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2RAY
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BU of 2ray by Molmil
beta-chlorophenetole in complex with T4 lysozyme L99A
Descriptor: (2-chloroethoxy)benzene, Lysozyme, PHOSPHATE ION
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-17
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.798 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBU
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BU of 2rbu by Molmil
Cytochrome C Peroxidase in complex with cyclopentane-carboximidamide
Descriptor: Cytochrome C Peroxidase, PROTOPORPHYRIN IX CONTAINING FE, cyclopentanecarboximidamide
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RC0
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BU of 2rc0 by Molmil
Cytochrome C Peroxidase W191G in complex with 2-imino-4-methylpiperdine
Descriptor: (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine, Cytochrome C Peroxidase, PHOSPHATE ION, ...
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBT
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BU of 2rbt by Molmil
n-methylbenzylamine in complex with Cytochrome C Peroxidase W191G
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Cytochrome C Peroxidase, N-methyl-1-phenylmethanamine, ...
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBX
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BU of 2rbx by Molmil
Cytochrome C Peroxidase W191G in complex with pyrimidine-2,4,6-triamine.
Descriptor: Cytochrome C Peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBW
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BU of 2rbw by Molmil
Cytochrome C Peroxidase W191G in complex with 1,2-dimethyl-1h-pyridin-5-amine
Descriptor: 5-amino-1,2-dimethylpyridinium, Cytochrome C Peroxidase, PHOSPHATE ION, ...
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBR
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BU of 2rbr by Molmil
2-phenoxyethanol in complex with T4 lysozyme L99A/M102Q
Descriptor: 2-phenoxyethanol, Lysozyme, PHOSPHATE ION
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.433 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RB2
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BU of 2rb2 by Molmil
3-methylbenzylazide in complex with T4 lysozyme L99A
Descriptor: 1-(azidomethyl)-3-methylbenzene, Lysozyme, PHOSPHATE ION
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-17
Release date:2008-03-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.463 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBV
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BU of 2rbv by Molmil
Cytochrome C Peroxidase in complex with (1-methyl-1h-pyrrol-2-yl)-methylamine
Descriptor: 1-(1-methyl-1H-pyrrol-2-yl)methanamine, Cytochrome C Peroxidase, PHOSPHATE ION, ...
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBS
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BU of 2rbs by Molmil
(r)(+)-3-chloro-1-phenyl-1-propanol in complex with T4 lysozyme L99A/M102Q
Descriptor: (1R)-3-chloro-1-phenylpropan-1-ol, Lysozyme, PHOSPHATE ION
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.557 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RAZ
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BU of 2raz by Molmil
4-(methylthio)nitrobenzene in complex with T4 lysozyme L99A
Descriptor: 1-(methylsulfanyl)-4-nitrobenzene, Lysozyme, PHOSPHATE ION
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-17
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.641 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBP
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BU of 2rbp by Molmil
2-(n-propylthio)ethanol in complex with T4 lysozyme L99A/M102Q
Descriptor: 2-(propylsulfanyl)ethanol, Lysozyme, PHOSPHATE ION
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.467 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RC2
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BU of 2rc2 by Molmil
Cytochrome C Peroxidase W191G in complex with 1-methyl-2-vinyl-pyridinium
Descriptor: 2-ethenyl-1-methylpyridinium, Cytochrome C Peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBY
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BU of 2rby by Molmil
1-methyl-5-imidazolecarboxaldehyde in complex with Cytochrome C Peroxidase W191G
Descriptor: 1-methyl-1H-imidazole-5-carbaldehyde, Cytochrome C Peroxidase, PHOSPHATE ION, ...
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RB0
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BU of 2rb0 by Molmil
2,6-difluorobenzylbromide complex with T4 lysozyme L99A
Descriptor: 2-(bromomethyl)-1,3-difluorobenzene, Lysozyme, PHOSPHATE ION
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-17
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBN
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BU of 2rbn by Molmil
N-phenylglycinonitrile in complex with T4 lysozyme L99A/M102Q
Descriptor: (phenylamino)acetonitrile, Lysozyme, PHOSPHATE ION
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBZ
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BU of 2rbz by Molmil
Cytochrome C Peroxidase W191G in complex 3-methoxypyridine
Descriptor: 3-methoxypyridine, Cytochrome C Peroxidase, PHOSPHATE ION, ...
