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6B1E
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BU of 6b1e by Molmil
The structure of DPP4 in complex with Vildagliptin
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-o ne, ...
Authors:Scapin, G.
Deposit date:2017-09-18
Release date:2017-09-27
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:A comparative study of the binding properties, dipeptidyl peptidase-4 (DPP-4) inhibitory activity and glucose-lowering efficacy of the DPP-4 inhibitors alogliptin, linagliptin, saxagliptin, sitagliptin and vildagliptin in mice.
Endocrinol Diabetes Metab, 1, 2018
5TZZ
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BU of 5tzz by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3-bromo-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine
Descriptor: (3-bromo-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone, MAGNESIUM ION, ZINC ION, ...
Authors:Xu, R, Aertgeerts, K.
Deposit date:2016-11-22
Release date:2017-02-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
J. Med. Chem., 60, 2017
4OSG
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BU of 4osg by Molmil
Klebsiella pneumoniae complexed with NADPH and 6-ethyl-5-[(3R)-3-[3-methoxyl-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006)
Descriptor: 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, CACODYLATE ION, CALCIUM ION, ...
Authors:Lamb, K.M, Anderson, A.C.
Deposit date:2014-02-12
Release date:2014-12-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structures of Klebsiella pneumoniae Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal Features for Potency and Selectivity.
Antimicrob.Agents Chemother., 58, 2014
6I6X
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BU of 6i6x by Molmil
New Irreversible a-l-Iduronidase Inhibitors and Activity-Based Probes
Descriptor: (1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic 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:Gloster, T.M, McMahon, S.A, Oehler, V.
Deposit date:2018-11-15
Release date:2018-12-05
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:New Irreversible alpha-l-Iduronidase Inhibitors and Activity-Based Probes.
Chemistry, 24, 2018
5TVF
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BU of 5tvf by Molmil
Crystal structure of Trypanosoma brucei AdoMetDC/prozyme heterodimer in complex with inhibitor CGP 40215
Descriptor: 1,4-DIAMINOBUTANE, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[AMINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM, ...
Authors:Phillips, M.A, Volkov, O.A, Chen, Z, Tomchick, D.R.
Deposit date:2016-11-08
Release date:2017-01-11
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Relief of autoinhibition by conformational switch explains enzyme activation by a catalytically dead paralog.
Elife, 5, 2016
4KEB
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BU of 4keb by Molmil
Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]but-1-yn-1-yl}6-ethylpyrimidine-2,4-diamine
Descriptor: 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, Dihydrofolate reductase, FOLIC ACID, ...
Authors:Lamb, K.M, Anderson, A.C.
Deposit date:2013-04-25
Release date:2013-10-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
5UC6
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BU of 5uc6 by Molmil
Structural insights into IL-1 alpha recognition by a naphthyl-modified aptamer that mimics IL-1RI Domain III
Descriptor: DNA (5'-D(*CP*G)-R(P*(85Y))-D(P*GP*AP*G)-R(P*(85Y)P*(85Y))-D(P*A)-R(P*(85Y))-D(P*GP*GP*G)-R(P*(85Y)P*(85Y))-D(P*AP*GP*AP*G)-R(P*(85Y))-D(P*CP*GP*(ATD))-3'), Interleukin-1 alpha, MAGNESIUM ION, ...
Authors:Ren, X, Pyle, A.
Deposit date:2016-12-21
Release date:2017-10-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis for IL-1 alpha recognition by a modified DNA aptamer that specifically inhibits IL-1 alpha signaling.
Nat Commun, 8, 2017
4K3Z
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BU of 4k3z by Molmil
Crystal structure of D-erythrulose 4-phosphate dehydrogenase from Brucella melitensis, solved by iodide SAD
Descriptor: 1,2-ETHANEDIOL, D-erythrulose 4-phosphate dehydrogenase, GLYCEROL
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2013-04-11
Release date:2013-05-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structure of D-erythrulose 4-phosphate dehydrogenase from Brucella melitensis, solved by iodide SAD
To be Published
5DZO
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BU of 5dzo by Molmil
Crystal structure of human T-cell immunoglobulin and mucin domain protein 1
Descriptor: Hepatitis A virus cellular receptor 1, NITRATE ION, SODIUM ION
Authors:Yuan, S, Rao, Z, Wang, X.
Deposit date:2015-09-25
Release date:2015-11-25
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.301 Å)
Cite:TIM-1 acts a dual-attachment receptor for Ebolavirus by interacting directly with viral GP and the PS on the viral envelope.
Protein Cell, 6, 2015
3ICK
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BU of 3ick by Molmil
Trypanosoma cruzi farnesyl diphosphate synthase homodimer in complex with minodronate and isopentenyl disphosphate
Descriptor: (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID), 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, ACETIC ACID, ...
