6ESO
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FULL LENGTH HUMAN PLASMA KALLIKREIN WITH INHIBITOR
Descriptor:Plasma kallikrein, N-ACETYL-D-GLUCOSAMINE, N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-1-({4-[(1H-pyrazol-1-yl)methyl]phenyl}methyl)-1H-pyrazole-4-carboxamide
Authors:Partridge, J.R., Choy, R.M.
Deposit date:2017-10-24
Release date:2018-11-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structures of full-length plasma kallikrein bound to highly specific inhibitors describe a new mode of targeted inhibition
To Be Published
6BFP
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BOVINE TRYPSIN BOUND TO POTENT INHIBITOR
Descriptor:Cationic trypsin, CALCIUM ION, 3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid
Authors:Partridge, J.R., Choy, R.M.
Deposit date:2017-10-26
Release date:2018-10-31
Method:X-RAY DIFFRACTION (1.292 Å)
Cite:Structures of full-length plasma kallikrein bound to highly specific inhibitors describe a new mode of targeted inhibition
To Be Published
6EVV
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X-RAY STRUCTURE OF THE COMPLEX BETWEEN HUMAN ALPHA THROMBIN AND NU172, A DUPLEX/QUADRUPLEX 26-MER DNA APTAMER, IN THE PRESENCE OF POTASSIUM IONS.
Descriptor:Prothrombin, NU172, DNA (26-MER), ...
Authors:Troisi, R., Russo Krauss, I., Sica, F.
Deposit date:2017-11-02
Release date:2018-10-24
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Several structural motifs cooperate in determining the highly effective anti-thrombin activity of NU172 aptamer.
Nucleic Acids Res., 2018
6GN7
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X-RAY STRUCTURE OF THE COMPLEX BETWEEN HUMAN ALPHA THROMBIN AND NU172, A DUPLEX/QUADRUPLEX 26-MER DNA APTAMER, IN THE PRESENCE OF SODIUM IONS.
Descriptor:Prothrombin, NU172, DNA (26-MER), ...
Authors:Troisi, R., Russo Krauss, I., Sica, F.
Deposit date:2018-05-30
Release date:2018-10-17
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Several structural motifs cooperate in determining the highly effective anti-thrombin activity of NU172 aptamer.
Nucleic Acids Res., 2018
5YC6
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THE CRYSTAL STRUCTURE OF UPA IN COMPLEX WITH 4-BROMOBENZYLAMIRNE AT PH4.6
Descriptor:Urokinase-type plasminogen activator, 1-(4-BROMOPHENYL)METHANAMINE, SULFATE ION, ...
Authors:Jiang, L.G., Zhang, X., Huang, M.D.
Deposit date:2017-09-06
Release date:2018-10-03
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Halogen bonding for the design of inhibitors by targeting the S1 pocket of serine proteases
Rsc Adv, 8, 2018
5YC7
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THE CRYSTAL STRUCTURE OF UPA IN COMPLEX WITH 4-BROMOBENZYLAMIRNE AT PH7.4
Descriptor:Urokinase-type plasminogen activator, 1-(4-BROMOPHENYL)METHANAMINE, SULFATE ION
Authors:Jiang, L.G., Zhang, X., Huang, M.D.
Deposit date:2017-09-06
Release date:2018-10-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:Halogen bonding for the design of inhibitors by targeting the S1 pocket of serine proteases
Rsc Adv, 8, 2018
6DZF
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ORTHORHOMBIC TRYPSIN CRYOCOOLED TO 100 K WITH 20% XYLOSE AS CRYOPROTECTANT
Descriptor:Cationic trypsin, CALCIUM ION, BENZAMIDINE, ...
Authors:Juers, D.H.
Deposit date:2018-07-03
Release date:2018-09-19
Last modified:2018-10-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The impact of cryosolution thermal contraction on proteins and protein crystals: volumes, conformation and order.
