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1HGA
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HIGH RESOLUTION CRYSTAL STRUCTURES AND COMPARISONS OF T STATE DEOXYHAEMOGLOBIN AND TWO LIGANDED T-STATE HAEMOGLOBINS: T(ALPHA-OXY)HAEMOGLOBIN AND T(MET)HAEMOGLOBIN
Descriptor:HEMOGLOBIN (DEOXY) (ALPHA CHAIN), HEMOGLOBIN (DEOXY) (BETA CHAIN), PROTOPORPHYRIN IX CONTAINING FE
Authors:Liddington, R., Derewenda, Z., Dodson, E., Hubbard, R., Dodson, G.
Deposit date:1991-10-31
Release date:1994-01-31
Last modified:2014-11-19
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:High resolution crystal structures and comparisons of T-state deoxyhaemoglobin and two liganded T-state haemoglobins: T(alpha-oxy)haemoglobin and T(met)haemoglobin.
J.Mol.Biol., 228, 1992
1HGB
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HIGH RESOLUTION CRYSTAL STRUCTURES AND COMPARISONS OF T STATE DEOXYHAEMOGLOBIN AND TWO LIGANDED T-STATE HAEMOGLOBINS: T(ALPHA-OXY)HAEMOGLOBIN AND T(MET)HAEMOGLOBIN
Descriptor:HEMOGLOBIN (AQUO MET) (ALPHA CHAIN), HEMOGLOBIN (AQUO MET) (BETA CHAIN), PROTOPORPHYRIN IX CONTAINING FE
Authors:Liddington, R., Derewenda, Z., Dodson, E., Hubbard, R., Dodson, G.
Deposit date:1991-10-31
Release date:1994-01-31
Last modified:2012-10-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:High resolution crystal structures and comparisons of T-state deoxyhaemoglobin and two liganded T-state haemoglobins: T(alpha-oxy)haemoglobin and T(met)haemoglobin.
J.Mol.Biol., 228, 1992
1HGC
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HIGH RESOLUTION CRYSTAL STRUCTURES AND COMPARISONS OF T STATE DEOXYHAEMOGLOBIN AND TWO LIGANDED T-STATE HAEMOGLOBINS: T(ALPHA-OXY)HAEMOGLOBIN AND T(MET)HAEMOGLOBIN
Descriptor:HEMOGLOBIN (OXY) (ALPHA CHAIN), HEMOGLOBIN (DEOXY) (BETA CHAIN), PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Liddington, R., Derewenda, Z., Dodson, E., Hubbard, R., Dodson, G.
Deposit date:1991-10-31
Release date:1994-01-31
Last modified:2014-11-19
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:High resolution crystal structures and comparisons of T-state deoxyhaemoglobin and two liganded T-state haemoglobins: T(alpha-oxy)haemoglobin and T(met)haemoglobin.
J.Mol.Biol., 228, 1992
5FNC
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DYNAMIC UNDOCKING AND THE QUASI-BOUND STATE AS TOOLS FOR DRUG DESIGN
Descriptor:HEAT SHOCK PROTEIN, HSP90-ALPHA, 6-CHLORO-4-N-[(4-METHYLPHENYL)METHYL]PYRIMIDINE- 2,4-DIAMINE, ...
Authors:Ruiz-Carmona, S., Schmidtke, P., Luque, F.J., Baker, L.M., Matassova, N., Davis, B., Roughley, S., Murray, J., Hubbard, R., Barril, X.
Deposit date:2015-11-13
Release date:2016-11-23
Last modified:2017-03-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
5FND
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DYNAMIC UNDOCKING AND THE QUASI-BOUND STATE AS TOOLS FOR DRUG DESIGN
Descriptor:HEAT SHOCK PROTEIN, HSP90-ALPHA, N-(2-AZANYL-6-METHYL-1,3-BENZOTHIAZOL-5-YL)ETHANAMIDE, ...
Authors:Ruiz-Carmona, S., Schmidtke, P., Luque, F.J., Baker, L.M., Matassova, N., Davis, B., Roughley, S., Murray, J., Hubbard, R., Barril, X.
Deposit date:2015-11-13
Release date:2016-11-23
Last modified:2017-03-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
5FNF
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DYNAMIC UNDOCKING AND THE QUASI-BOUND STATE AS TOOLS FOR DRUG DESIGN
Descriptor:HEAT SHOCK PROTEIN, HSP90-ALPHA, SULFATE ION, ...
Authors:Ruiz-Carmona, S., Schmidtke, P., Luque, F.J., Baker, L.M., Matassova, N., Davis, B., Roughley, S., Murray, J., Hubbard, R., Barril, X.
