Author results

6DJ4
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CRYSTAL STRUCTURE OF BACILLUS THURINGIENSIS CRY1A.105 TRYPTIC CORE
Descriptor:Cry1A.105
Authors:Rydel, T.J., Sturman, E.J., Lee, T.C.
Deposit date:2018-05-24
Release date:2018-09-12
Last modified:2018-09-26
Method:X-RAY DIFFRACTION (3.01 Å)
Cite:Safety of the Bacillus thuringiensis-derived Cry1A.105 protein: Evidence that domain exchange preserves mode of action and safety.
Regul. Toxicol. Pharmacol., 99, 2018
4ZSE
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CRYSTAL STRUCTURE OF EGFR 696-1022 T790M/V948R, CRYSTAL FORM II
Descriptor:Epidermal growth factor receptor, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, MAGNESIUM ION, ...
Authors:Yan, X.E., Yun, C.H.
Deposit date:2015-05-13
Release date:2016-06-15
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Ibrutinib Selectively and Irreversibly Targets EGFR-mutant non-Small Cell Lung Cancer Cells
To Be Published
5YU9
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CRYSTAL STRUCTURE OF EGFR 696-1022 T790M IN COMPLEX WITH IBRUTINIB
Descriptor:Epidermal growth factor receptor, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, CHLORIDE ION
Authors:Yan, X.E., Yun, C.H.
Deposit date:2017-11-21
Release date:2017-12-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Ibrutinib targets mutant-EGFR kinase with a distinct binding conformation.
Oncotarget, 7, 2016
6C0S
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL (4-{6-[(1S)-2-[(3R)-1-ACETYLPIPERIDIN-3-YL]-1-({(2E)-3-[5-CHLORO-2- (1H-TETRAZOL-1-YL)PHENYL]PROP-2-ENOYL}AMINO)ETHYL]-3-CHLOROPYRIDAZIN-4-YL}PHENYL) CARBAMATE
Descriptor:Coagulation factor XI, methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2018-01-02
Release date:2018-03-07
Last modified:2018-03-21
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Pyridazine and pyridazinone derivatives as potent and selective factor XIa inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
5Y7L
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SOLUTION STRUCTURE OF HBETA4 EXTRACELLULAR LOOP OF BK POTASSIUM CHANNEL
Descriptor:Calcium-activated potassium channel subunit beta-4
Authors:Wang, Y., Lan, W., Ding, J., Cao, C.
Deposit date:2017-08-17
Release date:2018-08-01
Method:SOLUTION NMR
Cite:Solution structure of extracellular loop of human beta 4 subunit of BK channel and its biological implication on ChTX sensitivity.
Sci Rep, 8, 2018
1CLK
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CRYSTAL STRUCTURE OF STREPTOMYCES DIASTATICUS NO.7 STRAIN M1033 XYLOSE ISOMERASE AT 1.9 A RESOLUTION WITH PSEUDO-I222 SPACE GROUP
Descriptor:XYLOSE ISOMERASE, MAGNESIUM ION, COBALT (II) ION
Authors:Niu, L., Teng, M., Zhu, X., Gong, W.
Deposit date:1999-04-29
Release date:2000-05-03
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of xylose isomerase from Streptomyces diastaticus no. 7 strain M1033 at 1.85 A resolution.
Acta Crystallogr.,Sect.D, 56, 2000
2JTC
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3D STRUCTURE AND BACKBONE DYNAMICS OF SPE B
Descriptor:Streptopain
Authors:Chuang, W., Wang, C., Houng, H., Chen, C., Wang, P.
Deposit date:2007-07-26
Release date:2008-08-26
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Solution structure and backbone dynamics of streptopain: insight into diverse substrate specificity.
J.Biol.Chem., 284, 2009
4YAY
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XFEL STRUCTURE OF HUMAN ANGIOTENSIN RECEPTOR
Descriptor:Soluble cytochrome b562,Type-1 angiotensin II receptor, 5,7-diethyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1H)-one
Authors:Zhang, H., Unal, H., Gati, C., Han, G.W., Zatsepin, N.A., James, D., Wang, D., Nelson, G., Weierstall, U., Messerschmidt, M., Williams, G.J., Boutet, S., Yefanov, O.M., White, T.A., Liu, W., Ishchenko, A., Tirupula, K.C., Desnoyer, R., Sawaya, M.C., Xu, Q., Coe, J., Cornrad, C.E., Fromme, P., Stevens, R.C., Katritch, V., Karnik, S.S., Cherezov, V., GPCR Network (GPCR)
Deposit date:2015-02-18
Release date:2015-04-22
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure of the Angiotensin receptor revealed by serial femtosecond crystallography.