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
4UQV
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BU of 4uqv by Molmil
methanococcus jannaschii serine hydroxymethyl-transferase in complex with PLP
Descriptor: PYRIDOXAL-5'-PHOSPHATE, SERINE HYDROXYMETHYLTRANSFERASE
Authors:Saccoccia, F, Angelucci, F, Ilari, A.
Deposit date:2014-06-25
Release date:2014-07-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3 Å)
Cite:The Crystal Structure of Archaeal Serine Hydroxymethyltransferase Reveals Idiosyncratic Features Likely Required to Withstand High Temperatures.
Proteins, 82, 2014
6T9S
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BU of 6t9s by Molmil
Human Butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N-[(1S)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide
Descriptor: (2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamid e, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(5-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Brazzolotto, X, Sinko, G, Marakovic, N, Knezevic, A.
Deposit date:2019-10-28
Release date:2020-07-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Enantioseparation, in vitro testing, and structural characterization of triple-binding reactivators of organophosphate-inhibited cholinesterases.
Biochem.J., 477, 2020
7U5Z
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BU of 7u5z by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with JLJ353
Descriptor: 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT
Authors:Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S.
Deposit date:2022-03-03
Release date:2023-03-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design, synthesis, and biological testing of biphenylmethyloxazole inhibitors targeting HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 84, 2023
6BGA
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BU of 6bga by Molmil
2B4 I-Ek TCR-MHC complex with affinity-enhancing Velcro peptide
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2B4 peptide,MHC I-Ek B chain, ...
Authors:Gee, M.H, Sibener, L.V, Birnbaum, M.E, Jude, K.M, Garcia, K.C.
Deposit date:2017-10-27
Release date:2018-07-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.307 Å)
Cite:Stress-testing the relationship between T cell receptor/peptide-MHC affinity and cross-reactivity using peptide velcro.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6T9P
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BU of 6t9p by Molmil
Human Butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N-[(1R)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide
Descriptor: (R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylpropyl)acetamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[1-deoxy-alpha-D-tagatopyranose-(2-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Brazzolotto, X, Sinko, G, Marakovic, N, Knezevic, A.
Deposit date:2019-10-28
Release date:2020-07-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Enantioseparation, in vitro testing, and structural characterization of triple-binding reactivators of organophosphate-inhibited cholinesterases.
Biochem.J., 477, 2020
2RB1
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BU of 2rb1 by Molmil
2-ethoxyphenol in complex with T4 lysozyme L99A
Descriptor: 2-ethoxyphenol, Lysozyme, PHOSPHATE ION
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-17
Release date:2008-06-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing
J.Mol.Biol., 377, 2008
2YGY
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BU of 2ygy by Molmil
Structure of wild type E. coli N-acetylneuraminic acid lyase in space group P21 crystal form II
Descriptor: CHLORIDE ION, N-ACETYLNEURAMINATE LYASE, PENTAETHYLENE GLYCOL
Authors:Campeotto, I, Nelson, A, Berry, A, Phillips, S.E.V, Pearson, A.R.
Deposit date:2011-04-23
Release date:2012-04-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Pathological macromolecular crystallographic data affected by twinning, partial-disorder and exhibiting multiple lattices for testing of data processing and refinement tools.
Sci Rep, 8, 2018
1SS1
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BU of 1ss1 by Molmil
STAPHYLOCOCCAL PROTEIN A, B-DOMAIN, Y15W MUTANT, NMR, 25 STRUCTURES
Descriptor: Immunoglobulin G binding protein A
Authors:Sato, S, Religa, T.L, Daggett, V, Fersht, A.R.
Deposit date:2004-03-23
Release date:2004-04-06
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:From The Cover: Testing protein-folding simulations by experiment: B domain of protein A.
Proc.Natl.Acad.Sci.USA, 101, 2004

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