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1YUK
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THE CRYSTAL STRUCTURE OF THE PSI/HYBRID DOMAIN/ I-EGF1 SEGMENT FROM THE HUMAN INTEGRIN BETA2 AT 1.8 RESOLUTION
Descriptor:Integrin beta-2 A chain, Integrin beta-2 B chain, 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE
Authors:Shi, M., Sundramurthy, K., Liu, B., Tan, S.M., Law, S.K., Lescar, J.
Deposit date:2005-02-14
Release date:2005-07-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The Crystal Structure of the Plexin-Semaphorin-Integrin Domain/Hybrid Domain/I-EGF1 Segment from the Human Integrin {beta}2 Subunit at 1.8-A Resolution
J.Biol.Chem., 280, 2005
2P26
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STRUCTURE OF THE PHE2 AND PHE3 FRAGMENTS OF THE INTEGRIN BETA2 SUBUNIT
Descriptor:Integrin beta-2, N-ACETYL-D-GLUCOSAMINE
Authors:Shi, M., Foo, S.Y., Tan, S.M., Mitchell, E.P., Law, S.K.A., Lescar, J.
Deposit date:2007-03-06
Release date:2007-08-14
Last modified:2017-08-16
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:A structural hypothesis for the transition between bent and extended conformations of the leukocyte beta2 integrins
J.Biol.Chem., 282, 2007
2P28
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STRUCTURE OF THE PHE2 AND PHE3 FRAGMENTS OF THE INTEGRIN BETA2 SUBUNIT
Descriptor:Integrin beta-2, N-ACETYL-D-GLUCOSAMINE
Authors:Shi, M., Foo, S.Y., Tan, S.M., Mitchell, E.P., Law, S.K.A., Lescar, J.
Deposit date:2007-03-07
Release date:2007-08-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A structural hypothesis for the transition between bent and extended conformations of the leukocyte beta2 integrins
J.Biol.Chem., 282, 2007
2GC8
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STRUCTURE OF A PROLINE SULFONAMIDE INHIBITOR BOUND TO HCV NS5B POLYMERASE
Descriptor:RNA-directed RNA polymerase, 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE
Authors:Gopalsamy, A., Chopra, R., Lim, K., Ciszewski, G., Shi, M., Curran, K.J., Sukits, S.F., Svenson, K., Bard, J., Ellingboe, J.W., Agarwal, A., Krishnamurthy, G., Howe, A.Y., Orlowski, M., Feld, B., O'connell, J., Mansour, T.S.
Deposit date:2006-03-13
Release date:2006-06-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Proline Sulfonamides as Potent and Selective Hepatitis C Virus NS5b Polymerase Inhibitors. Evidence for a New NS5b Polymerase Binding Site.
J.Med.Chem., 49, 2006
3BM9
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DISCOVERY OF BENZISOXAZOLES AS POTENT INHIBITORS OF CHAPERONE HSP90
Descriptor:Heat shock protein HSP 90-alpha, 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol
Authors:Gopalsamy, A., Shi, M., Vogan, E.M., Golas, J., Jacob, J., Johnson, J., Lee, F., Nilakantan, R., Peterson, R., Svenson, K., Tam, M.S., Wen, Y., Chopra, R., Ellingboe, J., Arndt, K., Boschelli, F.
Deposit date:2007-12-12
Release date:2008-07-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
3BMY
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DISCOVERY OF BENZISOXAZOLES AS POTENT INHIBITORS OF CHAPERONE HSP90
Descriptor:Heat shock protein HSP 90-alpha, 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
Authors:Gopalsamy, A., Shi, M., Vogan, E.M., Golas, J., Jacob, J., Johnson, J., Lee, F., Nilakantan, R., Peterson, R., Svenson, K., Tam, M.S., Wen, Y., Chopra, R., Ellingboe, J., Arndt, K., Boschelli, F.
Deposit date:2007-12-13
Release date:2008-07-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
2I1P
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SOLUTION STRUCTURE OF THE TWELFTH CYSTEINE-RICH LIGAND-BINDING REPEAT IN RAT MEGALIN
Descriptor:Low-density lipoprotein receptor-related protein 2, CALCIUM ION
Authors:Wolf, C.A., Dancea, F., Shi, M., Bade-Noskova, V., Rueterjans, H., Kerjaschki, D., Luecke, C.
Deposit date:2006-08-14
Release date:2007-02-13
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Solution structure of the twelfth cysteine-rich ligand-binding repeat in rat megalin.
J.Biomol.Nmr, 37, 2007
4FUL
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PI3 KINASE GAMMA BOUND TO A PYRMIDINE INHIBITOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide
Authors:Gopalsamy, A., Bennett, E.M., Shi, M., Zhang, W.G., Bard, J., Yu, K.
