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6DPT
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BU of 6dpt by Molmil
X-ray crystal structure of AmpC beta-lactamase with nanomolar inhibitor
Descriptor: 3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide, Beta-lactamase
Authors:Singh, I.
Deposit date:2018-06-09
Release date:2018-07-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Ultra-large library docking for discovering new chemotypes.
Nature, 566, 2019
3GYH
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BU of 3gyh by Molmil
Crystal Structure Analysis of S. Pombe ATL in complex with damaged DNA containing POB
Descriptor: 1-PYRIDIN-3-YLBUTAN-1-ONE, Alkyltransferase-like protein 1, DNA (5'-D(*CP*TP*AP*CP*TP*AP*GP*CP*CP*AP*TP*GP*G)-3'), ...
Authors:Tubbs, J.L, Arvai, A.S, Tainer, J.A, Shin, D.S.
Deposit date:2009-04-03
Release date:2009-06-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Flipping of alkylated DNA damage bridges base and nucleotide excision repair.
Nature, 459, 2009
3H3Q
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BU of 3h3q by Molmil
Crystal structure of the CERT START domain in complex with HPA-13
Descriptor: Goodpasture antigen binding protein, N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tridecanamide
Authors:Kudo, N, Wakatsuki, S, Kato, R.
Deposit date:2009-04-17
Release date:2010-03-02
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structures of the CERT START domain with inhibitors provide insights into the mechanism of ceramide transfer.
J.Mol.Biol., 396, 2010
8YBX
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BU of 8ybx by Molmil
Structure of the FADD/Caspase-8/cFLIP death effector domain assembly
Descriptor: CASP8 and FADD-like apoptosis regulator subunit p43, Caspase-8 subunit p10, FAS-associated death domain protein
Authors:Lin, S.-C, Yang, C.-Y.
Deposit date:2024-02-16
Release date:2024-05-15
Method:ELECTRON MICROSCOPY (3.68 Å)
Cite:Deciphering DED assembly mechanisms in FADD-procaspase-8-cFLIP complexes regulating apoptosis.
Nat Commun, 15, 2024
8S32
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BU of 8s32 by Molmil
GroEL with bound GroTAC peptide
Descriptor: Chaperonin GroEL, GroTAC
Authors:Wroblewski, K, Izert-Nowakowska, M.A, Goral, T.K, Klimecka, M.M, Kmiecik, S, Gorna, M.W.
Deposit date:2024-02-19
Release date:2024-02-28
Method:ELECTRON MICROSCOPY (2.45 Å)
Cite:Depletion of essential GroEL protein in Escherichia coli using Clp-Interacting Peptidic Protein Erasers (CLIPPERs)
To Be Published
3GYO
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BU of 3gyo by Molmil
Se-Met Rtt106p
Descriptor: Histone chaperone RTT106
Authors:Liu, Y, Huang, H, Shi, Y, Teng, M.
Deposit date:2009-04-04
Release date:2009-12-08
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structural analysis of Rtt106p reveals a DNA-binding role required for heterochromatin silencing
J.Biol.Chem., 285, 2010
9EZ1
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BU of 9ez1 by Molmil
Vitamin D receptor in complex with 1,4a,25-trihydroxyvitamin D3
Descriptor: 1,4a,25-trihydroxyvitamin D3, ACETATE ION, Nuclear receptor coactivator 2, ...
Authors:Rochel, N.
Deposit date:2024-04-10
Release date:2024-06-19
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:4-Hydroxy-1 alpha ,25-Dihydroxyvitamin D 3 : Synthesis and Structure-Function Study.
Biomolecules, 14, 2024
4NVA
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BU of 4nva by Molmil
Predicting protein conformational response in prospective ligand discovery
Descriptor: Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Fischer, M, Fraser, J.S.
Deposit date:2013-12-05
Release date:2013-12-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
8XPA
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BU of 8xpa by Molmil
Crystal structure of d(ACGmCCGT/ACGGCGT)
Descriptor: DNA (5'-D(P*AP*CP*GP*(5CM)P*CP*GP*T)-3'), DNA (5'-D(P*AP*CP*GP*GP*CP*GP*T)-3'), MAGNESIUM ION, ...
Authors:Hou, M.H, Lin, S.M, Neidle, S.
Deposit date:2024-01-03
Release date:2024-05-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of d(ACGmCCGT/ACGGCGT)
To Be Published
1VPD
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BU of 1vpd by Molmil
X-Ray Crystal Structure of Tartronate Semialdehyde Reductase [Salmonella Typhimurium LT2]
Descriptor: CHLORIDE ION, L(+)-TARTARIC ACID, TARTRONATE SEMIALDEHYDE REDUCTASE
Authors:Osipiuk, J, Zhou, M, Moy, S, Collart, F, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2004-10-22
Release date:2004-10-26
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:X-ray crystal structure of GarR-tartronate semialdehyde reductase from Salmonella typhimurium.
J Struct Funct Genomics, 10, 2009
4NVL
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BU of 4nvl by Molmil
Predicting protein conformational response in prospective ligand discovery.
Descriptor: 1-(1H-benzimidazol-1-yl)propan-2-one, Cytochrome c peroxidase, PHOSPHATE ION, ...
Authors:Fischer, M, Fraser, J.S.
