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3UWK
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STRUCTURE GUIDED DEVELOPMENT OF NOVEL THYMIDINE MIMETICS TARGETING PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE: FROM HIT TO LEAD GENERATION
Descriptor:Thymidylate kinase, 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, MAGNESIUM ION
Authors:Choi, J.Y., Plummer, M.S., Starr, J., Desbonnet, C.R., Soutter, H.H., Chang, J., Miller, J.R., Dillman, K., Miller, A.A., Roush, W.R.
Deposit date:2011-12-02
Release date:2012-02-01
Last modified:2012-11-14
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
3UWO
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STRUCTURE GUIDED DEVELOPMENT OF NOVEL THYMIDINE MIMETICS TARGETING PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE: FROM HIT TO LEAD GENERATION
Descriptor:Thymidylate kinase, 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)benzamide
Authors:Choi, J.Y., Plummer, M.S., Starr, J., Desbonnet, C.R., Soutter, H.H., Chang, J., Miller, J.R., Dillman, K., Miller, A.A., Roush, W.R.
Deposit date:2011-12-02
Release date:2012-02-01
Last modified:2012-11-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
3UXM
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STRUCTURE GUIDED DEVELOPMENT OF NOVEL THYMIDINE MIMETICS TARGETING PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE: FROM HIT TO LEAD GENERATION
Descriptor:Thymidylate kinase, MAGNESIUM ION, 5'-deoxy-5'-fluorothymidine
Authors:Choi, J.Y., Plummer, M.S., Starr, J., Desbonnet, C.R., Soutter, H.H., Chang, J., Miller, J.R., Dillman, K., Miller, A.A., Roush, W.R.
Deposit date:2011-12-05
Release date:2012-02-01
Last modified:2012-11-14
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
4BY0
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CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI CYP51 BOUND TO THE INHIBITOR (R)-N-(3-(1H-INDOL-3-YL)-1-OXO-1-(PYRIDIN-4-YLAMINO)PROPAN-2-YL)-3,3'- DIFLUORO-(1,1'-BIPHENYL)-4-CARBOXAMIDE
Descriptor:STEROL 14-ALPHA DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide
Authors:Choi, J.Y., Calvet, C.M., Vierira, D.F., Gunatilleke, S.S., Cameron, M.D., McKerrow, J.H., Podust, L.M., Roush, W.R.
Deposit date:2013-07-16
Release date:2014-01-22
Last modified:2014-06-18
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:R-Configuration of 4-Aminopyridyl-Based Inhibitors of Cyp51 Confers Superior Efficacy Against Trypanosoma Cruzi
Acs Med.Chem.Lett., 5, 2014
5KT2
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TERANRY COMPLEX OF HUMAN DNA POLYMERASE IOTA(26-445) INSERTING DCMPNPP OPPOSITE TEMPLATE G IN THE PRESENCE OF MG2+
Descriptor:DNA (5'-D(*CP*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), DNA polymerase iota, ...
Authors:Choi, J.Y., Patra, A., Yeom, M., Lee, Y.S., Zhang, Q., Egli, M., Guengerich, F.P.
Deposit date:2016-07-11
Release date:2016-08-31
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (2.488 Å)
Cite:Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota.
J.Biol.Chem., 291, 2016
5KT3
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TERANRY COMPLEX OF HUMAN DNA POLYMERASE IOTA(26-445) INSERTING DCMPNPP OPPOSITE TEMPLATE G IN THE PRESENCE OF MN2+
Descriptor:DNA (5'-D(*CP*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), DNA polymerase iota, ...
Authors:Choi, J.Y., Patra, A., Yeom, M., Lee, Y.S., Zhang, Q., Egli, M., Guengerich, F.P.
Deposit date:2016-07-11
Release date:2016-08-31
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota.
J.Biol.Chem., 291, 2016
5KT4
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TERANRY COMPLEX OF HUMAN DNA POLYMERASE IOTA R96G INSERTING DCMPNPP OPPOSITE TEMPLATE G IN THE PRESENCE OF MG2+
Descriptor:DNA (5'-D(*CP*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), DNA polymerase iota, ...
Authors:Choi, J.Y., Patra, A., Yeom, M., Lee, Y.S., Zhang, Q., Egli, M., Guengerich, F.P.
Deposit date:2016-07-11
Release date:2016-08-31
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota.
J.Biol.Chem., 291, 2016
5KT5
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TERANRY COMPLEX OF HUMAN DNA POLYMERASE IOTA R96G INSERTING DCMPNPP OPPOSITE TEMPLATE G IN THE PRESENCE OF MN2+
Descriptor:DNA (5'-D(*CP*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), DNA polymerase iota, ...
Authors:Choi, J.Y., Patra, A., Yeom, M., Lee, Y.S., Zhang, Q., Egli, M., Guengerich, F.P.
Deposit date:2016-07-11
Release date:2016-08-31
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (2.798 Å)
Cite:Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota.
