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7T99
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BU of 7t99 by Molmil
Crystal structure of engineered CYS-CYS fab dimer CL-205 (LC25)
Descriptor: FAB Heavy Chain, FAB Light Chain, PHOSPHATE ION
Authors:Harris, S.F, Boenig, G.D.L.
Deposit date:2021-12-18
Release date:2022-10-12
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Antibody interfaces revealed through structural mining.
Comput Struct Biotechnol J, 20, 2022
3DYA
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BU of 3dya by Molmil
HIV-1 RT with non-nucleoside inhibitor annulated Pyrazole 1
Descriptor: 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile, REVERSE TRANSCRIPTASE/RIBONUCLEASE H, p51 RT
Authors:Harris, S.F, Villasenor, A.
Deposit date:2008-07-25
Release date:2008-11-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase
J.Med.Chem., 51, 2008
3E01
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BU of 3e01 by Molmil
HIV-RT with non-nucleoside inhibitor annulated pyrazole 2
Descriptor: 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile, Gag-Pol polyprotein
Authors:Harris, S.F, Villasenor, A.
Deposit date:2008-07-30
Release date:2008-11-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase
J.Med.Chem., 51, 2008
7T97
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BU of 7t97 by Molmil
Crystal structure of engineered CYS-CYS fab dimer CH1-207 (HC4)
Descriptor: FAB Heavy chain, FAB Light Chain
Authors:Harris, S.F, Boenig, G.D.L.
Deposit date:2021-12-18
Release date:2022-10-12
Method:X-RAY DIFFRACTION (2.144 Å)
Cite:Antibody interfaces revealed through structural mining.
Comput Struct Biotechnol J, 20, 2022
4ZFF
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BU of 4zff by Molmil
Dual-acting Fab 5A12 in complex with VEGF
Descriptor: Fragment antigen binding (Fab) 5A12 Heavy chain, Fragment antigen binding (Fab) 5A12 Light chain, SULFATE ION, ...
Authors:Harris, S.F, Wu, P.
Deposit date:2015-04-21
Release date:2015-07-01
Last modified:2015-09-16
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Deep Sequencing-guided Design of a High Affinity Dual Specificity Antibody to Target Two Angiogenic Factors in Neovascular Age-related Macular Degeneration.
J.Biol.Chem., 290, 2015
7T98
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BU of 7t98 by Molmil
Crystal structure of engineered CYS-CYS fab dimer VL-108 (LC33)
Descriptor: FAB Heavy Chain, FAB Light Chain
Authors:Harris, S.F, Boenig, G.D.L.
Deposit date:2021-12-18
Release date:2022-10-12
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:Antibody interfaces revealed through structural mining.
Comput Struct Biotechnol J, 20, 2022
4ZFG
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BU of 4zfg by Molmil
Dual-specificity Fab 5A12 in complex with Angiopoietin 2
Descriptor: Angiopoietin-2, CALCIUM ION, Fragment antigen binding 5A12 heavy chain, ...
Authors:Harris, S.F, Wu, P.
Deposit date:2015-04-21
Release date:2015-07-01
Last modified:2015-09-16
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Deep Sequencing-guided Design of a High Affinity Dual Specificity Antibody to Target Two Angiogenic Factors in Neovascular Age-related Macular Degeneration.
J.Biol.Chem., 290, 2015
4ZK5
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BU of 4zk5 by Molmil
MAP4K4 in complex with inhibitor GNE-495
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide, MAGNESIUM ION, ...
Authors:Harris, S.F, Wu, P, Coons, M.
Deposit date:2015-04-29
Release date:2015-09-02
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Structure-Based Design of GNE-495, a Potent and Selective MAP4K4 Inhibitor with Efficacy in Retinal Angiogenesis.
Acs Med.Chem.Lett., 6, 2015
5VO2
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BU of 5vo2 by Molmil
DLK in complex with inhibitor 5-(1-isopropyl-5-(1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-3-yl)-3-(trifluoromethyl)pyridin-2-amine (compound 7)
Descriptor: 5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12
Authors:HARRIS, S.F, YIN, J.
Deposit date:2017-05-01
Release date:2017-10-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:Selective Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12) with Activity in a Model of Alzheimer's Disease.
J. Med. Chem., 60, 2017
5VO1
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BU of 5vo1 by Molmil
DLK in complex with compound 10 (5-(1-isopropyl-5-(3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl)-1H-pyrazol-3-yl)-3-(trifluoromethyl)pyridin-2-amine)
Descriptor: 5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12
Authors:HARRIS, S.F, YIN, J.
Deposit date:2017-05-01
Release date:2017-10-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Selective Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12) with Activity in a Model of Alzheimer's Disease.
J. Med. Chem., 60, 2017
5CEO
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BU of 5ceo by Molmil
DLK in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile
Descriptor: 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile, Mitogen-activated protein kinase kinase kinase 12
Authors:HARRIS, S.F, YIN, J.
Deposit date:2015-07-07
Release date:2015-10-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
5CEN
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BU of 5cen by Molmil
Crystal structure of DLK (kinase domain)
Descriptor: Mitogen-activated protein kinase kinase kinase 12
Authors:HARRIS, S.F, YIN, J.
Deposit date:2015-07-07
Release date:2015-10-14
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
5CEP
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BU of 5cep by Molmil
DLK in complex with inhibitor N-(1-isopropyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine
Descriptor: Mitogen-activated protein kinase kinase kinase 12, N-(5-piperidin-4-yl-1-propan-2-yl-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine
Authors:HARRIS, S.F, YIN, J.
