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1DAF
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BU of 1daf by Molmil
DETHIOBIOTIN SYNTHETASE COMPLEXED WITH 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID, ADP, AND CALCIUM
Descriptor: 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID, ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, ...
Authors:Huang, W, Jia, J, Schneider, G, Lindqvist, Y.
Deposit date:1995-05-08
Release date:1996-06-20
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Mechanism of an ATP-dependent carboxylase, dethiobiotin synthetase, based on crystallographic studies of complexes with substrates and a reaction intermediate.
Biochemistry, 34, 1995
1ECE
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BU of 1ece by Molmil
ACIDOTHERMUS CELLULOLYTICUS ENDOCELLULASE E1 CATALYTIC DOMAIN IN COMPLEX WITH A CELLOTETRAOSE
Descriptor: ENDOCELLULASE E1, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose
Authors:Sakon, J, Thomas, S.R, Himmel, M.E, Karplus, P.A.
Deposit date:1996-04-04
Release date:1996-10-14
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structure of thermostable family 5 endocellulase E1 from Acidothermus cellulolyticus in complex with cellotetraose.
Biochemistry, 35, 1996
1DAI
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BU of 1dai by Molmil
DETHIOBIOTIN SYNTHETASE COMPLEXED WITH 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID
Descriptor: 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID, DETHIOBIOTIN SYNTHETASE
Authors:Huang, W, Jia, J, Schneider, G, Lindqvist, Y.
Deposit date:1995-05-08
Release date:1996-06-20
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Mechanism of an ATP-dependent carboxylase, dethiobiotin synthetase, based on crystallographic studies of complexes with substrates and a reaction intermediate.
Biochemistry, 34, 1995
1DLR
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BU of 1dlr by Molmil
METHOTREXATE-RESISTANT VARIANTS OF HUMAN DIHYDROFOLATE REDUCTASE WITH SUBSTITUTION OF LEUCINE 22: KINETICS, CRYSTALLOGRAPHY AND POTENTIAL AS SELECTABLE MARKERS
Descriptor: 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE, DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Cody, V, Galitsky, N, Luft, J.R, Pangborn, W.
Deposit date:1995-01-25
Release date:1995-04-20
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Methotrexate-resistant variants of human dihydrofolate reductase with substitutions of leucine 22. Kinetics, crystallography, and potential as selectable markers.
J.Biol.Chem., 270, 1995
4G84
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BU of 4g84 by Molmil
Crystal structure of human HisRS
Descriptor: CHLORIDE ION, Histidine--tRNA ligase, cytoplasmic, ...
Authors:Wei, Z, Wu, J, Zhou, J.J, Yang, X.-L, Zhang, M, Schimmel, P.
Deposit date:2012-07-21
Release date:2012-09-26
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Internally Deleted Human tRNA Synthetase Suggests Evolutionary Pressure for Repurposing.
Structure, 20, 2012
4GFO
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BU of 4gfo by Molmil
TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE
Descriptor: 1,2-ETHANEDIOL, 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, GLYCEROL, ...
Authors:Eigenbrot, C, Ultsch, M.
Deposit date:2012-08-03
Release date:2013-06-19
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4G85
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BU of 4g85 by Molmil
Crystal structure of human HisRS
Descriptor: Histidine-tRNA ligase, cytoplasmic
Authors:Wei, Z, Wu, J, Zhou, J.J, Yang, X.-L, Zhang, M, Schimmel, P.
Deposit date:2012-07-21
Release date:2012-09-26
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.11 Å)
Cite:Internally Deleted Human tRNA Synthetase Suggests Evolutionary Pressure for Repurposing.
Structure, 20, 2012
4GIH
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BU of 4gih by Molmil
Tyk2 (JH1) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE
Descriptor: 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Ultsch, M.H.
Deposit date:2012-08-08
Release date:2013-06-19
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4GFM
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BU of 4gfm by Molmil
JAK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE
Descriptor: 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, Tyrosine-protein kinase JAK2
Authors:Eigenbrot, C, Ultsch, M.
Deposit date:2012-08-03
Release date:2013-06-19
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4GMY
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BU of 4gmy by Molmil
JAK2 kinase (JH1 domain) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE
Descriptor: 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide, Tyrosine-protein kinase JAK2
Authors:Murray, J.M, Shia, S.
