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1CE4
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CONFORMATIONAL MODEL FOR THE CONSENSUS V3 LOOP OF THE ENVELOPE PROTEIN GP120 OF HIV-1
Descriptor: PROTEIN (V3 LOOP OF HIV-1 ENVELOPE PROTEIN)
Authors:Vranken, W.F, Fant, F, Budesinsky, M, Borremans, F.A.M.
Deposit date:1999-03-15
Release date:1999-03-18
Last modified:2024-10-30
Method:SOLUTION NMR
Cite:The complete Consensus V3 loop peptide of the envelope protein gp120 of HIV-1 shows pronounced helical character in solution.
FEBS Lett., 374, 1995
1OXR
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BU of 1oxr by Molmil
Aspirin induces its Anti-inflammatory effects through its specific binding to Phospholipase A2: Crystal structure of the complex formed between Phospholipase A2 and Aspirin at 1.9A resolution
Descriptor: 2-(ACETYLOXY)BENZOIC ACID, CALCIUM ION, Phospholipase A2 isoform 3
Authors:Singh, R.K, Ethayathulla, A.S, Jabeen, T, Sharma, S, Kaur, P, Srinivasan, A, Singh, T.P.
Deposit date:2003-04-03
Release date:2004-04-27
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Aspirin induces its anti-inflammatory effects through its specific binding to phospholipase A2: crystal structure of the complex formed between phospholipase A2 and aspirin at 1.9 angstroms resolution.
J.Drug Target., 13, 2005
1H14
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BU of 1h14 by Molmil
Structure of a cold-adapted family 8 xylanase
Descriptor: ENDO-1,4-BETA-XYLANASE
Authors:Van Petegem, F, Collins, T, Meuwis, M.A, Feller, G, Gerday, C, Van Beeumen, J.
Deposit date:2002-07-02
Release date:2003-03-13
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:The Structure of a Cold-Adapted Family 8 Xylanase at 1.3 A Resolution: Structural Adaptations to Cold and Investigation of the Active Site
J.Biol.Chem., 278, 2003
5XZH
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BU of 5xzh by Molmil
Vitamin D receptor with a synthetic ligand ADRO2
Descriptor: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor
Authors:Otero, R, Numoto, N, Ikura, T, Yamada, S, Mourino, A, Makishima, M, Ito, N.
Deposit date:2017-07-12
Release date:2018-07-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:25 S-Adamantyl-23-yne-26,27-dinor-1 alpha ,25-dihydroxyvitamin D3: Synthesis, Tissue Selective Biological Activities, and X-ray Crystal Structural Analysis of Its Vitamin D Receptor Complex.
J. Med. Chem., 61, 2018
4MWC
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BU of 4mwc by Molmil
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1540)
Descriptor: 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J.
Deposit date:2013-09-24
Release date:2014-04-30
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.649 Å)
Cite:Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
1CGH
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BU of 1cgh by Molmil
Human cathepsin G
Descriptor: CATHEPSIN G, N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(oxido)phosphanyl]-2-phenylethyl}-L-prolinamide
Authors:Hof, P, Bode, W.
Deposit date:1996-06-26
Release date:1997-07-07
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The 1.8 A crystal structure of human cathepsin G in complex with Suc-Val-Pro-PheP-(OPh)2: a Janus-faced proteinase with two opposite specificities.
EMBO J., 15, 1996
2V0S
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BU of 2v0s by Molmil
crystal structure of a hairpin exchange variant (LR1) of the targeting LINE-1 retrotransposon endonuclease
Descriptor: GLYCEROL, LR1, MANGANESE (II) ION, ...
Authors:Repanas, K, Zingler, N, Layer, L.E, Schumann, G.G, Perrakis, A, Weichenrieder, O.
Deposit date:2007-05-17
Release date:2007-07-17
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Determinants for DNA Target Structure Selectivity of the Human Line-1 Retrotransposon Endonuclease.
Nucleic Acids Res., 35, 2007
3FH7
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BU of 3fh7 by Molmil
Leukotriene A4 Hydrolase complexed with inhibitor 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidin-1-yl]butanoate.
Descriptor: 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidin-1-yl]butanoate, ACETATE ION, GLYCEROL, ...
Authors:Mamat, B, Davies, D.R.
Deposit date:2008-12-08
Release date:2010-01-05
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}-1-pyrrolidinyl]butanoic acid (DG-051) as a novel leukotriene A4 hydrolase inhibitor of leukotriene B4 biosynthesis.
J.Med.Chem., 53, 2010
5OFU
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BU of 5ofu by Molmil
Crystal structure of Leishmania major fructose-1,6-bisphosphatase in T-state.
Descriptor: 6-O-phosphono-beta-D-fructofuranose, ADENOSINE MONOPHOSPHATE, CHLORIDE ION, ...