Authors:Amzel, L.M, Huang, C.H, Gabelli, S.B, Oldfield, E.
Deposit date:2009-07-17
Release date:2010-02-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Binding of nitrogen-containing bisphosphonates (N-BPs) to the Trypanosoma cruzi farnesyl diphosphate synthase homodimer.
Proteins, 78, 2010
3FC0
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BU of 3fc0 by Molmil
1.8 A crystal structure of murine GITR ligand dimer expressed in Drosophila melanogaster S2 cells
Descriptor: ACETATE ION, GITR ligand
Authors:Chattopadhyay, K, Ramagopal, U.A, Nathenson, S.G, Almo, S.C.
Deposit date:2008-11-20
Release date:2008-12-30
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:1.8 A structure of murine GITR ligand dimer expressed in Drosophila melanogaster S2 cells.
Acta Crystallogr.,Sect.D, 65, 2009
2VDG
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BU of 2vdg by Molmil
Barley Aldose Reductase 1 complex with butanol
Descriptor: 1-BUTANOL, ALDOSE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Olsen, J.G, Pedersen, L, Christensen, C.L, Olsen, O, Henriksen, A.
Deposit date:2007-10-08
Release date:2008-03-11
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Barley Aldose Reductase: Structure, Cofactor Binding, and Substrate Recognition in the Aldo/Keto Reductase 4C Family.
Proteins: Struct., Funct., Bioinf., 71, 2008
6F7Q
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BU of 6f7q by Molmil
Human Butyrylcholinesterase complexed with N-Propargyliperidines
Descriptor: 1,2-ETHANEDIOL, 2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Coquelle, N, Knez, D, Colletier, J.P, Gobec, S.
Deposit date:2017-12-11
Release date:2018-09-05
Last modified:2025-10-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Multi-target-directed ligands for treating Alzheimer's disease: Butyrylcholinesterase inhibitors displaying antioxidant and neuroprotective activities.
Eur.J.Med.Chem., 156, 2018
4NM9
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BU of 4nm9 by Molmil
Crystal structure of the resting state of proline utilization A (PutA) from Geobacter sulfurreducens PCA
Descriptor: 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, Proline dehydrogenase and Delta-1-pyrroline-5-carboxylate dehydrogenase
Authors:Singh, H, Tanner, J.J.
Deposit date:2013-11-14
Release date:2014-02-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.898 Å)
Cite:Structures of the PutA peripheral membrane flavoenzyme reveal a dynamic substrate-channeling tunnel and the quinone-binding site.
Proc.Natl.Acad.Sci.USA, 111, 2014
4NMA
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BU of 4nma by Molmil
Crystal structure of proline utilization A (PutA) from Geobacter sulfurreducens PCA in complex with L-tetrahydro-2-furoic acid
Descriptor: 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, Proline dehydrogenase and Delta-1-pyrroline-5-carboxylate dehydrogenase, ...
Authors:Singh, H, Tanner, J.J.
Deposit date:2013-11-14
Release date:2014-02-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.101 Å)
Cite:Structures of the PutA peripheral membrane flavoenzyme reveal a dynamic substrate-channeling tunnel and the quinone-binding site.
Proc.Natl.Acad.Sci.USA, 111, 2014
4L4S
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BU of 4l4s by Molmil
Structural characterisation of the NADH binary complex of human lactate dehydrogenase M isozyme
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, L-lactate dehydrogenase A chain
Authors:Dempster, S, Harper, S, Moses, J.E, Dreveny, I.
Deposit date:2013-06-09
Release date:2014-04-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural characterization of the apo form and NADH binary complex of human lactate dehydrogenase.
Acta Crystallogr.,Sect.D, 70, 2014
4NME
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BU of 4nme by Molmil
Crystal structure of proline utilization A (PutA) from Geobacter sulfurreducens PCA inactivated by N-propargylglycine
Descriptor: 1,2-ETHANEDIOL, N-propargylglycine-modified flavin adenine dinucleotide, Proline dehydrogenase and Delta-1-pyrroline-5-carboxylate dehydrogenase
Authors:Singh, H, Tanner, J.J.
Deposit date:2013-11-14
Release date:2014-02-19
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.088 Å)
Cite:Structures of the PutA peripheral membrane flavoenzyme reveal a dynamic substrate-channeling tunnel and the quinone-binding site.
Proc.Natl.Acad.Sci.USA, 111, 2014
6RB5
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BU of 6rb5 by Molmil
Trypanothione reductase in complex with 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide
Descriptor: 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
Authors:Ilari, A, Fiorillo, A, Battista, T, Mocci, S.