Cell, 161, 2015
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
Descriptor:Coagulation factor XI, 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, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2017-08-10
Release date:2017-11-08
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.64 Å)
Cite: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
Descriptor:Coagulation factor XI, 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, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2017-08-10
Release date:2017-11-08
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.11 Å)
Cite: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
Descriptor:Coagulation factor XI, 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, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2017-08-10
Release date:2017-11-08
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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
Descriptor:Coagulation factor XI, 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, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2017-08-10
Release date:2017-11-08
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
6J1L
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CRYTAL STRUCTURE ANALYSIS OF THE ROR GAMMA(C455E)
Descriptor:Nuclear receptor ROR-gamma, 2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide
Authors:zhang, Y., Li, C.C., wu, X.S.
Deposit date:2018-12-28
Release date:2019-05-01
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery and Characterization of XY101, a Potent, Selective, and Orally Bioavailable ROR gamma Inverse Agonist for Treatment of Castration-Resistant Prostate Cancer.
J.Med.Chem., 62, 2019
4LV9
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FRAGMENT-BASED IDENTIFICATION OF AMIDES DERIVED FROM TRANS-2-(PYRIDIN-3-YL)CYCLOPROPANECARBOXYLIC ACID AS POTENT INHIBITORS OF HUMAN NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE (NAMPT)
Descriptor:Nicotinamide phosphoribosyltransferase, 7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide, PHOSPHATE ION, ...
Authors:Giannetti, A.M., Zheng, X., Skelton, N., Wang, W., Bravo, B., Feng, Y., Gunzner-Toste, J., Ho, Y., Hua, R., Wang, C., Zhao, Q., Liederer, B.M., Liu, Y., O'Brien, T., Oeh, J., Sampath, D., Shen, Y., Wang, L., Wu, H., Xiao, Y., Yuen, P., Zak, M., Zhao, G., Dragovich, P.S.
Deposit date:2013-07-26
Release date:2013-09-25
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.807 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4LVA
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FRAGMENT-BASED IDENTIFICATION OF AMIDES DERIVED FROM TRANS-2-(PYRIDIN-3-YL)CYCLOPROPANECARBOXYLIC ACID AS POTENT INHIBITORS OF HUMAN NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE (NAMPT)
Descriptor:Nicotinamide phosphoribosyltransferase, N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide, PHOSPHATE ION, ...
Authors:Giannetti, A.M., Zheng, X., Skelton, N., Wang, W., Bravo, B., Feng, Y., Gunzner-Toste, J., Ho, Y., Hua, R., Wang, C., Zhao, Q., Liederer, B.M., Liu, Y., O'Brien, T., Oeh, J., Sampath, D., Shen, Y., Wang, L., Wu, H., Xiao, Y., Yuen, P., Zak, M., Zhao, G., Dragovich, P.S.
Deposit date:2013-07-26
Release date:2013-09-25
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4LVB
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FRAGMENT-BASED IDENTIFICATION OF AMIDES DERIVED FROM TRANS-2-(PYRIDIN-3-YL)CYCLOPROPANECARBOXYLIC ACID AS POTENT INHIBITORS OF HUMAN NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE (NAMPT)
Descriptor:Nicotinamide phosphoribosyltransferase, N-[4-(acetylamino)phenyl]cyclopropanecarboxamide, PHOSPHATE ION, ...
Authors:Giannetti, A.M., Zheng, X., Skelton, N., Wang, W., Bravo, B., Feng, Y., Gunzner-Toste, J., Ho, Y., Hua, R., Wang, C., Zhao, Q., Liederer, B.M., Liu, Y., O'Brien, T., Oeh, J., Sampath, D., Shen, Y., Wang, L., Wu, H., Xiao, Y., Yuen, P., Zak, M., Zhao, G., Dragovich, P.S.
Deposit date:2013-07-26
Release date:2013-09-25
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.836 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4LVD
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FRAGMENT-BASED IDENTIFICATION OF AMIDES DERIVED FROM TRANS-2-(PYRIDIN-3-YL)CYCLOPROPANECARBOXYLIC ACID AS POTENT INHIBITORS OF HUMAN NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE (NAMPT)
Descriptor:Nicotinamide phosphoribosyltransferase, PHOSPHATE ION, N-(4-nitrophenyl)cyclopropanecarboxamide, ...
