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4ATI
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BU of 4ati by Molmil
MITF:M-box complex
Descriptor: 5'-D(*AP*GP*GP*GP*TP*CP*AP*TP*GP*TP*GP*CP*TP*AP*AP*C)-3', 5'-D(*GP*TP*TP*AP*GP*CP*AP*CP*AP*TP*GP*AP*CP*CP*CP*T)-3', MICROPHTHALMIA-ASSOCIATED TRANSCRIPTION FACTOR
Authors:Pogenberg, V, Deineko, V, Wilmanns, M.
Deposit date:2012-05-08
Release date:2012-12-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Restricted Leucine Zipper Dimerization and Specificity of DNA Recognition of the Melanocyte Master Regulator Mitf
Genes Dev., 26, 2012
4ATH
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BU of 4ath by Molmil
MITF apo structure
Descriptor: MICROPHTHALMIA-ASSOCIATED TRANSCRIPTION FACTOR, SULFATE ION
Authors:Pogenberg, V, Milewski, M, Wilmanns, M.
Deposit date:2012-05-08
Release date:2012-12-12
Last modified:2019-07-17
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Restricted Leucine Zipper Dimerization and Specificity of DNA Recognition of the Melanocyte Master Regulator Mitf
Genes Dev., 26, 2012
4B0Q
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BU of 4b0q by Molmil
Lead Generation of BACE1 Inhibitors by Coupling Non-amidine New Warheads to a Known Binding Scaffold
Descriptor: 2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanidine, ACETATE ION, BETA-SECRETASE 1
Authors:Pendrill, R, Kolmodin, K, Johansson, P, Plobeck, N.
Deposit date:2012-07-04
Release date:2013-07-24
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Lead Generation of Bace1 Inhibitors by Coupling Non-Amidine New Warheads to a Known Binding Scaffold
To be Published
4AVS
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BU of 4avs by Molmil
Structure of N-Acetyl-L-Proline bound to Serum Amyloid P Component
Descriptor: 1-ACETYL-L-PROLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Kolstoe, S, Wood, S.P.
Deposit date:2012-05-29
Release date:2013-06-19
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.399 Å)
Cite:Interaction of Serum Amyloid P Component with Hexanoyl Bis(D-Proline) (Cphpc)
Acta Crystallogr.,Sect.D, 70, 2014
4ZX3
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BU of 4zx3 by Molmil
X-ray crystal structure of PfA-M1 in complex with hydroxamic acid-based inhibitor 10b
Descriptor: DIMETHYL SULFOXIDE, M1 family aminopeptidase, MAGNESIUM ION, ...
Authors:Drinkwater, N, McGowan, S.
Deposit date:2015-05-20
Release date:2016-03-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
Eur.J.Med.Chem., 110, 2016
4Z36
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BU of 4z36 by Molmil
Crystal Structure of Human Lysophosphatidic Acid Receptor 1 in complex with ONO-3080573
Descriptor: (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropanecarboxylic acid, Lysophosphatidic acid receptor 1,Soluble cytochrome b562
Authors:Chrencik, J.E, Roth, C.B, Terakado, M, Kurata, H, Omi, R, Kihara, Y, Warshaviak, D, Nakade, S, Asmar-Rovira, G, Mileni, M, Mizuno, H, Griffith, M.T, Rodgers, C, Han, G.W, Velasquez, J, Chun, J, Stevens, R.C, Hanson, M.A, GPCR Network (GPCR)
Deposit date:2015-03-30
Release date:2015-06-03
Last modified:2015-07-01
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structure of Antagonist Bound Human Lysophosphatidic Acid Receptor 1.
Cell, 161, 2015
4B55
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BU of 4b55 by Molmil
Crystal Structure of the Covalent Adduct Formed between Mycobacterium marinum Aryalamine N-acetyltransferase and Phenyl vinyl ketone a derivative of Piperidinols
Descriptor: 3-hydroxy-1-phenylpropan-1-one, ARYLAMINE N-ACETYLTRANSFERASE NAT
Authors:Abuhammad, A, Fullam, E, Lowe, E.D, Staunton, D, Kawamura, A, Westwood, I.M, Bhakta, S, Garner, A.C, Wilson, D.L, Seden, P.T, Davies, S.G, Russell, A.J, Garman, E.F, Sim, E.
Deposit date:2012-08-02
Release date:2013-01-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Piperidinols that Show Anti-Tubercular Activity as Inhibitors of Arylamine N-Acetyltransferase: An Essential Enzyme for Mycobacterial Survival Inside Macrophages.
Plos One, 7, 2012
5AEA
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BU of 5aea by Molmil
Crystal structure of human NCAM domain 1
Descriptor: CITRATE ANION, NEURAL CELL ADHESION MOLECULE 1
Authors:Kvansakul, M, Griffiths, K, Foley, M.
