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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
4CGG
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BU of 4cgg by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-11-25
Release date:2013-12-04
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
4CJ3
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BU of 4cj3 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-12-19
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
4CJF
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BU of 4cjf by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 1,2-ETHANEDIOL, 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-20
Release date:2014-01-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJR
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BU of 4cjr by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-22
Release date:2014-01-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CIF
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BU of 4cif by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-07
Release date:2014-01-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJK
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BU of 4cjk by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-21
Release date:2014-01-08
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
4CGF
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BU of 4cgf by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 1,2-ETHANEDIOL, 5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ...
Authors:Peat, T.S.
Deposit date:2013-11-23
Release date:2013-12-04
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
4CIE
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BU of 4cie by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-07
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
4CK3
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BU of 4ck3 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-12-24
Release date:2014-01-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
2ETD
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BU of 2etd by Molmil
Crystal structure of a lema protein (tm0961) from thermotoga maritima msb8 at 2.28 A resolution
Descriptor: CHLORIDE ION, lemA protein
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2005-10-27
Release date:2005-11-15
Last modified:2023-01-25
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Crystal structure of LEMA protein (tm0961) from THERMOTOGA MARITIMA at 2.28 A resolution
To be published
2F4I
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BU of 2f4i by Molmil
Crystal structure of an ob-fold protein (tm0957) from thermotoga maritima msb8 at 1.90 A resolution
Descriptor: CHLORIDE ION, MAGNESIUM ION, hypothetical protein TM0957
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2005-11-23
Release date:2006-02-07
Last modified:2023-01-25
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Crystal structure of hypothetical protein (tm0957) from THERMOTOGA MARITIMA at 2.25 A resolution
To be published
4CGJ
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BU of 4cgj 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 (2.15 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CHQ
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BU of 4chq by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 1,2-ETHANEDIOL, 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic 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 (1.95 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJP
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BU of 4cjp by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid, CHLORIDE 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 (2 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CK2
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BU of 4ck2 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 2-(1,2-benzoxazol-3-yl)ethanoic acid, ACETATE ION, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-12-24
Release date:2014-01-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJT
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BU of 4cjt by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 1,2-benzoxazol-3-amine, ACETATE ION, GLYCEROL, ...
Authors:Peat, T.S.
Deposit date:2013-12-23
Release date:2014-01-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4LVP
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BU of 4lvp by Molmil
Crystal structure of IFT81 N-terminal domain
Descriptor: Intraflagellar transport protein 81, Tantalum
Authors:Bhogaraju, S.
Deposit date:2013-07-26
Release date:2013-09-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.323 Å)
Cite:Molecular Basis of Tubulin Transport Within the Cilium by IFT74 and IFT81.
Science, 341, 2013
5AVY
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BU of 5avy by Molmil
Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 20 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 (3.45 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
4LVR
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BU of 4lvr by Molmil
Crystal structure of IFT81 N-terminal domain
Descriptor: Intraflagellar transport protein 81
Authors:Bhogaraju, S.
Deposit date:2013-07-26
Release date:2013-09-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Molecular Basis of Tubulin Transport Within the Cilium by IFT74 and IFT81.
Science, 341, 2013
5AW0
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BU of 5aw0 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 (3.3 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015

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