Deposit date:2012-08-16
Release date:2013-06-19
Last modified:2013-08-07
Method:X-RAY DIFFRACTION (2.403 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
3ZNC
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BU of 3znc by Molmil
MURINE CARBONIC ANHYDRASE IV COMPLEXED WITH BRINZOLAMIDE
Descriptor: (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE IV, ZINC ION
Authors:Stams, T, Chen, Y, Christianson, D.W.
Deposit date:1998-02-10
Release date:1999-03-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of murine carbonic anhydrase IV and human carbonic anhydrase II complexed with brinzolamide: molecular basis of isozyme-drug discrimination.
Protein Sci., 7, 1998
4HGE
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BU of 4hge by Molmil
JAK2 kinase (JH1 domain) in complex with compound 8
Descriptor: N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK2
Authors:Eigenbrot, C, Ultsch, M.
Deposit date:2012-10-08
Release date:2012-10-24
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of potent and selective pyrazolopyrimidine janus kinase 2 inhibitors.
J.Med.Chem., 55, 2012
4HLA
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BU of 4hla by Molmil
Crystal structure of wild type HIV-1 protease in complex with darunavir
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease
Authors:Yedidi, R.S, Garimella, H, Palmer, I, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
Deposit date:2012-10-16
Release date:2013-07-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:P2' benzene carboxylic acid moiety is associated with decrease in cellular uptake: evaluation of novel non-peptidic HIV-1 protease inhibitors containing P2 bis-tetrahydrofuran moiety.
Antimicrob.Agents Chemother., 57, 2013
4HQX
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BU of 4hqx by Molmil
CRYSTAL STRUCTURE OF HUMAN PDGF-BB IN COMPLEX WITH A Modified nucleotide aptamer (SOMAmer SL4)
Descriptor: MAGNESIUM ION, Platelet-derived growth factor subunit B, SODIUM ION, ...
Authors:Davies, D.R, Edwards, T.E, Janjic, N, Gelinas, A.D, Zhang, C, Jarvis, T.C.
Deposit date:2012-10-26
Release date:2012-11-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Unique motifs and hydrophobic interactions shape the binding of modified DNA ligands to protein targets.
Proc.Natl.Acad.Sci.USA, 109, 2012
4I5C
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BU of 4i5c by Molmil
The Jak1 kinase domain in complex with inhibitor
Descriptor: 1,2-ETHANEDIOL, 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile, Tyrosine-protein kinase JAK1
Authors:Fong, R, Lupardus, P.J.
Deposit date:2012-11-28
Release date:2013-05-22
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel triazolo-pyrrolopyridines as inhibitors of Janus kinase 1.
Bioorg.Med.Chem.Lett., 23, 2013
4HQU
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BU of 4hqu by Molmil
Crystal structure of human PDGF-BB in complex with a modified nucleotide aptamer (SOMAmer SL5)
Descriptor: MAGNESIUM ION, Platelet-derived growth factor subunit B, SODIUM ION, ...
Authors:Davies, D.R, Edwards, T.E, Janjic, N, Gelinas, A.D, Zhang, C, Jarvis, T.C.
Deposit date:2012-10-26
Release date:2012-11-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Unique motifs and hydrophobic interactions shape the binding of modified DNA ligands to protein targets.
Proc.Natl.Acad.Sci.USA, 109, 2012
4I5Q
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BU of 4i5q by Molmil
Crystal structure and catalytic mechanism for peroplasmic disulfide-bond isomerase DsbC from Salmonella enterica serovar Typhimurium
Descriptor: MAGNESIUM ION, Thiol:disulfide interchange protein DsbC
Authors:Ha, N.C, Li, J, Kim, J.S, Yoon, B.Y, Yeom, J.H, Lee, K.
Deposit date:2012-11-28
Release date:2013-10-16
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.962 Å)
Cite:Crystal structure of the periplasmic disulfide-bond isomerase DsbC from Salmonella enterica serovar Typhimurium and the mechanistic implications.