Deposit date:2019-04-09
Release date:2020-05-13
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.977 Å)
Cite:Spiro-containing derivatives show antiparasitic activity against Trypanosoma brucei through inhibition of the trypanothione reductase enzyme.
Plos Negl Trop Dis, 14, 2020
2WW5
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BU of 2ww5 by Molmil
3D-structure of the modular autolysin LytC from Streptococcus pneumoniae at 1.6 A resolution
Descriptor: 1,4-BETA-N-ACETYLMURAMIDASE, CHLORIDE ION, CHOLINE ION, ...
Authors:Perez-Dorado, I, Sanles, R, Hermoso, J.A, Gonzalez, A, Garcia, A, Garcia, P, Garcia, J.L, Menendez, M.
Deposit date:2009-10-21
Release date:2010-04-21
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Insights Into Pneumococcal Fratricide from the Crystal Structures of the Modular Killing Factor Lytc.
Nat.Struct.Mol.Biol., 17, 2010
5YTO
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BU of 5yto by Molmil
Crystal Structure of human Superoxide Dismutase I (hSOD1) in complex with a napthalene-catechol linked compound.
Descriptor: 4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol, GLYCEROL, PENTASULFIDE-SULFUR, ...
Authors:Padmanabhan, B, Manjula, R.
Deposit date:2017-11-19
Release date:2018-11-21
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Assessment of ligand binding at a site relevant to SOD1 oxidation and aggregation
FEBS Lett., 592, 2018
5YLK
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BU of 5ylk by Molmil
Complex structure of GH 113 family beta-1,4-mannanase with mannobiose
Descriptor: beta-1,4-mannanase, beta-D-mannopyranose, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose
Authors:Jiang, Z.Q, You, X, Yang, S.Q, Huang, P, Ma, J.W.
Deposit date:2017-10-17
Release date:2018-06-20
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Structural insights into the catalytic mechanism of a novel glycoside hydrolase family 113 beta-1,4-mannanase fromn Amphibacillus xylanus
J. Biol. Chem., 293, 2018
6FJ3
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BU of 6fj3 by Molmil
High resolution crystal structure of parathyroid hormone 1 receptor in complex with a peptide agonist.
Descriptor: ACETIC ACID, CHLORIDE ION, OLEIC ACID, ...
Authors:Ehrenmann, J, Schoppe, J, Klenk, C, Rappas, M, Kummer, L, Dore, A.S, Pluckthun, A.
Deposit date:2018-01-19
Release date:2018-11-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:High-resolution crystal structure of parathyroid hormone 1 receptor in complex with a peptide agonist.
Nat. Struct. Mol. Biol., 25, 2018
4NMD
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BU of 4nmd by Molmil
Crystal structure of proline utilization A (PutA) from Geobacter sulfurreducens PCA reduced with dithionite
Descriptor: 1,2-ETHANEDIOL, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, Proline dehydrogenase and Delta-1-pyrroline-5-carboxylate dehydrogenase
Authors:Singh, H, Tanner, J.J.
Deposit date:2013-11-14
Release date:2014-02-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.979 Å)
Cite:Structures of the PutA peripheral membrane flavoenzyme reveal a dynamic substrate-channeling tunnel and the quinone-binding site.
Proc.Natl.Acad.Sci.USA, 111, 2014
2O23
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BU of 2o23 by Molmil
The structure of wild-type human HADH2 (17beta-hydroxysteroid dehydrogenase type 10) bound to NAD+ at 1.2 A
Descriptor: GLYCEROL, HADH2 protein, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Kavanagh, K.L, Shafqat, N, Scholer, K, Debreczeni, J, Zschocke, J, von Delft, F, Weigelt, J, Arrowsmith, C, Sundstrom, M, Edwards, A, Oppermann, U, Structural Genomics Consortium (SGC)
Deposit date:2006-11-29
Release date:2006-12-12
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:The structure of wild-type human HADH2 (17beta-hydroxysteroid dehydrogenase type 10) bound to NAD+ at 1.2 A
To be Published
5JIW
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BU of 5jiw by Molmil
Crystal structure of Thermus aquaticus amylomaltase (GH77) in complex with a 34-meric cycloamylose
Descriptor: 1,2-ETHANEDIOL, 4-alpha-glucanotransferase, CARBONATE ION, ...
Authors:Roth, C, Bexten, N, Weizenmann, N, Saenger, T, Maier, T, Zimmermann, W, Straeter, N.
Deposit date:2016-04-22
Release date:2017-01-25
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Amylose recognition and ring-size determination of amylomaltase.
Sci Adv, 3, 2017

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数据于2025-10-08公开中

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