Authors:Yuan, M, Vasquez-Valdivieso, M.G, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D.
Deposit date:2017-07-11
Release date:2017-09-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Structures of Leishmania Fructose-1,6-Bisphosphatase Reveal Species-Specific Differences in the Mechanism of Allosteric Inhibition.
J. Mol. Biol., 429, 2017
4MUG
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BU of 4mug by Molmil
Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(morpholinosulfonylcarbamoyl)-1H-indol-1-yl)acetic acid
Descriptor: 1,2-ETHANEDIOL, ETHANOL, GLYCEROL, ...
Authors:Silvestre, H.L, Blundell, T.L.
Deposit date:2013-09-21
Release date:2014-08-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis.
Chemmedchem, 11, 2016
1H00
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BU of 1h00 by Molmil
CDK2 in complex with a disubstituted 4, 6-bis anilino pyrimidine CDK4 inhibitor
Descriptor: (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL, (2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL, CELL DIVISION PROTEIN KINASE 2
Authors:Beattie, J.F, Breault, G.A, Ellston, R.P.A, Green, S, Jewsbury, P.J, Midgley, C.J, Naven, R.T, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E.
Deposit date:2002-06-10
Release date:2003-07-11
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines
Bioorg.Med.Chem.Lett., 13, 2003
3PXQ
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BU of 3pxq by Molmil
CDK2 in complex with 3 molecules of 8-anilino-1-naphthalene sulfonate
Descriptor: 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cell division protein kinase 2
Authors:Betzi, S, Alam, R, Schonbrunn, E.
Deposit date:2010-12-10
Release date:2011-02-16
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a Potential Allosteric Ligand Binding Site in CDK2.
Acs Chem.Biol., 6, 2011
3Q1S
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BU of 3q1s by Molmil
HIV-1 neutralizing antibody Z13e1 in complex with epitope display protein
Descriptor: GLYCEROL, ISOPROPYL ALCOHOL, Interleukin-22, ...
Authors:Stanfield, R.L, Julien, J.-P, Pejchal, R, Gach, J.S, Zwick, M.B, Wilson, I.A.
Deposit date:2010-12-17
Release date:2011-11-02
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-Based Design of a Protein Immunogen that Displays an HIV-1 gp41 Neutralizing Epitope.
J.Mol.Biol., 414, 2011
2C7S
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BU of 2c7s by Molmil
Crystal structure of human protein tyrosine phosphatase kappa at 1.95A resolution
Descriptor: ACETATE ION, RECEPTOR-TYPE TYROSINE-PROTEIN PHOSPHATASE KAPPA
Authors:Debreczeni, J.E, Ugochukwu, E, Eswaran, J, Barr, A, Das, S, Burgess, N, Gileadi, O, Longman, E, von Delft, F, Knapp, S, Sundstron, M, Arrowsmith, C, Weigelt, J, Edwards, A.
Deposit date:2005-11-28
Release date:2007-01-02
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The crystal structure of human receptor protein tyrosine phosphatase kappa phosphatase domain 1.
Protein Sci., 15, 2006
2OFX
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BU of 2ofx by Molmil
crystal structure of the APSK domain of human PAPSS1 in complex with ADPMg and PAPS
Descriptor: 3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE, ADENOSINE-5'-DIPHOSPHATE, Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthetase 1, ...
Authors:Sekulic, N, Lavie, A.
Deposit date:2007-01-04
Release date:2007-04-10
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Elucidation of the Active Conformation of the APS-Kinase Domain of Human PAPS Synthetase 1.
J.Mol.Biol., 367, 2007
4MW1
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BU of 4mw1 by Molmil
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1444)
Descriptor: 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J.
Deposit date:2013-09-24
Release date:2014-04-30
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.494 Å)
Cite:Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
3AV4
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BU of 3av4 by Molmil
Crystal structure of mouse DNA methyltransferase 1
Descriptor: DNA (cytosine-5)-methyltransferase 1, ZINC ION
Authors:Takeshita, K, Suetake, I, Yamashita, E, Suga, M, Narita, H, Nakagawa, A, Tajima, S.
Deposit date:2011-02-22
Release date:2011-05-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structural insight into maintenance methylation by mouse DNA methyltransferase 1 (Dnmt1).
Proc.Natl.Acad.Sci.USA, 108, 2011
6B7H
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BU of 6b7h by Molmil
Structure of mGluR3 with an agonist
Descriptor: (1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Monn, J.A, Clawson, D.K.
Deposit date:2017-10-04
Release date:2018-04-25
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Synthesis and Pharmacological Characterization of C4beta-Amide-Substituted 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1 S,2 S,4 S,5 R,6 S)-2-Amino-4-[(3-methoxybenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2794193), a Highly Potent and Selective mGlu3Receptor Agonist.