J.Biol.Chem., 291, 2016
5KT6
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TERANRY COMPLEX OF HUMAN DNA POLYMERASE IOTA(1-445) INSERTING DCMPNPP OPPOSITE TEMPLATE G IN THE PRESENCE OF MG2+
Descriptor:DNA (5'-D(P*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), DNA polymerase iota, ...
Authors:Choi, J.Y., Patra, A., Yeom, M., Lee, Y.S., Zhang, Q., Egli, M., Guengerich, F.P.
Deposit date:2016-07-11
Release date:2016-08-31
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (3.54 Å)
Cite:Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota.
J.Biol.Chem., 291, 2016
5KT7
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TERANRY COMPLEX OF HUMAN DNA POLYMERASE IOTA(1-445) INSERTING DCMPNPP OPPOSITE TEMPLATE G IN THE PRESENCE OF MN2+
Descriptor:DNA (5'-D(P*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), DNA polymerase iota, ...
Authors:Choi, J.Y., Patra, A., Yeom, M., Lee, Y.S., Zhang, Q., Egli, M., Guengerich, F.P.
Deposit date:2016-07-11
Release date:2016-08-31
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (3.151 Å)
Cite:Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota.
J.Biol.Chem., 291, 2016
4BMM
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CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI CYP51 BOUND TO THE INHIBITOR (R)-N-(3-(1H-INDOL-3-YL)-1-OXO-1-(PYRIDIN-4-YLAMINO)PROPAN-2-YL)-2',3, 5'-TRIFLUORO-(1,1'-BIPHENYL)-4-CARBOXAMIDE
Descriptor:STEROL 14-ALPHA DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, 4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
Authors:Choi, J.Y., Calvet, C.M., Gunatilleke, S.S., Roush, W.R., McKerrow, J.H., Podust, L.M.
Deposit date:2013-05-09
Release date:2014-06-11
Last modified:2014-09-10
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency.
J.Med.Chem., 57, 2014
5B61
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EXTRA-SUPERFOLDER GFP
Descriptor:Green fluorescent protein
Authors:Park, H.H., Jang, T.-H., Choi, J.Y.
Deposit date:2016-05-24
Release date:2017-06-14
Last modified:2018-12-26
Method:X-RAY DIFFRACTION (3.115 Å)
Cite:The mechanism of folding robustness revealed by the crystal structure of extra-superfolder GFP.
FEBS Lett., 591, 2017
3DKU
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CRYSTAL STRUCTURE OF NUDIX HYDROLASE ORF153, YMFB, FROM ESCHERICHIA COLI K-1
Descriptor:Putative phosphohydrolase
Authors:Hong, M.K., Kim, J.K., Jung, J.H., Jung, J.W., Choi, J.Y., Kang, L.W.
Deposit date:2008-06-26
Release date:2009-06-30
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Crystal structure of Nudix hydrolase Orf153, ymfB, from Escherichia coli K-1.
To be Published
4C0C
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CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI CYP51 BOUND TO THE INHIBITOR (R)-N-(3-(1H-INDOL-3-YL)-1-OXO-1-(PYRIDIN-4-YLAMINO)PROPAN-2-YL)-4-(4-(2,4-DIFLUOROPHENYL)PIPERAZIN-1-YL)-2-FLUOROBENZAMIDE.
Descriptor:STEROL 14-ALPHA DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide, ...
Authors:Calvet, C.M., Vieira, D.F., Choi, J.Y., Cameron, M.D., Gut, J., Kellar, D., Siqueira-Neto, J.L., McKerrow, J.H., Roush, W.R., Podust, L.M.
Deposit date:2013-08-01
Release date:2014-08-20
Last modified:2014-09-10
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency.
J.Med.Chem., 57, 2014
4C27
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CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI CYP51 BOUND TO THE INHIBITOR (R)-N-(3-(1H-INDOL-3-YL)-1-OXO-1-(PYRIDIN-4-YLAMINO)PROPAN-2-YL)-2-FLUORO-4-(4-(4-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)BENZAMIDE
Descriptor:STEROL 14-ALPHA DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide, ...
Authors:Vieira, D.F., Calvet, C.M., Choi, J.Y., Cameron, M.D., Gut, J., Kellar, D., Siqueira-Neto, J.L., McKerrow, J.H., Roush, W.R., Podust, L.M.
Deposit date:2013-08-16
Release date:2014-09-03
Last modified:2017-03-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
J.Med.Chem., 57, 2014
4C28
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CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI CYP51 BOUND TO THE INHIBITOR (R)-N-(3-(1H-INDOL-3-YL)-1-OXO-1-(PYRIDIN-4-YLAMINO)PROPAN-2-YL)-4-(4-(4-CHLOROPHENYL)PIPERAZIN-1-YL)-2-FLUOROBENZAMIDE.
Descriptor:STEROL 14-ALPHA DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide, ...
Authors:Vieira, D.F., Calvet, C.M., Choi, J.Y., Cameron, M.D., Gut, J., Kellar, D., Siqueira-Neto, J.L., McKerrow, J.H., Roush, W.R., Podust, L.M.
