Author results

6DA4
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JAK3 WITH CYANAMIDE CP10
Descriptor:Tyrosine-protein kinase JAK3, (Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine
Authors:Vajdos, F.F.
Deposit date:2018-05-01
Release date:2018-11-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 2018
6DB3
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JAK3 WITH CYANAMIDE CP23
Descriptor:Tyrosine-protein kinase JAK3, [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide
Authors:Vajdos, F.F.
Deposit date:2018-05-02
Release date:2018-11-28
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 2018
6DB4
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JAK3 WITH CYANAMIDE CP34
Descriptor:Tyrosine-protein kinase JAK3, N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide
Authors:Vajdos, F.F.
Deposit date:2018-05-02
Release date:2018-11-28
Method:X-RAY DIFFRACTION (1.662 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 2018
6DUD
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JAK3 WITH CYANAMIDE CP12
Descriptor:Tyrosine-protein kinase JAK3, N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, SULFATE ION
Authors:Vajdos, F.F.
Deposit date:2018-06-20
Release date:2018-11-28
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 2018
5TTS
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JAK3 WITH COVALENT INHIBITOR 4
Descriptor:Tyrosine-protein kinase JAK3, 1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one
Authors:Vajdos, F.F.
Deposit date:2016-11-04
Release date:2017-02-22
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans.
J. Med. Chem., 60, 2017
5TTU
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JAK3 WITH COVALENT INHIBITOR 7
Descriptor:Tyrosine-protein kinase JAK3, 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one, SULFATE ION
Authors:Vajdos, F.F.
Deposit date:2016-11-04
Release date:2017-02-22
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans.
J. Med. Chem., 60, 2017
5TTV
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JAK3 WITH COVALENT INHIBITOR 6
Descriptor:Tyrosine-protein kinase JAK3, N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide
Authors:Vajdos, F.F.
Deposit date:2016-11-04
Release date:2017-02-22
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans.
J. Med. Chem., 60, 2017
5TOZ
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JAK3 WITH COVALENT INHIBITOR PF-06651600
Descriptor:Tyrosine-protein kinase JAK3, 1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, SULFATE ION
Authors:Vajdos, F.F.
Deposit date:2016-10-19
Release date:2016-11-09
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Discovery of a JAK3-Selective Inhibitor: Functional Differentiation of JAK3-Selective Inhibition over pan-JAK or JAK1-Selective Inhibition.
ACS Chem. Biol., 11, 2016
5F4L
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HIV-1 GP120 COMPLEX WITH JP-III-048
Descriptor:ENVELOPE GLYCOPROTEIN GP120 of HIV-1 clade C, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
Authors:Liang, S., Hendrickson, W.A.
Deposit date:2015-12-03
Release date:2016-03-30
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition.
Acs Med.Chem.Lett., 7, 2016
5F4P
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HIV-1 GP120 COMPLEX WITH BNM-III-170
Descriptor:ENVELOPE GLYCOPROTEIN GP120 of HIV-1 clade C, N-ACETYL-D-GLUCOSAMINE, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
Authors:Liang, S., Hendrickson, W.A.
Deposit date:2015-12-03
Release date:2016-03-30
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition.
Acs Med.Chem.Lett., 7, 2016
5F4R
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HIV-1 GP120 COMPLEX WITH BNW-IV-147
Descriptor:ENVELOPE GLYCOPROTEIN GP120 of HIV-1 clade C, FORMIC ACID, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Liang, S., Hendrickson, W.A.
Deposit date:2015-12-03
Release date:2016-03-30
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition.
ACS Med Chem Lett, 7, 2016
5F4U
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HIV-1 GP120 COMPLEX WITH BNM-IV-197
Descriptor:ENVELOPE GLYCOPROTEIN GP120 of HIV-1 clade C, N-ACETYL-D-GLUCOSAMINE, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
Authors:Liang, S., Hendrickson, W.A.
Deposit date:2015-12-03
Release date:2016-03-30
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition.
ACS Med Chem Lett, 7, 2016
4Z69
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HUMAN SERUM ALBUMIN COMPLEXED WITH PALMITIC ACID AND DICLOFENAC
Descriptor:Serum albumin, PENTADECANOIC ACID, PALMITIC ACID, ...
Authors:Zhang, Y., Yang, F.
Deposit date:2015-04-04
Release date:2016-01-27
Method:X-RAY DIFFRACTION (2.187 Å)
Cite:Structural basis of non-steroidal anti-inflammatory drug diclofenac binding to human serum albumin.
Chem.Biol.Drug Des., 86, 2015
5AR6
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CRYSTAL STRUCTURE OF PORCINE RNASE 4
Descriptor:RIBONUCLEASE 4, 1,2-ETHANEDIOL
Authors:Liang, S., Acharya, K.R.
Deposit date:2015-09-24
Release date:2016-01-20
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Structural Basis of Substrate Specificity in Porcine Rnase 4.
FEBS J., 283, 2016
5ARJ
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CRYSTAL STRUCTURE OF PORCINE RNASE 4 D80A MUTANT
Descriptor:RIBONUCLEASE 4
Authors:Liang, S., Acharya, K.R.
