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4ERF
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BU of 4erf by Molmil
crystal structure of MDM2 (17-111) in complex with compound 29 (AM-8553)
Descriptor: E3 ubiquitin-protein ligase Mdm2, {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
Authors:Huang, X.
Deposit date:2012-04-20
Release date:2012-05-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design of novel inhibitors of the MDM2-p53 interaction.
J.Med.Chem., 55, 2012
4MQU
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BU of 4mqu by Molmil
Human GKRP complexed to AMG-3969 and S6P
Descriptor: 2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
Authors:St Jean, D.J, Ashton, K.S, Bartberger, M.D, Chen, J, Chmait, S, Cupples, R, Galbreath, E, Helmering, J, Jordan, S.R, Liu, L.
Deposit date:2013-09-16
Release date:2014-05-07
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles.
J.Med.Chem., 57, 2014
4ERE
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BU of 4ere by Molmil
crystal structure of MDM2 (17-111) in complex with compound 23
Descriptor: E3 ubiquitin-protein ligase Mdm2, SULFATE ION, [(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid
Authors:Huang, X.
Deposit date:2012-04-20
Release date:2012-05-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-based design of novel inhibitors of the MDM2-p53 interaction.
J.Med.Chem., 55, 2012
5SX5
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BU of 5sx5 by Molmil
Crystal Structure of panitumumab in complex with epidermal growth factor receptor domain 3 mutant S468R.
Descriptor: 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ...
Authors:Sickmier, E.A.
Deposit date:2016-08-09
Release date:2016-10-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The Panitumumab EGFR Complex Reveals a Binding Mechanism That Overcomes Cetuximab Induced Resistance.
Plos One, 11, 2016
5TIO
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BU of 5tio by Molmil
Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607
Descriptor: (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ...
Authors:Shaffer, P.L, Huang, X, Chen, H.
Deposit date:2016-10-03
Release date:2017-01-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Crystal Structures of Human GlyRa3 Bound to a Novel Class of Potentiators with Efficacy in a Mouse Model of Neuropathic Pain
To Be Published
5TIN
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BU of 5tin by Molmil
Crystal Structure of Human Glycine Receptor alpha-3 Mutant N38Q Bound to AM-3607
Descriptor: (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, CHLORIDE ION, GLYCINE, ...
Authors:Shaffer, P.L, Huang, X, Chen, H.
Deposit date:2016-10-03
Release date:2017-01-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Crystal Structures of Human GlyRa3 Bound to a Novel Class of Potentiators with Efficacy in a Mouse Model of Neuropathic Pain
To Be Published
6OHR
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BU of 6ohr by Molmil
Structure of compound 5 bound human Phospholipase D1 catalytic domain
Descriptor: 4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide, Phospholipase D1, chimeric constuct
Authors:Metrick, C.M, Chodaparambil, J.V.
Deposit date:2019-04-06
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Human PLD structures enable drug design and characterization of isoenzyme selectivity.
Nat.Chem.Biol., 16, 2020
6OHO
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BU of 6oho by Molmil
Structure of human Phospholipase D2 catalytic domain
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, GLYCEROL, Phospholipase D2, ...
Authors:Metrick, C.M, Chodaparambil, J.V.
Deposit date:2019-04-06
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Human PLD structures enable drug design and characterization of isoenzyme selectivity.
Nat.Chem.Biol., 16, 2020
6OHP
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BU of 6ohp by Molmil
Structure of compound 1 (halopemide) bound human Phospholipase D2 catalytic domain
Descriptor: GLYCEROL, N-{2-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]ethyl}-4-fluorobenzamide, Phospholipase D2, ...
Authors:Metrick, C.M, Chodaparambil, J.V.
Deposit date:2019-04-06
Release date:2020-02-19
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Human PLD structures enable drug design and characterization of isoenzyme selectivity.
Nat.Chem.Biol., 16, 2020
6OHQ
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BU of 6ohq by Molmil
Structure of compound 4 bound human Phospholipase D2 catalytic domain
Descriptor: 4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide, Phospholipase D2, SULFATE ION
Authors:Metrick, C.M, Chodaparambil, J.V.
Deposit date:2019-04-06
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.694 Å)
Cite:Human PLD structures enable drug design and characterization of isoenzyme selectivity.
Nat.Chem.Biol., 16, 2020
6OHS
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BU of 6ohs by Molmil
Structure of compound 3 (ML299) bound human Phospholipase D2 catalytic domain
Descriptor: 4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide, Phospholipase D2
Authors:Metrick, C.M, Chodaparambil, J.V.
Deposit date:2019-04-06
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Human PLD structures enable drug design and characterization of isoenzyme selectivity.
Nat.Chem.Biol., 16, 2020
6OHM
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BU of 6ohm by Molmil
Structure of tungstate bound human Phospholipase D2 catalytic domain
Descriptor: GLYCEROL, Phospholipase D2, SULFATE ION, ...
Authors:Metrick, C.M, Chodaparambil, J.V.
Deposit date:2019-04-06
Release date:2020-02-19
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.895 Å)
Cite:Human PLD structures enable drug design and characterization of isoenzyme selectivity.
Nat.Chem.Biol., 16, 2020
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