Deposit date:2012-06-28
Release date:2012-10-17
Last modified:2012-10-31
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Identification of pyrimidine derivatives as hSMG-1 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
3RJR
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CRYSTAL STRUCTURE OF PRO-TGF BETA 1
Descriptor:Transforming growth factor beta-1, N-ACETYL-D-GLUCOSAMINE
Authors:Zhu, J.H., Shi, M.L., Springer, T.A.
Deposit date:2011-04-15
Release date:2011-06-15
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Latent TGF-Beta structure and activation
Nature, 474, 2011
3HPT
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CRYSTAL STRUCTURE OF HUMAN FXA IN COMPLEX WITH (S)-2-CYANO-1-(2-METHYLBENZOFURAN-5-YL)-3-(2-OXO-1-(2-OXO-2-(PYRROLIDIN-1-YL)ETHYL)AZEPAN-3-YL)GUANIDINE
Descriptor:Coagulation factor X, GLYCEROL, 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine, ...
Authors:Klei, H.E., Ghosh, K., Rushith, A., Kish, K.
Deposit date:2009-06-04
Release date:2009-11-17
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3K9X
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X-RAY CRYSTAL STRUCTURE OF HUMAN FXA IN COMPLEX WITH (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE
Descriptor:PROTEIN (Coagulation factor X), GLYCEROL, N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide, ...
Authors:Klei, H.E., Kish, K., Ghosh, K., Rushith, A.
Deposit date:2009-10-16
Release date:2009-12-15
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577
Bioorg.Med.Chem.Lett., 19, 2009
3SW2
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X-RAY CRYSTAL STRUCTURE OF HUMAN FXA IN COMPLEX WITH 6-CHLORO-N-((3S)-2-OXO-1-(2-OXO-2-((5S)-8-OXO-5,6-DIHYDRO-1H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCIN-3(2H,4H,8H)-YL)ETHYL)PIPERIDIN-3-YL)NAPHTHALENE-2-SULFONAMIDE
Descriptor:Coagulation factor X, 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide, SODIUM ION, ...
Authors:Klei, H.E.
Deposit date:2011-07-13
Release date:2011-11-16
Last modified:2011-12-07
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
5YLC
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CRYSTAL STRUCTURE OF MCR-1 CATALYTIC DOMAIN
Descriptor:Probable phosphatidylethanolamine transferase Mcr-1, ZINC ION
Authors:Wei, P.C., Song, G.J., Shi, M.Y., Zhou, Y.F., Liu, Y., Lei, J., Chen, P., Yin, L.
Deposit date:2017-10-17
Release date:2017-11-08
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Substrate analog interaction with MCR-1 offers insight into the rising threat of the plasmid-mediated transferable colistin resistance.
FASEB J., 32, 2018
5YLE
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MCR-1 COMPLEX WITH ETHANOLAMINE (ETA)
Descriptor:Probable phosphatidylethanolamine transferase Mcr-1, ETHANOLAMINE, ZINC ION
Authors:Wei, P.C., Song, G.J., Shi, M.Y., Zhou, Y.F., Liu, Y., Lei, J., Chen, P., Yin, L.
Deposit date:2017-10-17
Release date:2017-11-08
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Substrate analog interaction with MCR-1 offers insight into the rising threat of the plasmid-mediated transferable colistin resistance.
FASEB J., 32, 2018
5YLF
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MCR-1 COMPLEX WITH D-GLUCOSE
Descriptor:Probable phosphatidylethanolamine transferase Mcr-1, BETA-D-GLUCOSE, ZINC ION
Authors:Wei, P.C., Song, G.J., Shi, M.Y., Zhou, Y.F., Liu, Y., Lei, J., Chen, P., Yin, L.
Deposit date:2017-10-17
Release date:2017-11-08
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Substrate analog interaction with MCR-1 offers insight into the rising threat of the plasmid-mediated transferable colistin resistance.
FASEB J., 32, 2018
5GSA
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EED IN COMPLEX WITH AN ALLOSTERIC PRC2 INHIBITOR
Descriptor:Polycomb protein EED, Histone-lysine N-methyltransferase EZH2, N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
Authors:Zhao, K., Zhao, M., Luo, X., Zhang, H.
Deposit date:2016-08-15
Release date:2017-02-01
Last modified:2017-04-05
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:An allosteric PRC2 inhibitor targeting the H3K27me3 binding pocket of
Nat. Chem. Biol., 13, 2017
5UG8
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CRYSTAL STRUCTURE OF THE EGFR KINASE DOMAIN (L858R, T790M, V948R) IN COMPLEX WITH A COVALENT INHIBITOR N-[(3R,4R)-4-FLUORO-1-{6-[(1-METHYL-1H-PYRAZOL-4-YL)AMINO]-9-(PROPAN-2-YL)-9H-PURIN-2-YL}PYRROLIDIN-3-YL]PROPANAMIDE
Descriptor:Epidermal growth factor receptor, N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, SULFATE ION, ...