Deposit date:2013-08-16
Release date:2014-09-03
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
J.Med.Chem., 57, 2014
4COH
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CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI CYP51 BOUND TO THE SULFONAMIDE DERIVATIVE OF THE 4-AMINOPYRIDYL-BASED INHIBITOR
Descriptor:STEROL 14-ALPHA DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, 2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide
Authors:Vieira, D.F., Choi, J.Y., Roush, W.R., Podust, L.M.
Deposit date:2014-01-28
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Expanding the Binding Envelope of Cyp51 Inhibitors Targeting Trypanosoma Cruzi with 4-Aminopyridyl-Based Sulfonamide Derivatives
Chembiochem, 15, 2014
4UQH
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CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI CYP51 BOUND TO THE INHIBITOR (R)-N-(3-(1H-INDOL-3-YL)-1-OXO-1-(PYRIDIN-4-YLAMINO)PROPAN-2-YL)-4-(4-(3,4-DIFLUOROPHENYL)PIPERAZIN-1-YL)-2-FLUOROBENZAMIDE.
Descriptor:STEROL 14-ALPHA DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ...
Authors:Calvet, C.M., Vieira, D.F., Choi, J.Y., Cameron, M.D., Gut, J., Kellar, D., Siqueira-Neto, J.L., McKerrow, J.H., Roush, W.R., Podust, L.M.
Deposit date:2014-06-23
Release date:2014-08-20
Last modified:2014-09-10
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency.
J.Med.Chem., 57, 2014
4UVR
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BINDING MODE, SELECTIVITY AND POTENCY OF N-INDOLYL-OXOPYRIDINYL-4- AMINO-PROPANYL-BASED INHIBITORS TARGETING TRYPANOSOMA CRUZI CYP51
Descriptor:STEROL 14-DEMETHYLASE, CYP51, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Vieira, D.F., Choi, J.Y., Calvet, C.M., Gut, J., Kellar, D., Siqueira-Neto, J.L., Johnston, J.B., McKerrow, J.H., Roush, W.R., Podust, L.M.
Deposit date:2014-08-08
Release date:2014-11-26
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
J.Med.Chem., 57, 2014
5GLG
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THE NOVEL FUNCTION OF OSM1 UNDER ANAEROBIC CONDITION IN THE ER WAS REVEALED BY CRYSTAL STRUCTURE OF OSM1, A SOLUBLE FUMARATE REDUCTASE IN YEAST
Descriptor:Fumarate reductase 2, SUCCINIC ACID, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Park, H.H., Choi, J.Y.
Deposit date:2016-07-11
Release date:2017-07-12
Last modified:2018-12-12
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Molecular basis of maintaining an oxidizing environment under anaerobiosis by soluble fumarate reductase.
Nat Commun, 9, 2018
4BJK
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CYP51 OF TRYPANOSOMA BRUCEI BOUND TO (S)-N-(3-(1H-INDOL-3-YL)-1-OXO-1- (PYRIDIN-4-YLAMINO)PROPAN-2-YL)-3,3'-DIFLUORO-(1,1'-BIPHENYL)-4- CARBOXAMIDE
Descriptor:LANOSTEROL 14-ALPHA-DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
Authors:Podust, L.M.
Deposit date:2013-04-18
Release date:2013-09-04
Last modified:2013-10-30
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Rational Development of 4-Aminopyridyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51 as Anti-Chagas Agents.
J.Med.Chem., 56, 2013
4D2K
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CRYSTAL STRUCTURE OF DREP2 CIDE DOMAIN
Descriptor:DREP2
Authors:Jang, T.H., Park, H.H., Kim, Y.G., Jeong, J.H.
Deposit date:2014-05-12
Release date:2015-05-27
Last modified:2017-08-02
Method:X-RAY DIFFRACTION (2.302 Å)
Cite:CIDE domains form functionally important higher-order assemblies for DNA fragmentation.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5UWK
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MATRIX METALLOPROTEINASE-13 COMPLEXED WITH SELECTIVE INHIBITOR COMPOUND (S)-10A
Descriptor:Collagenase 3, ZINC ION, CALCIUM ION, ...
Authors:Taylor, A.B., Cao, X., Hart, P.J.
Deposit date:2017-02-21
Release date:2017-07-12
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors.
J. Med. Chem., 60, 2017
5UWL
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MATRIX METALLOPROTEINASE-13 COMPLEXED WITH SELECTIVE INHIBITOR COMPOUND (S)-17A
Descriptor:Collagenase 3, ZINC ION, CALCIUM ION, ...
Authors:Taylor, A.B., Cao, X., Hart, P.J.
Deposit date:2017-02-21
Release date:2017-07-12
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors.
J. Med. Chem., 60, 2017
5UWM
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MATRIX METALLOPROTEINASE-13 COMPLEXED WITH SELECTIVE INHIBITOR COMPOUND (R)-17A
Descriptor:Collagenase 3, ZINC ION, CALCIUM ION, ...
Authors:Taylor, A.B., Cao, X., Hart, P.J.
Deposit date:2017-02-21
Release date:2017-07-12
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors.
J. Med. Chem., 60, 2017
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