J. Med. Chem., 61, 2018
3PN1
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BU of 3pn1 by Molmil
Novel Bacterial NAD+-dependent DNA Ligase Inhibitors with Broad Spectrum Potency and Antibacterial Efficacy In Vivo
Descriptor: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 2-(butylsulfanyl)adenosine, DNA ligase
Authors:Mills, S, Eakin, A, Buurman, E, Newman, J, Gao, N, Huynh, H, Johnson, K, Lahiri, S, Shapiro, A, Walkup, G, Wei, Y, Stokes, S.
Deposit date:2010-11-18
Release date:2011-01-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Novel Bacterial NAD+-Dependent DNA Ligase Inhibitors with Broad-Spectrum Activity and Antibacterial Efficacy In Vivo.
Antimicrob.Agents Chemother., 55, 2011
3DRS
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BU of 3drs by Molmil
HIV reverse transcriptase K103N mutant in complex with inhibitor R8D
Descriptor: 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile, Reverse transcriptase/ribonuclease H, p66 RT
Authors:Yan, Y, Prasad, S.
Deposit date:2008-07-11
Release date:2008-10-14
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses.
J.Med.Chem., 51, 2008
2WEF
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BU of 2wef by Molmil
Human 3'(2'), 5'-bisphosphate nucleotidase 1 (BPNT1) in complex with AMP, PO4 and Magnesium
Descriptor: 3'(2'), 5'-BISPHOSPHATE NUCLEOTIDASE 1, ADENOSINE MONOPHOSPHATE, ...
Authors:Moche, M, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Nilsson, M.E, Nyman, T, Persson, C, Sagemark, J, Schueler, H, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Der Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC)
Deposit date:2009-03-30
Release date:2009-04-14
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Human 3'(2'), 5'-Bisphosphate Nucleotidase 1 (Bpnt1) in Complex with AMP, Po4 and Magnesium
To be Published
4C20
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BU of 4c20 by Molmil
L-Fucose Isomerase
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, L-FUCOSE ISOMERASE, ...
Authors:Higgins, M.A, Suits, M.D.L, Marsters, C, Boraston, A.B.
Deposit date:2013-08-16
Release date:2013-12-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Structural and Functional Analysis of Fucose-Processing Enzymes from Streptococcus Pneumoniae.
J.Mol.Biol., 426, 2014
4BTI
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BU of 4bti by Molmil
factor Xa in complex with the dual thrombin-FXa inhibitor 58.
Descriptor: 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-((S)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-amide, CALCIUM ION, COAGULATION FACTOR X HEAVY CHAIN, ...
Authors:Meneyrol, J, Follmann, M, Lassalle, G, Wehner, V, Barre, G, Rousseaux, T, Altenburger, J.M, Petit, F, Bocskei, Z, Stehlin-Gaon, C, Schreuder, H, Alet, N, Herault, J.-P, Millet, L, Dol, F, Hasbrand, C, Schaeffer, P, Sadoun, F, Klieber, S, Briot, C, Bono, F, Herbert, J.-M.
Deposit date:2013-06-18
Release date:2013-12-25
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2-Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1-Yl)-3-Oxopropyl]Amide (Sar107375), a Selective and Potent Orally Active Dual Thrombin and Factor Xa Inhibitor.
J.Med.Chem., 56, 2013
4BTT
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BU of 4btt by Molmil
factor Xa in complex with the dual thrombin-FXa inhibitor 31.
Descriptor: CALCIUM ION, COAGULATION FACTOR X, COAGULATION FACTOR X LIGHT CHAIN, ...
Authors:Meneyrol, J, Follmann, M, Lassalle, G, Wehner, V, Barre, G, Rousseaux, T, Altenburger, J.M, Petit, F, Bocskei, Z, Stehlin-Gaon, C, Schreuder, H, Alet, N, Herault, J.-P, Millet, L, Dol, F, Hasbrand, C, Schaeffer, P, Sadoun, F, Klieber, S, Briot, C, Bono, F, Herbert, J.-M.
Deposit date:2013-06-19
Release date:2013-12-18
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2-Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1-Yl)-3-Oxopropyl]Amide (Sar107375), a Selective and Potent Orally Active Dual Thrombin and Factor Xa Inhibitor.
J.Med.Chem., 56, 2013
7BU7
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BU of 7bu7 by Molmil
Structure of human beta1 adrenergic receptor bound to BI-167107 and nanobody 6B9
Descriptor: (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one, ...
Authors:Xu, X, Kaindl, J, Clark, M, Hubner, H, Hirata, K, Sunahara, R, Gmeiner, P, Kobilka, B.K, Liu, X.
Deposit date:2020-04-04
Release date:2020-12-02
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Binding pathway determines norepinephrine selectivity for the human beta 1 AR over beta 2 AR.
Cell Res., 31, 2021

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