Deposit date:2015-09-25
Release date:2016-01-20
Last modified:2016-03-16
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural Basis of Substrate Specificity in Porcine Rnase 4.
FEBS J., 283, 2016
5ARK
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CRYSTAL STRUCTURE OF PORCINE RNASE 4 IN COMPLEX WITH DUMP
Descriptor:RIBONUCLEASE 4, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, PHOSPHATE ION
Authors:Liang, S., Acharya, K.R.
Deposit date:2015-09-25
Release date:2016-01-20
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Structural Basis of Substrate Specificity in Porcine Rnase 4.
FEBS J., 283, 2016
5ARL
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CRYSTAL STRUCTURE OF PORCINE RNASE 4 D80A MUTANT IN COMPLEX WITH DCMP
Descriptor:RIBONUCLEASE 4, 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
Authors:Liang, S., Acharya, K.R.
Deposit date:2015-09-25
Release date:2016-01-20
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Structural Basis of Substrate Specificity in Porcine Rnase 4.
FEBS J., 283, 2016
5BOT
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X-RAY CO-STRUCTURE OF MMP-13 WITH ETHYL 5-CARBAMOYL-1H-INDOLE-2-CARBOXYLATE
Descriptor:Collagenase 3, ethyl 5-carbamoyl-1H-indole-2-carboxylate, ZINC ION, ...
Authors:Farrow, N.A., Padyana, A.K.
Deposit date:2015-05-27
Release date:2015-06-17
Last modified:2018-06-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Fragment-based discovery of indole inhibitors of matrix metalloproteinase-13.
J. Med. Chem., 54, 2011
5BOY
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X-RAY CO-STRUCTURE OF MMP-13 WITH ETHYL 5-(1-METHYL-1H-IMIDAZOL-5-YL)-1H-INDOLE-2-CARBOXYLATE
Descriptor:Collagenase 3, ZINC ION, CALCIUM ION, ...
Authors:Farrow, N.A.
Deposit date:2015-05-27
Release date:2015-06-17
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Fragment-based discovery of indole inhibitors of matrix metalloproteinase-13.
J. Med. Chem., 54, 2011
5BPA
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X-RAY CO-STRUCTURE OF MMP-13 WITH 4-[({5-[2-(ETHOXYCARBONYL)-1H-INDOL-5-YL]-1-METHYL-1H-PYRAZOL-3-YL}FORMAMIDO)METHYL]BENZOATE
Descriptor:Collagenase 3, ZINC ION, CALCIUM ION, ...
Authors:Farrow, N.A., Margarit, S.M.
Deposit date:2015-05-27
Release date:2015-06-17
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Fragment-based discovery of indole inhibitors of matrix metalloproteinase-13.
J. Med. Chem., 54, 2011
4OJQ
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CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS3 HELICASE INHIBITOR CO-COMPLEX WITH FRAGMENT 1 [(5-BROMO-1H-INDOL-3-YL)ACETIC ACID]
Descriptor:Serine protease NS3, (5-bromo-1H-indol-3-yl)acetic acid, CALCIUM ION
Authors:Padyana, A.K.
Deposit date:2014-01-21
Release date:2014-03-05
Last modified:2014-04-02
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
J.Med.Chem., 57, 2014
4OK3
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CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS3 HELICASE INHIBITOR CO-COMPLEX WITH COMPOUND 7 [[1-(3-CHLOROBENZYL)-1H-INDOL-3-YL]ACETIC ACID]
Descriptor:Serine protease NS3, [1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid, CALCIUM ION
Authors:Padyana, A.K.
Deposit date:2014-01-21
Release date:2014-03-05
Last modified:2014-04-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
J.Med.Chem., 57, 2014
4OK5
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CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS3 HELICASE INHIBITOR CO-COMPLEX WITH COMPOUND 9 [1-(3-ETHYNYLBENZYL)-1H-INDOL-3-YL]ACETIC ACID]
Descriptor:Serine protease NS3, CALCIUM ION, [1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid
Authors:Padyana, A.K.
Deposit date:2014-01-21
Release date:2014-03-05
Last modified:2014-04-02
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
J.Med.Chem., 57, 2014
4OK6
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CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS3 HELICASE INHIBITOR CO-COMPLEX WITH COMPOUND 13 [[1-(2-METHOXY-5-NITROBENZYL)-1H-INDOL-3-YL]ACETIC ACID]
Descriptor:Serine protease NS3, CALCIUM ION, [1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid
Authors:Padyana, A.K.
Deposit date:2014-01-21
Release date:2014-03-05
Last modified:2014-04-02
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
J.Med.Chem., 57, 2014
4OKS
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CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS3 HELICASE INHIBITOR CO-COMPLEX WITH COMPOUND 19 [[6-(3,5-DIAMINOPHENYL)-1-(2-METHOXY-5-NITROBENZYL)-1H-INDOL-3-YL]ACETIC ACID]
Descriptor:Serine protease NS3, [6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid, CALCIUM ION
Authors:Padyana, A.K.
Deposit date:2014-01-22
Release date:2014-03-05
Last modified:2014-04-02
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
J.Med.Chem., 57, 2014
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