Authors:Gajiwala, K.S., Ferre, R.A.
Deposit date:2017-01-07
Release date:2017-03-22
Last modified:2017-04-26
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UG9
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CRYSTAL STRUCTURE OF THE EGFR KINASE DOMAIN (L858R, T790M, V948R) IN COMPLEX WITH A COVALENT INHIBITOR N-[(3R,4R)-4-FLUORO-1-{6-[(3-METHOXY-1-METHYL-1H-PYRAZOL-4-YL)AMINO]-9-(PROPAN-2-YL)-9H-PURIN-2-YL}PYRROLIDIN-3-YL]PROPANAMIDE
Descriptor:Epidermal growth factor receptor, N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, SULFATE ION, ...
Authors:Gajiwala, K.S., Ferre, R.A.
Deposit date:2017-01-07
Release date:2017-03-22
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UGA
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CRYSTAL STRUCTURE OF THE EGFR KINASE DOMAIN (L858R, T790M, V948R) IN COMPLEX WITH 4-(4-{[2-{[(3S)-1-ACETYLPYRROLIDIN-3-YL]AMINO}-9-(PROPAN-2-YL)-9H-PURIN-6-YL]AMINO}PHENYL)-1-METHYLPIPERAZIN-1-IUM
Descriptor:Epidermal growth factor receptor, 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium, SULFATE ION, ...
Authors:Gajiwala, K.S., Ferre, R.A.
Deposit date:2017-01-07
Release date:2017-03-22
Last modified:2017-04-26
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UGB
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CRYSTAL STRUCTURE OF THE EGFR KINASE DOMAIN IN COMPLEX WITH 4-(4-{[2-{[(3S)-1-ACETYLPYRROLIDIN-3-YL]AMINO}-9-(PROPAN-2-YL)-9H-PURIN-6-YL]AMINO}PHENYL)-1-METHYLPIPERAZIN-1-IUM
Descriptor:Epidermal growth factor receptor, 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium
Authors:Gajiwala, K.S., Ferre, R.A.
Deposit date:2017-01-07
Release date:2017-03-22
Last modified:2017-04-26
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UGC
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CRYSTAL STRUCTURE OF THE EGFR KINASE DOMAIN (L858R, T790M, V948R) IN COMPLEX WITH A COVALENT INHIBITOR N-[(3R,4R)-4-FLUORO-1-{6-[(3-METHOXY-1-METHYL-1H-PYRAZOL-4-YL)AMINO]-9-METHYL-9H-PURIN-2-YL}PYRROLIDIN-3-YL]PROPANAMIDE
Descriptor:Epidermal growth factor receptor, N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, SULFATE ION, ...
Authors:Gajiwala, K.S., Ferre, R.A.
Deposit date:2017-01-08
Release date:2017-03-22
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
4K3X
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CRYSTAL STRUCTURE OF A SUBTYPE H18 HEMAGGLUTININ HOMOLOGUE FROM A/FLAT-FACED BAT/PERU/033/2010 (H18N11)
Descriptor:Hemagglutinin HA1, Hemagglutinin HA2, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Zhu, X., Wilson, I.A.
Deposit date:2013-04-11
Release date:2013-10-23
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (2.149 Å)
Cite:New world bats harbor diverse influenza a viruses.
Plos Pathog., 9, 2013
4K3Y
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CRYSTAL STRUCTURE OF A SUBTYPE N11 NEURAMINIDASE-LIKE PROTEIN OF A/FLAT-FACED BAT/PERU/033/2010 (H18N11)
Descriptor:neuraminidase, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Zhu, X., Wilson, I.A.
Deposit date:2013-04-11
Release date:2013-10-23
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (2.682 Å)
Cite:New world bats harbor diverse influenza a viruses.
Plos Pathog., 9, 2013
4MC5
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CRYSTAL STRUCTURE OF A SUBTYPE H18 HEMAGGLUTININ HOMOLOGUE FROM A/FLAT-FACED BAT/PERU/033/2010 (H18N11)
Descriptor:Hemagglutinin, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Yang, H., Carney, P.J., Chang, J.C., Guo, Z., Stevens, J.
Deposit date:2013-08-21
Release date:2013-10-23
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (2.238 Å)
Cite:New world bats harbor diverse influenza a viruses.
Plos Pathog., 9, 2013
4MC7
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CRYSTAL STRUCTURE OF A SUBTYPE N11 NEURAMINIDASE-LIKE PROTEIN OF A/FLAT-FACED BAT/PERU/033/2010 (H18N11)
Descriptor:NEURAMINIDASE, N-ACETYL-D-GLUCOSAMINE, CALCIUM ION
Authors:Yang, H., Carney, P.J., Chang, J.C., Guo, Z., Stevens, J.
Deposit date:2013-08-21
Release date:2013-10-23
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:New world bats harbor diverse influenza a viruses.
Plos Pathog., 9, 2013
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