Authors:Giannetti, A.M., Zheng, X., Skelton, N., Wang, W., Bravo, B., Feng, Y., Gunzner-Toste, J., Ho, Y., Hua, R., Wang, C., Zhao, Q., Liederer, B.M., Liu, Y., O'Brien, T., Oeh, J., Sampath, D., Shen, Y., Wang, L., Wu, H., Xiao, Y., Yuen, P., Zak, M., Zhao, G., Dragovich, P.S.
Deposit date:2013-07-26
Release date:2013-09-25
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4LVF
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FRAGMENT-BASED IDENTIFICATION OF AMIDES DERIVED FROM TRANS-2-(PYRIDIN-3-YL)CYCLOPROPANECARBOXYLIC ACID AS POTENT INHIBITORS OF HUMAN NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE (NAMPT)
Descriptor:Nicotinamide phosphoribosyltransferase, (1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamide, PHOSPHATE ION, ...
Authors:Giannetti, A.M., Zheng, X., Skelton, N., Wang, W., Bravo, B., Feng, Y., Gunzner-Toste, J., Ho, Y., Hua, R., Wang, C., Zhao, Q., Liederer, B.M., Liu, Y., O'Brien, T., Oeh, J., Sampath, D., Shen, Y., Wang, L., Wu, H., Xiao, Y., Yuen, P., Zak, M., Zhao, G., Dragovich, P.S.
Deposit date:2013-07-26
Release date:2013-09-25
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4LVG
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FRAGMENT-BASED IDENTIFICATION OF AMIDES DERIVED FROM TRANS-2-(PYRIDIN-3-YL)CYCLOPROPANECARBOXYLIC ACID AS POTENT INHIBITORS OF HUMAN NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE (NAMPT)
Descriptor:Nicotinamide phosphoribosyltransferase, (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide, PHOSPHATE ION, ...
Authors:Giannetti, A.M., Zheng, X., Skelton, N., Wang, W., Bravo, B., Feng, Y., Gunzner-Toste, J., Ho, Y., Hua, R., Wang, C., Zhao, Q., Liederer, B.M., Liu, Y., O'Brien, T., Oeh, J., Sampath, D., Shen, Y., Wang, L., Wu, H., Xiao, Y., Yuen, P., Zak, M., Zhao, G., Dragovich, P.S.
Deposit date:2013-07-26
Release date:2013-09-25
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.702 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4M6P
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IDENTIFICATION OF AMIDES DERIVED FROM 1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID AS POTENT INHIBITORS OF HUMAN NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE (NAMPT)
Descriptor:Nicotinamide phosphoribosyltransferase, N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide, PHOSPHATE ION
Authors:Giannetti, A.M., Zheng, X., Skelton, N., Wang, W., Bravo, B., Feng, Y., Gunzner-Toste, J., Ho, Y., Hua, R., Wang, C., Zhao, Q., Liederer, B.M., Liu, Y., O'Brien, T., Oeh, J., Sampath, D., Shen, Y., Wang, L., Wu, H., Xiao, Y., Yuen, P., Zak, M., Zhao, G., Dragovich, P.S.
Deposit date:2013-08-10
Release date:2013-09-25
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4M6Q
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IDENTIFICATION OF AMIDES DERIVED FROM 1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID AS POTENT INHIBITORS OF HUMAN NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE (NAMPT)
Descriptor:Nicotinamide phosphoribosyltransferase, 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide, PYROPHOSPHATE 2-, ...
Authors:Giannetti, A.M., Zheng, X., Skelton, N., Wang, W., Bravo, B., Feng, Y., Gunzner-Toste, J., Ho, Y., Hua, R., Wang, C., Zhao, Q., Liederer, B.M., Liu, Y., O'Brien, T., Oeh, J., Sampath, D., Shen, Y., Wang, L., Wu, H., Xiao, Y., Yuen, P., Zak, M., Zhao, G., Dragovich, P.S.
Deposit date:2013-08-10
Release date:2013-09-25
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.406 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
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
Descriptor:Coagulation factor XI, 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, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2017-05-01
Release date:2017-07-12
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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
Descriptor:Coagulation factor XI, 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, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2017-05-01
Release date:2017-07-12
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.12 Å)
Cite: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
Descriptor:Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, 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, ...
Authors:Sheriff, S.
Deposit date:2017-05-01
Release date:2017-07-12
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.12 Å)
Cite: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
Descriptor:Coagulation factor XI, 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, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2017-05-01
Release date:2017-07-12
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017