5XUL
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Complex structure (RmMan134A-M6).
分子名称: beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose, endo-1,4-beta-mannanase
著者Jiang, Z.Q, You, X, Yang, S.Q, Huang, P, Ma, J.W.
登録日2017-06-23
公開日2018-06-27
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Structural and biochemical insights into the substrate-binding mechanism of a novel glycoside hydrolase family 134 beta-mannanase.
Biochim Biophys Acta Gen Subj, 1862, 2018
3G0W
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Crystal structure of the rat androgen receptor ligand binding domain complex with an n-aryl-oxazolidin 2-imine inhibitor
分子名称: 2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-met hylbenzonitrile, Androgen receptor
著者Sack, J.S.
登録日2009-01-29
公開日2009-04-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献N-aryl-oxazolidin-2-imine muscle selective androgen receptor modulators enhance potency through pharmacophore reorientation.
J.Med.Chem., 52, 2009
4JH0
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Crystal structure of dipeptidyl-peptidase 4 (CD26, adenosine deaminase complexing protein 2) (DPP-IV-WT) complex with bms-767778 AKA 2-(3-(aminomethyl)-4-(2,4- dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6h-pyrrolo[3,4- b]pyridin-6-yl)-n,n-dimethylacetamide
分子名称: 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide, Dipeptidyl peptidase 4
著者Klei, H.E.
登録日2013-03-04
公開日2013-09-04
最終更新日2013-10-09
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).
J.Med.Chem., 56, 2013
5Y0G
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Crystal structure of human FABP4 complexed with ligand 4-Fluoro-3-((4-methoxynaphthalene)-1-sulfonamido) benzoic acid
分子名称: 4-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-17
公開日2018-06-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.542 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
5Y0X
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Crystal structure of human FABP4 complexed with ligand 2-fluoro-3-((4-methoxynaphthalene)-1-sulfonamido)benzoic acid
分子名称: 2-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-19
公開日2018-06-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.604 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
5Y13
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Crystal structure of human FABP4 complexed with ligand 5-((4-bromonaphthalene)-1-sulfonamido)pentanoic acid
分子名称: 5-[(4-bromanylnaphthalen-1-yl)sulfonylamino]pentanoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-19
公開日2018-06-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
5Y0F
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Crystal structure of human FABP4 complexed with ligand 2-fluoro-5-((4-methoxynaphthalene)-1-sulfonamido) benzoic acid
分子名称: 2-fluoranyl-5-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-17
公開日2018-06-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
8TTZ
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Crystal structure of monkey TLR7 ectodomain with compound 20
分子名称: (3S)-3-({5-amino-1-[(2-methoxy-4-{[(oxan-4-yl)amino]methyl}phenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)hexan-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Critton, D.A.
登録日2023-08-15
公開日2024-02-07
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.14 Å)
主引用文献Discovery of Novel TLR7 Agonists as Systemic Agent for Combination With aPD1 for Use in Immuno-oncology.
Acs Med.Chem.Lett., 15, 2024
5Y12
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Crystal structure of human FABP4 complexed with ligand 5-((4-methoxynaphthalene)-1-sulfonamido)pentanoic acid
分子名称: 5-[(4-methoxynaphthalen-1-yl)sulfonylamino]pentanoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-19
公開日2018-06-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
8TTY
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BU of 8tty by Molmil
Crystal structure of monkey TLR7 ectodomain with compound 5
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N~7~-butyl-2-({4-[(cyclobutylamino)methyl]-2-methoxyphenyl}methyl)-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine, ...
著者Critton, D.A.
登録日2023-08-15
公開日2024-02-07
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.101 Å)
主引用文献Discovery of Novel TLR7 Agonists as Systemic Agent for Combination With aPD1 for Use in Immuno-oncology.
Acs Med.Chem.Lett., 15, 2024
5Q0H
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
5Q0D
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
5Q0F
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
5QCK
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid
分子名称: 1,2-ETHANEDIOL, 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid, Coagulation factor XI, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5QCM
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5QCL
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
分子名称: 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5QQP
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2019-05-20
公開日2019-09-18
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
5QCN
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
分子名称: 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5QQO
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ...
著者Sheriff, S.
登録日2019-05-20
公開日2019-09-18
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
5Q0E
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
5Q0G
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017

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