J.Struct.Biol., 183, 2013
4I8W
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BU of 4i8w by Molmil
Crystal structure of wild type HIV-1 protease in complex with non-peptidic inhibitor, GRL007
Descriptor: 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid, Protease
Authors:Yedidi, R.S, Palmer, I, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
Deposit date:2012-12-04
Release date:2013-07-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:P2' benzene carboxylic acid moiety is associated with decrease in cellular uptake: evaluation of novel non-peptidic HIV-1 protease inhibitors containing P2 bis-tetrahydrofuran moiety.
Antimicrob.Agents Chemother., 57, 2013
4HYS
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BU of 4hys by Molmil
Crystal structure of JNK1 in complex with JIP1 peptide and 4-(4-Indazol-1-yl-pyrimidin-2-ylamino)-cyclohexan
Descriptor: C-Jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclohexanol
Authors:Kuglstatter, A, Janson, C.
Deposit date:2012-11-14
Release date:2013-10-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.415 Å)
Cite:Development of amino-pyrimidine inhibitors of c-Jun N-terminal kinase (JNK): kinase profiling guided optimization of a 1,2,3-benzotriazole lead.
Bioorg.Med.Chem.Lett., 23, 2013
4I8Z
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BU of 4i8z by Molmil
Crystal structure of wild type HIV-1 protease in complex with non-peptidic inhibitor, GRL008
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease
Authors:Yedidi, R.S, Palmer, I, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
Deposit date:2012-12-04
Release date:2013-07-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:P2' benzene carboxylic acid moiety is associated with decrease in cellular uptake: evaluation of novel non-peptidic HIV-1 protease inhibitors containing P2 bis-tetrahydrofuran moiety.
Antimicrob.Agents Chemother., 57, 2013
4I9H
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BU of 4i9h by Molmil
Crystal structure of rabbit LDHA in complex with AP28669
Descriptor: 1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol, L-lactate dehydrogenase A chain
Authors:Zhou, T, Stephan, Z.G, Kohlmann, A, Li, F, Commodore, L, Greenfield, M.T, Shakespeare, W.C, Zhu, X, Dalgarno, D.C.
Deposit date:2012-12-05
Release date:2013-01-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors.
J.Med.Chem., 56, 2013
4HYU
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BU of 4hyu by Molmil
Crystal structure of JNK1 in complex with JIP1 peptide and 4-{4-[4-(3-Methanesulfonyl-propoxy)-indazol-1-yl]-pyrimidin-2-ylamino}-cyclohexan
Descriptor: C-Jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2012-11-14
Release date:2013-10-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.152 Å)
Cite:Development of amino-pyrimidine inhibitors of c-Jun N-terminal kinase (JNK): kinase profiling guided optimization of a 1,2,3-benzotriazole lead.
Bioorg.Med.Chem.Lett., 23, 2013
4I8X
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BU of 4i8x by Molmil
Crystal structure of rabbit LDHA in complex with AP27460
Descriptor: 6-phenylpyridine-3-carboxylic acid, L-lactate dehydrogenase A chain
Authors:Zhou, T, Stephan, Z.G, Kohlmann, A, Li, F, Commodore, L, Greenfield, M.T, Zhu, X, Dalgarno, D.C.
Deposit date:2012-12-04
Release date:2013-01-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors.
J.Med.Chem., 56, 2013
4I9N
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BU of 4i9n by Molmil
Crystal structure of rabbit LDHA in complex with AP28161 and AP28122
Descriptor: 6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid, 6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid, L-lactate dehydrogenase A chain
Authors:Zhou, T, Kohlmann, A, Stephan, Z.G, Li, F, Commodore, L, Greenfield, M.T, Shakespeare, W.C, Zhu, X, Dalgarno, D.C.
Deposit date:2012-12-05
Release date:2013-01-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors.
J.Med.Chem., 56, 2013
4I9U
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BU of 4i9u by Molmil
Crystal structure of rabbit LDHA in complex with a fragment inhibitor AP26256
Descriptor: 6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid, L-lactate dehydrogenase A chain
Authors:Zhou, T, Kohlmann, A, Stephan, Z.G, Commodore, L, Greenfield, M.T, Zhu, X, Dalgarno, D.C.
Deposit date:2012-12-05
Release date:2013-01-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors.
J.Med.Chem., 56, 2013

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