Deposit date:2015-11-13
Release date:2016-11-23
Last modified:2017-03-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
6GL8
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CRYSTAL STRUCTURE OF BCL-2 IN COMPLEX WITH THE NOVEL ORALLY ACTIVE INHIBITOR S55746
Descriptor:Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
Authors:Casara, P., Davidson, J., Claperon, A., Le Toumelin-Braizat, G., Vogler, M., Bruno, A., Chanrion, M., Lysiak-Auvity, G., Le Diguarher, T., Starck, J.B., Chen, I., Whitehead, N., Graham, C., Matassova, N., Dokurno, P., Pedder, C., Wang, Y., Qiu, S., Girard, A.M., Schneider, E., Grave, F., Studeny, A., Guasconi, G., Rocchetti, F., Maiga, S., Henlin, J.M., Colland, F., Kraus-Berthier, L., Le Gouill, S., Dyer, M.J.S., Hubbard, R., Wood, M., Amiot, M., Cohen, G.M., Hickman, J.A., Morris, E., Murray, J., Geneste, O.
Deposit date:2018-05-23
Release date:2018-11-07
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth.
Oncotarget, 9, 2018
4FCP
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TARGETTING CONSERVED WATER MOLECULES: DESIGN OF 4-ARYL-5-CYANOPYRROLO [2,3-D] PYRIMIDINE HSP90 INHIBITORS USING FRAGMENT-BASED SCREENING AND STRUCTURE-BASED OPTIMIZATION
Descriptor:Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine
Authors:Davies, N.G.M., Browne, H., Davies, B., Foloppe, N., Geoffrey, S., Gibbons, B., Hart, T., Drysdale, M., Mansell, H., Massey, A., Matassova, N., Moore, J.D., Murray, J., Pratt, R., Ray, S., Roughley, S.D., Jensen, M.R., Schoepfer, J., Scriven, K., Simmonite, H., Stokes, S., Surgenor, A., Webb, P., Wright, L., Brough, P.
Deposit date:2012-05-25
Release date:2012-10-24
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
4FCQ
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TARGETING CONSERVED WATER MOLECULES: DESIGN OF 4-ARYL-5-CYANOPYRROLO[2,3-D]PYRIMIDINE HSP90 INHIBITORS USING FRAGMENT-BASED SCREENING AND STRUCTURE-BASED OPTIMIZATION
Descriptor:Heat shock protein HSP 90-alpha, 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Authors:Davies, N.G., Browne, H., Davis, B., Foloppe, N., Geoffrey, S., Gibbons, B., Hart, T., Drysdale, M.J., Mansell, H., Massey, A., Matassova, N., Moore, J.D., Murray, J., Pratt, R., Ray, S., Roughley, S.D., Jensen, M.R., Schoepfer, J., Scriven, K., Simmonite, H., Stokes, S., Surgenor, A., Webb, P., Wright, L., Brough, P.
Deposit date:2012-05-25
Release date:2012-10-24
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (2.151 Å)
Cite:Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
4FCR
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TARGETING CONSERVED WATER MOLECULES: DESIGN OF 4-ARYL-5-CYANOPYRROLO[2,3-D]PYRIMIDINE HSP90 INHIBITORS USING FRAGMENT-BASED SCREENING AND STRUCTURE-BASED OPTIMIZATION
Descriptor:Heat shock protein HSP 90-alpha, 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
Authors:Davies, N.G., Browne, H., Davis, B., Foloppe, N., Geoffrey, S., Gibbons, B., Hart, T., Drysdale, M.J., Mansell, H., Massey, A., Matassova, N., Moore, J.D., Murray, J., Pratt, R., Ray, S., Roughley, S.D., Jensen, M.R., Schoepfer, J., Scriven, K., Simmonite, H., Stokes, S., Surgenor, A., Webb, P., Wright, L., Brough, P.
Deposit date:2012-05-25
Release date:2012-10-24
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (1.698 Å)
Cite:Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
5UEU
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BRD4_BD2_A-1107604
Descriptor:Bromodomain-containing protein 4, methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEW
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BRD2 BROMODOMAIN2 WITH A-1360579
Descriptor:Bromodomain-containing protein 2, N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEX
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BRD4_BD2_A-1497627
Descriptor:Bromodomain-containing protein 4, 17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEY
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BRD4_BD2_A-1412838
Descriptor:Bromodomain-containing protein 4, 5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEZ
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BRD4_BD2_A-1342843
Descriptor:Bromodomain-containing protein 4, 5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UF0
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BRD4_BD2-A-35165
Descriptor:Bromodomain-containing protein 4, 2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-06-28
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
1FN3
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CRYSTAL STRUCTURE OF NICKEL RECONSTITUTED HEMOGLOBIN-A CASE FOR PERMANENT, T-STATE HEMOGLOBIN
Descriptor:HEMOGLOBIN ALPHA CHAIN, HEMOGLOBIN BETA CHAIN, PROTOPORPHYRIN IX CONTAINING NI(II)
Authors:Venkateshrao, S., Deepthi, S., Pattabhi, V., Manoharan, P.T.
Deposit date:2000-08-20
Release date:2003-10-07
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Crystal Structure of Nickel Reconstituted Hemoglobin - A Case for Permanent, T-State Hemoglobin
CURR.SCI., 84, 2003