Acta Crystallogr D Struct Biol, 74, 2018
6GFI
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STRUCTURE OF HUMAN MESOTRYPSIN IN COMPLEX WITH APPI VARIANT T11V/M17R/I18F/F34V
Descriptor:PRSS3 protein, Amyloid-beta A4 protein, 1,2-ETHANEDIOL
Authors:Shahar, A., Cohen, I., Radisky, E., Papo, N., Naftaly, S.
Deposit date:2018-04-30
Release date:2018-09-12
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Mapping protein selectivity landscapes using multi-target selective screening and next-generation sequencing of combinatorial libraries.
Nat Commun, 9, 2018
6F5M
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CRYSTAL STRUCTURE OF HIGHLY GLYCOSYLATED HUMAN LEUKOCYTE ELASTASE IN COMPLEX WITH A THIAZOLIDINEDIONE INHIBITOR
Descriptor:Neutrophil elastase, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:Hochscherf, J., Pietsch, M., Tieu, W., Kuan, K., Hautmann, S., Abell, A., Guetschow, M., Niefind, K.
Deposit date:2017-12-01
Release date:2018-08-08
Last modified:2018-08-15
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure of highly glycosylated human leukocyte elastase in complex with an S2' site binding inhibitor.
Acta Crystallogr F Struct Biol Commun, 74, 2018
5WXF
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CRYSTAL STRUCTURE OF UPA IN COMPLEX WITH UPAIN-2-2
Descriptor:Urokinase-type plasminogen activator chain B, upain-2-2 peptide, SULFATE ION
Authors:Jiang, L., Huang, M.
Deposit date:2017-01-07
Release date:2018-07-11
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Cleavage of peptidic inhibitors by target protease is caused by peptide conformational transition.
Biochim. Biophys. Acta, 1862, 2018
5WXO
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CRYSTAL STRUCTURE OF UPA IN COMPLEX WITH UPAIN-2-2-W3A
Descriptor:Urokinase-type plasminogen activator chain B, upain-2-2-W3A peptide
Authors:Jiang, L., Huang, M.
Deposit date:2017-01-08
Release date:2018-07-11
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Cleavage of peptidic inhibitors by target protease is caused by peptide conformational transition.
Biochim. Biophys. Acta, 1862, 2018
5WXP
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CRYSTAL STRUCTURE OF UPA IN COMPLEX WITH UPAIN-2-3-W3A
Descriptor:Urokinase-type plasminogen activator chain B, upain-2-3-W3A peptide, ALANINE, ...
Authors:Jiang, L., Huang, M.
Deposit date:2017-01-08
Release date:2018-07-11
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Cleavage of peptidic inhibitors by target protease is caused by peptide conformational transition.
Biochim. Biophys. Acta, 1862, 2018
5WXQ
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CRYSTAL STRUCTURE OF UPA IN COMPLEX WITH UPAIN-2-4
Descriptor:Urokinase-type plasminogen activator chain B, upain-2-4 peptide
Authors:Jiang, L., Huang, M.
Deposit date:2017-01-08
Release date:2018-07-11
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Crystal structure of uPA in complex with upain-2-4
To Be Published
5WXR
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CRYSTAL STRUCTURE OF UPA IN COMPLEX WITH UPAIN-2-4-W3A
Descriptor:Urokinase-type plasminogen activator chain B, upain-2-4-W3A peptide
Authors:Jiang, L., Huang, M.
Deposit date:2017-01-08
Release date:2018-07-11
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal structure of uPA in complex with upain-2-4-W3A
To Be Published
5WXS
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CRYSTAL STRUCTURE OF UPA IN COMPLEX WITH S2444
Descriptor:Urokinase-type plasminogen activator chain B, (2R)-N-[2-[[(2S)-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-carboxamide
Authors:Jiang, L., Huang, M.
Deposit date:2017-01-08
Release date:2018-07-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of uPA in complex with S2444
To Be Published
5WXT
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CRYSTAL STRUCTURE OF UPA-S195A IN COMPLEX WITH S2444
Descriptor:Urokinase-type plasminogen activator chain B, (2R)-N-[2-[[(2S)-1-[[4-[bis(oxidanyl)amino]phenyl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-carboxamide
Authors:Jiang, L., Huang, M.