Deposit date:2015-08-27
Release date:2016-04-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:I-Bodies, Human Single Domain Antibodies that Antagonize Chemokine Receptor Cxcr4.
J.Biol.Chem., 291, 2016
4AZ4
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BU of 4az4 by Molmil
E.coli deformylase with Co(II) and hydrosulfide
Descriptor: COBALT (II) ION, HYDROSULFURIC ACID, PEPTIDE DEFORMYLASE
Authors:Palm, G.J, Hinrichs, W.
Deposit date:2012-06-22
Release date:2012-08-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A Fret Enzyme-Based Probe for Monitoring Hydrogen Sulfide.
Inorg.Chem., 51, 2012
4ZY1
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BU of 4zy1 by Molmil
X-ray crystal structure of PfA-M17 in complex with hydroxamic acid-based inhibitor 10r
Descriptor: CARBONATE ION, GLYCEROL, N-{(1R)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}-2,2-dimethylpropanamide, ...
Authors:Drinkwater, N, McGowan, S.
Deposit date:2015-05-21
Release date:2016-03-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
Eur.J.Med.Chem., 110, 2016
4XV2
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BU of 4xv2 by Molmil
B-Raf Kinase V600E oncogenic mutant in complex with Dabrafenib
Descriptor: Dabrafenib, Serine/threonine-protein kinase B-raf
Authors:zhang, Y, zhang, c.
Deposit date:2015-01-26
Release date:2015-10-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:RAF inhibitors that evade paradoxical MAPK pathway activation.
Nature, 526, 2015
4ZYO
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BU of 4zyo by Molmil
Crystal Structure of Human Integral Membrane Stearoyl-CoA Desaturase with Substrate
Descriptor: Acyl-CoA desaturase, DODECYL-BETA-D-MALTOSIDE, STEAROYL-COENZYME A, ...
Authors:Wang, H, Klein, M.G, Lane, W, Snell, G, Levin, I, Li, K, Zou, H, Sang, B.-C.
Deposit date:2015-05-21
Release date:2015-06-17
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Crystal structure of human stearoyl-coenzyme A desaturase in complex with substrate.
Nat.Struct.Mol.Biol., 22, 2015
4Y0T
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BU of 4y0t by Molmil
Crystal structure of apo form of OXA-58, a Carbapenem hydrolyzing Class D beta-lactamase from Acinetobacter baumanii (P21, 4mol/ASU)
Descriptor: Beta-lactamase
Authors:Pratap, S, Katiki, M, Gill, P, Golemi-Kotra, D, Kumar, P.
Deposit date:2015-02-06
Release date:2016-01-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Active-Site Plasticity Is Essential to Carbapenem Hydrolysis by OXA-58 Class D beta-Lactamase of Acinetobacter baumannii.
Antimicrob.Agents Chemother., 60, 2015
4ATT
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BU of 4att by Molmil
FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to a propynyl para methoxy phenyl
Descriptor: 3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside, FIMH
Authors:Bouckaert, J, Touaibia, M, Roos, G, Shiao, T.C, Wang, Q, Papadopoulos, A, Roy, R.
Deposit date:2012-05-09
Release date:2013-05-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.251 Å)
Cite:Validation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of Fimh.
Acs Med.Chem.Lett., 4, 2013
4AVT
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BU of 4avt by Molmil
Structure of CPHPC bound to Serum Amyloid P Component
Descriptor: (2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxidanylidene-hexanoyl]pyrrolidine-2-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Kolstoe, S.E, Purvis, A, Wood, S.P.
Deposit date:2012-05-29
Release date:2013-06-19
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Interaction of Serum Amyloid P Component with Hexanoyl Bis(D-Proline) (Cphpc)
Acta Crystallogr.,Sect.D, 70, 2014
2OVF
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BU of 2ovf by Molmil
Crystal Structure of StaL-PAP complex
Descriptor: ADENOSINE-3'-5'-DIPHOSPHATE, StaL
Authors:Shi, R, Matte, A, Cygler, M, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI)
Deposit date:2007-02-13
Release date:2007-02-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Crystal structure of StaL, a glycopeptide antibiotic sulfotransferase from Streptomyces toyocaensis.
J.Biol.Chem., 282, 2007
5AES
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BU of 5aes by Molmil
Crystal Structure of murine Chronophin (Pyridoxal Phosphate Phosphatase) in Complex with a PNP-derived Inhibitor
Descriptor: GLYCEROL, MAGNESIUM ION, PYRIDOXAL PHOSPHATE PHOSPHATASE, ...
Authors:Knobloch, G, Jabari, N, Koehn, M, Gohla, A, Schindelin, H.
