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3BQM
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BU of 3bqm by Molmil
LFA-1 I domain bound to inhibitors
Descriptor: 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline, Integrin alpha-L
Authors:Silvian, L.F.
Deposit date:2007-12-20
Release date:2008-08-19
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Design and synthesis of a series of meta aniline-based LFA-1 ICAM inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3CXC
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BU of 3cxc by Molmil
The structure of an enhanced oxazolidinone inhibitor bound to the 50S ribosomal subunit of H. marismortui
Descriptor: (3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4-methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)propanamide, 23S RIBOSOMAL RNA, 5'-R(*CP*CP*A)-3', ...
Authors:Ippolito, J.A, Wang, D, Kanyo, Z.F, Duffy, E.M.
Deposit date:2008-04-24
Release date:2009-04-28
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3 Å)
Cite:Design at the atomic level: design of biaryloxazolidinones as potent orally active antibiotics.
Bioorg.Med.Chem.Lett., 18, 2008
3D90
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BU of 3d90 by Molmil
Crystal structure of the human progesterone receptor ligand-binding domain bound to levonorgestrel
Descriptor: 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE, Progesterone receptor
Authors:Petit-Topin, I, Turque, N, Ulman, A, Gainer, E, Rafestin-Oblin, M.E, Fagart, J.
Deposit date:2008-05-26
Release date:2009-05-26
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Met909 plays a key role in the activation of the progesterone receptor and also in the high potency of 13-ethyl progestins
Mol.Pharmacol., 75, 2009
2G5O
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BU of 2g5o by Molmil
Human estrogen receptor alpha ligand-binding domain in complex with 2-(but-1-enyl)-17beta-estradiol and a glucocorticoid receptor interacting protein 1 NR BOX II Peptide
Descriptor: (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Rajan, S.S, Hsieh, R.W, Sharma, S.K, Greene, G.L.
Deposit date:2006-02-23
Release date:2007-03-06
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Human estrogen receptor alpha ligand-binding domain in complex with 2-(but-1-enyl)-17beta-estradiol and a glucocorticoid receptor interacting protein 1 NR BOX II Peptide
To be Published
3DPE
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BU of 3dpe by Molmil
Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor
Descriptor: CALCIUM ION, N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide, Neutrophil collagenase, ...
Authors:Pochetti, G, Montanari, R, Mazza, F.
Deposit date:2008-07-08
Release date:2009-03-03
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8)
J.Med.Chem., 52, 2009
2H5S
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BU of 2h5s by Molmil
SA2-13 penam sulfone complexed to wt SHV-1 beta-lactamase
Descriptor: (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, SHV-1 beta-lactamase
Authors:van den Akker, F, Padayatti, P.S.
Deposit date:2006-05-27
Release date:2006-10-17
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Rational Design of a beta-Lactamase Inhibitor Achieved via Stabilization of the trans-Enamine Intermediate: 1.28 A Crystal Structure of wt SHV-1 Complex with a Penam Sulfone.
J.Am.Chem.Soc., 128, 2006
3AU1
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BU of 3au1 by Molmil
Crystal structure of mouse CD1d in complex with ganglioside GD3
Descriptor: (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ...
Authors:Roisman, L.C, Rossjohn, J.
Deposit date:2011-01-28
Release date:2011-10-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A molecular basis for NKT cell recognition of CD1d-self-antigen
Immunity, 34, 2011
3DPF
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BU of 3dpf by Molmil
Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor
Descriptor: ACETOHYDROXAMIC ACID, CALCIUM ION, N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide, ...
Authors:Pochetti, G, Montanari, R, Mazza, F.
Deposit date:2008-07-08
Release date:2009-03-03
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8)
J.Med.Chem., 52, 2009
2FAI
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BU of 2fai by Molmil
Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-2M and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide
Descriptor: 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Rajan, S.S, Hsieh, R.W, Sharma, S.K, Greene, G.L.
Deposit date:2005-12-07
Release date:2006-05-09
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification of ligands with bicyclic scaffolds provides insights into mechanisms of estrogen receptor subtype selectivity.
J.Biol.Chem., 281, 2006
2H7J
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BU of 2h7j by Molmil
Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor.
Descriptor: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, Cathepsin S, N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
Authors:Patterson, A.W, Wood, W.J, Hornsby, M, Lesley, S, Spraggon, G, Ellman, J.A.
Deposit date:2006-06-02
Release date:2006-10-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method.
J.Med.Chem., 49, 2006
2G44
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BU of 2g44 by Molmil
Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-1M-G and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide
Descriptor: 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Rajan, S.S, Hsieh, R.W, Sharma, S.K, Greene, G.L.
Deposit date:2006-02-21
Release date:2007-01-09
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery and characterization of novel estrogen receptor agonist ligands and development of biochips for nuclear receptor drug discovery
Thesis, 2006
3BLO
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BU of 3blo by Molmil
TGT mutant in complex with queuine
Descriptor: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Tidten, N, Heine, A, Reuter, K, Klebe, G.
Deposit date:2007-12-11
Release date:2008-12-16
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Plos One, 8, 2013
2F3E
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BU of 2f3e by Molmil
Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor
Descriptor: Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER
Authors:Rondeau, J.-M.
Deposit date:2005-11-21
Release date:2006-09-05
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).