Deposit date:2015-07-07
Release date:2015-10-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
5CEQ
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BU of 5ceq by Molmil
DLK in complex with inhibitor 2-((1-cyclopentyl-5-(1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-3-yl)amino)isonicotinonitrile
Descriptor: 2-[[1-cyclopentyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile, Mitogen-activated protein kinase kinase kinase 12
Authors:HARRIS, S.F, YIN, J.
Deposit date:2015-07-07
Release date:2015-10-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.911 Å)
Cite:Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
5CVL
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BU of 5cvl by Molmil
WDR48 (UAF-1), residues 2-580
Descriptor: GOLD ION, PHOSPHATE ION, WD repeat-containing protein 48
Authors:HARRIS, S.F, YIN, J.
Deposit date:2015-07-27
Release date:2015-10-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural Insights into WD-Repeat 48 Activation of Ubiquitin-Specific Protease 46.
Structure, 23, 2015
5DFV
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BU of 5dfv by Molmil
CRYSTAL STRUCTURE OF HUMAN CD81 LARGE EXTRACELLULAR LOOP IN COMPLEX WITH MURINE FAB FRAGMENT K04
Descriptor: CD81 antigen, FAB HEAVY CHAIN, FAB LIGHT CHAIN
Authors:Harris, S.F, Wong, A, Kuglstatter, A.
Deposit date:2015-08-27
Release date:2015-12-16
Last modified:2016-03-02
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:VH-VL orientation prediction for antibody humanization candidate selection: A case study.
Mabs, 8, 2016
5CVM
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BU of 5cvm by Molmil
USP46~ubiquitin BEA covalent complex
Descriptor: Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 46, ZINC ION
Authors:Harris, S.F, Yin, J.
Deposit date:2015-07-27
Release date:2015-10-07
Last modified:2015-11-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Insights into WD-Repeat 48 Activation of Ubiquitin-Specific Protease 46.
Structure, 23, 2015
5CVO
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BU of 5cvo by Molmil
WDR48:USP46~ubiquitin ternary complex
Descriptor: Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 46, WD repeat-containing protein 48, ...
Authors:Harris, S.F, Yin, J.
Deposit date:2015-07-27
Release date:2015-10-07
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.885 Å)
Cite:Structural Insights into WD-Repeat 48 Activation of Ubiquitin-Specific Protease 46.
Structure, 23, 2015
5DFW
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BU of 5dfw by Molmil
CRYSTAL STRUCTURE OF HUMAN CD81 LARGE EXTRACELLULAR LOOP IN COMPLEX WITH SINGLE CHAIN FV FRAGMENT K13
Descriptor: CD81 antigen, SINGLE CHAIN FV FRAGMENT
Authors:Harris, S.F, Villasenor, A, Kuglstatter, A.
Deposit date:2015-08-27
Release date:2015-12-16
Last modified:2016-03-02
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:VH-VL orientation prediction for antibody humanization candidate selection: A case study.
Mabs, 8, 2016
5CVN
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BU of 5cvn by Molmil
WDR48 (2-580):USP46~ubiquitin ternary complex
Descriptor: Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 46, WD repeat-containing protein 48, ...
Authors:Harris, S.F, Yin, J.
Deposit date:2015-07-27
Release date:2015-10-07
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.36 Å)
Cite:Structural Insights into WD-Repeat 48 Activation of Ubiquitin-Specific Protease 46.
Structure, 23, 2015
6EJG
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BU of 6ejg by Molmil
CRYSTAL STRUCTURE OF HUMAN CD81 LARGE EXTRACELLULAR LOOP IN COMPLEX WITH SINGLE CHAIN FV FRAGMENT 4
Descriptor: CD81 antigen, SINGLE CHAIN FV FRAGMENT
Authors:Harris, S.F, Wong, A, Kuglstatter, A.
Deposit date:2017-09-21
Release date:2018-05-30
Last modified:2018-06-20
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Structure-Guided Combinatorial Engineering Facilitates Affinity and Specificity Optimization of Anti-CD81 Antibodies.
J. Mol. Biol., 430, 2018
6EK2
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BU of 6ek2 by Molmil
CRYSTAL STRUCTURE OF HUMAN CD81 LARGE EXTRACELLULAR LOOP IN COMPLEX WITH SINGLE CHAIN FV FRAGMENT 10
Descriptor: CD81 antigen, SINGLE CHAIN FV FRAGMENT
Authors:Harris, S.F, Villasenor, A, Kuglstatter, A.
Deposit date:2017-09-25
Release date:2018-05-30
Last modified:2018-06-20
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-Guided Combinatorial Engineering Facilitates Affinity and Specificity Optimization of Anti-CD81 Antibodies.
J. Mol. Biol., 430, 2018
3NBP
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BU of 3nbp by Molmil
HIV-1 reverse transcriptase with aminopyrimidine inhibitor 2
Descriptor: 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ...
Authors:Harris, S.F, Villasenor, A.G.
Deposit date:2010-06-03
Release date:2010-08-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
4IH5
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BU of 4ih5 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
Descriptor: 4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine, RNA-directed RNA polymerase
Authors:Harris, S.F, Ghate, M.
Deposit date:2012-12-18
Release date:2013-07-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
4IH6
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BU of 4ih6 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
Descriptor: (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione, RNA-directed RNA polymerase
Authors:Harris, S.F, Wong, A.
Deposit date:2012-12-18
Release date:2013-07-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013

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