Deposit date:2015-01-09
Release date:2015-04-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.751 Å)
Cite:Synthesis of Hydrolysis-Resistant Pyridoxal 5'-Phosphate Analogs and Their Biochemical and X-Ray Crystallographic Characterization with the Pyridoxal Phosphatase Chronophin.
Bioorg.Med.Chem., 23, 2015
4APJ
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BU of 4apj by Molmil
Human angiotensin-converting enzyme in complex with BPPb
Descriptor: 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ACETATE ION, ANGIOTENSIN-CONVERTING ENZYME, ...
Authors:Masuyer, G, Schwager, S.L.U, Sturrock, E.D, Isaac, R.E, Acharya, K.R.
Deposit date:2012-04-03
Release date:2012-10-17
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Molecular Recognition and Regulation of Human Angiotensin-I Converting Enzyme (Ace) Activity by Natural Inhibitory Peptides.
Sci.Rep., 2, 2012
4XFZ
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BU of 4xfz by Molmil
Structure of the native full-length HIV-1 capsid protein in complex with PF-3450074 (PF74)
Descriptor: CHLORIDE ION, HIV-1 capsid protein, IODIDE ION, ...
Authors:Gres, A.T, Kirby, K.A, Sarafianos, S.G.
Deposit date:2014-12-29
Release date:2015-06-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:STRUCTURAL VIROLOGY. X-ray crystal structures of native HIV-1 capsid protein reveal conformational variability.
Science, 349, 2015
400D
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BU of 400d by Molmil
THE INTRINSIC STRUCTURE AND STABILITY OF OUT-OF-ALTERNATION BASE PAIRS IN Z-DNA
Descriptor: DNA (5'-D(*(5CM)P*GP*GP*CP*(5CM)P*G)-3')
Authors:Eichman, B.F, Basham, B, Schroth, G.P, Ho, P.S.
Deposit date:1998-05-28
Release date:1998-07-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:The intrinsic structure and stability of out-of-alternation base pairs in Z-DNA.
Nucleic Acids Res., 27, 1999
4ANW
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BU of 4anw by Molmil
Complexes of PI3Kgamma with isoform selective inhibitors.
Descriptor: 3-AMINO-6-{4-CHLORO-3-[(2,3-DIFLUOROPHENYL)SULFAMOYL]PHENYL}-N-METHYLPYRAZINE-2-CARBOXAMIDE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION
Authors:Foster, P.G, Lougheed, J.C.
Deposit date:2012-03-22
Release date:2012-05-09
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:The Discovery of a Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors
J.Med.Chem., 55, 2012
2PJ4
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BU of 2pj4 by Molmil
CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B [((R)-Benzyloxycarbonylamino-cyclohexyl-methyl)-hydroxy-phosphinoyloxy]-(3-guanidino-phenyl)-acetic acid COMPLEX
Descriptor: (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE, Carboxypeptidase B, ZINC ION
Authors:Adler, M, Whitlow, M.
Deposit date:2007-04-15
Release date:2008-01-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structures of potent selective peptide mimetics bound to carboxypeptidase B.
Acta Crystallogr.,Sect.D, 64, 2008
2PJ9
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BU of 2pj9 by Molmil
CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B 2-(3-Aminomethyl-phenyl)-3-{[(R)-1-(benzo[1,2,5]thiadiazole-4-sulfonylamino)-2-methyl-propyl]-hydroxy-phosphinoyl}-propionic acid COMPLEX
Descriptor: (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(S)-{(1R)-1-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORYL]PROPANOIC ACID, Carboxypeptidase B, ZINC ION
Authors:Adler, M, Whitlow, M.
Deposit date:2007-04-15
Release date:2008-01-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Structures of potent selective peptide mimetics bound to carboxypeptidase B.
Acta Crystallogr.,Sect.D, 64, 2008
5AV4
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BU of 5av4 by Molmil
Crystal structure of DAPK1-genistein complex in the presence of bromide ions.
Descriptor: BROMIDE ION, Death-associated protein kinase 1, GENISTEIN
Authors:Yokoyama, T, Mizuguchi, M.
Deposit date:2015-06-10
Release date:2015-10-07
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural Insight into the Interactions between Death-Associated Protein Kinase 1 and Natural Flavonoids.
J.Med.Chem., 58, 2015
5BOT
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BU of 5bot by Molmil
X-RAY Co-structure of MMP-13 with ethyl 5-carbamoyl-1H-indole-2-carboxylate
Descriptor: CALCIUM ION, Collagenase 3, ZINC ION, ...
Authors:Farrow, N.A, Padyana, A.K.
Deposit date:2015-05-27
Release date:2015-06-17
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Fragment-based discovery of indole inhibitors of matrix metalloproteinase-13.
J. Med. Chem., 54, 2011

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數據於2024-07-17公開中

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