J.Med.Chem., 49, 2006
2FLH
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BU of 2flh by Molmil
Crystal structure of cytokinin-specific binding protein from mung bean in complex with cytokinin
Descriptor: (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol, SODIUM ION, cytokinin-specific binding protein
Authors:Pasternak, O, Bujacz, G.D, Sikorski, M.M, Jaskolski, M.
Deposit date:2006-01-06
Release date:2006-11-21
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Crystal Structure of Vigna radiata Cytokinin-Specific Binding Protein in Complex with Zeatin.
Plant Cell, 18, 2006
2EW5
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BU of 2ew5 by Molmil
Structure of Helicobacter Pylori peptide deformylase in complex with inhibitor
Descriptor: 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE, COBALT (II) ION, peptide deformylase
Authors:Cai, J.
Deposit date:2005-11-02
Release date:2006-10-24
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation
Protein Sci., 15, 2006
3DR1
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BU of 3dr1 by Molmil
Side-chain fluorine atoms of non-steroidal vitamin D3 analogs stabilize helix 12 of vitamin D receptor
Descriptor: (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol, MAGNESIUM ION, SRC-1 (LXXLL motif) from Nuclear receptor coactivator 1, ...
Authors:Sato, Y, Rochel, N, Moras, D.
Deposit date:2008-07-10
Release date:2009-06-16
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Superagonistic fluorinated vitamin D3 analogs stabilize helix 12 of the vitamin D receptor.
Chem.Biol., 15, 2008
2G20
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BU of 2g20 by Molmil
Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring
Descriptor: N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE, Renin
Authors:Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P.
Deposit date:2006-02-15
Release date:2006-06-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Ketopiperazine-based renin inhibitors: optimization of the
Bioorg.Med.Chem.Lett., 16, 2006
3ADX
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BU of 3adx by Molmil
Human PPARgamma ligand-binding domain in complex with indomethacin and nitro-233
Descriptor: 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid, INDOMETHACIN, Peroxisome proliferator-activated receptor gamma
Authors:Waku, T, Shiraki, T, Oyama, T, Morikawa, K.
Deposit date:2010-01-29
Release date:2010-12-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The nuclear receptor PPARgamma individually responds to serotonin- and fatty acid-metabolites
Embo J., 29, 2010
2HKA
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BU of 2hka by Molmil
Crystal structure of bovine NPC2 and cholesterol sulfate complex
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CHOLEST-5-EN-3-YL HYDROGEN SULFATE, ...
Authors:Xu, S, Gu, L, Benoff, B, Stock, A.M.
Deposit date:2006-07-03
Release date:2007-06-26
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Structural Basis of Sterol Binding by NPC2, a Lysosomal Protein Deficient in Niemann-Pick Type C2 Disease
J.Biol.Chem., 282, 2007
3ACX
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BU of 3acx by Molmil
Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with BPH-673
Descriptor: Dehydrosqualene synthase, N-(1-methylethyl)-3-[(3-prop-2-en-1-ylbiphenyl-4-yl)oxy]propan-1-amine
Authors:Liu, C.I, Jeng, W.Y, Wang, A.H.J, Oldfield, E.
Deposit date:2010-01-13
Release date:2010-11-24
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Mechanism of action and inhibition of dehydrosqualene synthase
Proc.Natl.Acad.Sci.USA, 107, 2010
2EXM
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BU of 2exm by Molmil
Human CDK2 in complex with isopentenyladenine
Descriptor: Cell division protein kinase 2, N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE
Authors:Schulze-Gahmen, U.
Deposit date:2005-11-08
Release date:2005-12-27
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Multiple modes of ligand recognition: crystal structures of cyclin-dependent protein kinase 2 in complex with ATP and two inhibitors, olomoucine and isopentenyladenine.
Proteins, 22, 1995
3EGW
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BU of 3egw by Molmil
The crystal structure of the NarGHI mutant NarH - C16A
Descriptor: (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, ...
Authors:Bertero, M.G, Rothery, R.A, Weiner, J.H, Strynadka, N.C.J.
Deposit date:2008-09-11
Release date:2010-03-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:When width is more important than height: Barriers to electron transfer in E.coli nitrate reductase
To be Published
2E3Q
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BU of 2e3q by Molmil
Crystal structure of CERT START domain in complex with C18-ceramide (P212121)
Descriptor: DIMETHYL SULFOXIDE, Lipid-transfer protein CERT, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE
Authors:Kudo, N, Kumagai, K, Wakatsuki, S, Nishijima, M, Hanada, K, Kato, R.
Deposit date:2006-11-28
Release date:2007-12-18
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Structural basis for specific lipid recognition by CERT responsible for nonvesicular trafficking of ceramide.
Proc.Natl.Acad.Sci.Usa, 105, 2008
3E2M
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BU of 3e2m by Molmil
LFA-1 I domain bound to inhibitors
Descriptor: Integrin alpha-L, cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid
Authors:Silvian, L.F.
Deposit date:2008-08-05
Release date:2008-08-19
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
2D2C
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BU of 2d2c by Molmil
Crystal Structure Of Cytochrome B6F Complex with DBMIB From M. Laminosus
Descriptor: (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE, Apocytochrome f, ...
Authors:Yan, J, Kurisu, G, Cramer, W.A.
Deposit date:2005-09-07
Release date:2005-12-13
Last modified:2014-02-26
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Intraprotein transfer of the quinone analogue inhibitor 2,5-dibromo-3-methyl-6-isopropyl-p-benzoquinone in the cytochrome b6f complex
Proc.Natl.Acad.Sci.USA, 103, 2006

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