Deposit date:2017-01-08
Release date:2018-07-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of uPA-S195A in complex with S2444
To Be Published
5ZFH
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MOUSE KALLIKREIN 7
Descriptor:Kallikrein-7
Authors:Sugawara, H.
Deposit date:2018-03-06
Release date:2018-06-27
Last modified:2018-07-04
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Structure-based drug design to overcome species differences in kallikrein 7 inhibition of 1,3,6-trisubstituted 1,4-diazepan-7-ones.
Bioorg. Med. Chem., 26, 2018
5ZFI
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MOUSE KALLIKREIN 7 IN COMPLEX WITH 6-BENZYL-1,4-DIAZEPAN-7-ONE DERIVATIVE
Descriptor:Kallikrein-7, 2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Sugawara, H.
Deposit date:2018-03-06
Release date:2018-06-27
Last modified:2018-07-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-based drug design to overcome species differences in kallikrein 7 inhibition of 1,3,6-trisubstituted 1,4-diazepan-7-ones.
Bioorg. Med. Chem., 26, 2018
6BJR
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CRYSTAL STRUCTURE OF PROTHROMBIN MUTANT S101C/A470C
Descriptor:Prothrombin, MAGNESIUM ION, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Chinnaraj, M., Chen, Z., Pelc, L., Grese, Z., Bystranowska, D., Di Cera, E., Pozzi, N.
Deposit date:2017-11-06
Release date:2018-06-27
Method:X-RAY DIFFRACTION (6 Å)
Cite:Structure of prothrombin in the closed form reveals new details on the mechanism of activation.
Sci Rep, 8, 2018
5VOE
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DESGLA-XAS195A BOUND TO APTAMER 11F7T
Descriptor:Coagulation factor X, Aptamer 11F7t (36-MER), SODIUM ION, ...
Authors:Gunaratne, R., Kumar, S., Frederiksen, J.W., Stayrook, S., Lohrmann, J.L., Perry, K., Chabata, C.V., Thalji, N.K., Ho, M.D., Arepally, G., Camire, R.M., Krishnaswamy, S.K., Sullenger, B.A.
Deposit date:2017-05-02
Release date:2018-06-20
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Combination of aptamer and drug for reversible anticoagulation in cardiopulmonary bypass.
Nat. Biotechnol., 36, 2018
5VOF
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DESGLA-XAS195A BOUND TO APTAMER 11F7T AND RIVAROXABAN
Descriptor:Coagulation factor X, DNA/RNA (36-MER), 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide, ...
Authors:Krishnaswamy, S., Kumar, S.
Deposit date:2017-05-02
Release date:2018-06-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:DesGla-XaS195A Bound to Aptamer 11F7t and Rivaroxaban
Nat.Biotechnol., 2018
5XRF
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CRYSTAL STRUCTURE OF DA-36, A THROMBIN-LIKE ENZYME FROM DEINAGKISTRODON ACUTUS
Descriptor:Snake venom serine protease Da-36, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Lin, C.-C., Wu, W.-G., Fan, Q., Tian, J., Zhang, Z., Zheng, Y.
Deposit date:2017-06-08
Release date:2018-06-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of Da-36, a thrombin-like enzyme from Deinagkistrodon acutus
To Be Published
6FTY
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COMPLEMENT FACTOR D COMPLEXED WITH COMPOUND 5
Descriptor:Complement factor D, 4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide, GLYCEROL
Authors:Ostermann, N.
Deposit date:2018-02-26
Release date:2018-06-06
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6FTZ
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COMPLEMENT FACTOR D COMPLEXED WITH COMPOUND 6
Descriptor:Complement factor D, ~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide
Authors:Ostermann, N.
Deposit date:2018-02-26
Release date:2018-06-06
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6FUG
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR 3-((3-((3-(AMINOMETHYL)PHENYL)AMINO)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YL)AMINO)PHENOL
Descriptor:Complement factor D, 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
Authors:Mac Sweeney, A., Ostermann, N., Vulpetti, A., Maibaum, J., Erbel, P., Lorthiois, E., Yoon, T., Randl, S., Ruedisser, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
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