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4CE9
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BU of 4ce9 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, GLYCEROL, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CED
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BU of 4ced by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CEQ
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BU of 4ceq by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
5AW9
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BU of 5aw9 by Molmil
Kinetics by X-ray crystallography: native E2.MgF42-.2K+ crystal for Rb+ bound crystals
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
6DCG
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BU of 6dcg by Molmil
Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology
Descriptor: (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A.
Deposit date:2018-05-06
Release date:2018-08-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
5AW7
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BU of 5aw7 by Molmil
Kinetics by X-ray crystallography: Rb+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 11.3 min
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
5AVQ
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BU of 5avq by Molmil
Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 0.75 min.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
5AW1
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BU of 5aw1 by Molmil
Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 85 min
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
5B2K
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BU of 5b2k by Molmil
A crucial role of Cys218 in the stabilization of an unprecedented auto-inhibition form of MAP2K7
Descriptor: Dual specificity mitogen-activated protein kinase kinase 7
Authors:Sogabe, Y, Hashimoto, T, Matsumoto, T, Kirii, Y, Sawa, M, Kinoshita, T.
Deposit date:2016-01-19
Release date:2016-04-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:A crucial role of Cys218 in configuring an unprecedented auto-inhibition form of MAP2K7
Biochem.Biophys.Res.Commun., 473, 2016
5AVS
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BU of 5avs by Molmil
Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 3.5 min
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
5AW4
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BU of 5aw4 by Molmil
Kinetics by X-ray crystallography: Rb+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 1.5 min
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
5AVT
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BU of 5avt by Molmil
Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 5 min
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
5AW3
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BU of 5aw3 by Molmil
Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 100 min
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
5AVR
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BU of 5avr by Molmil
Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 1.5 min
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
5AVZ
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BU of 5avz by Molmil
Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 55 min
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
5AVU
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BU of 5avu by Molmil
Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 7.0 min
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
5AW2
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BU of 5aw2 by Molmil
Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 85 min
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
5B2M
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BU of 5b2m by Molmil
A crucial role of Cys218 in the stabilization of an unprecedented auto-inhibition form of MAP2K7
Descriptor: Dual specificity mitogen-activated protein kinase kinase 7
Authors:Sogabe, Y, Hashimoto, T, Matsumoto, T, Kirii, Y, Sawa, M, Kinoshita, T.
Deposit date:2016-01-19
Release date:2016-04-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.06 Å)
Cite:A crucial role of Cys218 in configuring an unprecedented auto-inhibition form of MAP2K7
Biochem.Biophys.Res.Commun., 473, 2016
4CGI
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BU of 4cgi by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-11-25
Release date:2013-12-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CGH
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BU of 4cgh by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-11-25
Release date:2013-12-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CHN
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BU of 4chn by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 1,2-ETHANEDIOL, 2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid, ACETATE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-04
Release date:2013-12-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJU
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BU of 4cju by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-12-23
Release date:2014-01-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJ5
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BU of 4cj5 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-19
Release date:2014-01-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJQ
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BU of 4cjq by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-12-22
Release date:2014-01-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CK1
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BU of 4ck1 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-23
Release date:2014-01-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014

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數據於2024-07-17公開中

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