Deposit date:2013-12-05
Release date:2013-12-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.432 Å)
Cite:Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
3H5L
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BU of 3h5l by Molmil
Crystal structure of a putative branched-chain amino acid ABC transporter from Silicibacter pomeroyi
Descriptor: putative Branched-chain amino acid ABC transporter
Authors:Bonanno, J.B, Freeman, J, Bain, K.T, Iizuka, M, Sampathkumar, P, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2009-04-22
Release date:2009-05-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of a putative branched-chain amino acid ABC transporter from Silicibacter pomeroyi
To be Published
8ZMR
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BU of 8zmr by Molmil
Vesamicol-bound VAChT
Descriptor: Maltose/maltodextrin-binding periplasmic protein,Vesicular acetylcholine transporter,DARPinoff7, vesamicol
Authors:Zhang, Z, Zhang, Y, Dai, F, Zhang, Y.X, Lee, C.-H.
Deposit date:2024-05-23
Release date:2024-06-19
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Structural insights into VAChT neurotransmitter recognition and inhibition.
Cell Res., 2024
8Z85
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BU of 8z85 by Molmil
Cryo-EM structure of Thogoto virus polymerase in transcription pre-initiation conformation 1
Descriptor: Polymerase acidic protein, Polymerase basic protein 2, RNA (5'-R(*AP*GP*AP*GP*AP*AP*AP*UP*CP*AP*AP*GP*GP*CP*AP*GP*UP*U)-3'), ...
Authors:Xue, L, Chang, T, Li, Z, Zhao, H, Li, M, He, J, Chen, X, Xiong, X.
Deposit date:2024-04-21
Release date:2024-05-29
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (2.3 Å)
Cite:Cryo-EM structures of Thogoto virus polymerase reveal unique RNA transcription and replication mechanisms among orthomyxoviruses.
Nat Commun, 15, 2024
9FBV
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BU of 9fbv by Molmil
70S Escherichia coli ribosome with P-site initiatior tRNA.
Descriptor: 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S16, ...
Authors:Koller, T.O, Wilson, D.N.
Deposit date:2024-05-14
Release date:2024-06-26
Method:ELECTRON MICROSCOPY (2.4 Å)
Cite:Paenilamicins from the honey bee pathogen Paenibacillus larvae are context-specific translocation inhibitors of protein synthesis.
Biorxiv, 2024
1VDN
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BU of 1vdn by Molmil
Crystal Structure Of Yeast Cyclophilin A Complexed With ACE-Ala-Ala-Pro-Ala-7-Amino-4-Methylcoumarin
Descriptor: (ACE)AAPA(MCM), Cyclophilin A
Authors:Konno, M, Shibano, T, Okudaira, K, Takahashi, N.
Deposit date:2004-03-24
Release date:2005-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal Structure Of Yeast Cyclophilin A Complexed With ACE-Ala-Ala-Pro-Ala-7-Amino-4-Methylcoumarin
to be published
4NWL
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BU of 4nwl by Molmil
Crystal structure of hepatis c virus protease (ns3) complexed with bms-650032 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-4-((7-chloro-4-methoxy-1-isoquinolinyl)o xy)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylc yclopropyl)-l-prolinamide
Descriptor: HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, ZINC ION
Authors:Muckelbauer, J.K, Klei, H.E.
Deposit date:2013-12-06
Release date:2014-03-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
J.Med.Chem., 57, 2014
3H0J
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BU of 3h0j by Molmil
Crystal structure of the carboxyltransferase domain of acetyl-coenzyme A carboxylase in complex with compound 2
Descriptor: 6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline, Acetyl-CoA carboxylase
Authors:Zhang, H, Tong, L.
Deposit date:2009-04-09
Release date:2010-04-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of small molecule isozyme non-specific inhibitors of mammalian acetyl-CoA carboxylase 1 and 2.
Bioorg.Med.Chem.Lett., 20, 2010
9EXY
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BU of 9exy by Molmil
Crystal structure of the PWWP1 domain of NSD2 bound by compound 34.
Descriptor: 7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{H}-1,4-benzoxazin-3-one, Histone-lysine N-methyltransferase NSD2
Authors:Collie, G.W.
Deposit date:2024-04-09
Release date:2024-05-29
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.699 Å)
Cite:Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches.
J.Med.Chem., 67, 2024
8ZC1
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BU of 8zc1 by Molmil
SARS-CoV-2 Omicron BA.2 spike trimer (6P) in complex with D1F6 Fab, focused refinement of RBD region
Descriptor: Heavy chain of D1F6 Fab, Light chain of D1F6 Fab, Spike protein S1
Authors:Liu, B, Gao, X, Li, Z, Chen, Q, He, J, Xiong, X.
Deposit date:2024-04-28
Release date:2024-05-15
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (4.17 Å)
Cite:An unconventional VH1-2 antibody tolerates escape mutations and shows an antigenic hotspot on SARS-CoV-2 spike.
Cell Rep, 43, 2024
9BFL
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BU of 9bfl by Molmil
Solution structure of the scorpion toxin omega-Buthitoxin-Hf1a
Descriptor: Buthitoxin-Hf1a
Authors:Rosengren, K.J, Payne, C.D.
Deposit date:2024-04-18
Release date:2024-06-05
Method:SOLUTION NMR
Cite:Novel Scorpion Toxin omega-Buthitoxin-Hf1a Selectively Inhibits Calcium Influx via Ca V 3.3 and Ca V 3.2 and Alleviates Allodynia in a Mouse Model of Acute Postsurgical Pain.
Int J Mol Sci, 25, 2024
9B3P
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BU of 9b3p by Molmil
The cryo-EM structure of the H2A.Z-H3.3 double-variant nucleosome
Descriptor: DNA (128-MER), Histone H2A.Z, Histone H2B 1.1, ...
Authors:Tan, D, Sokolova, V.
Deposit date:2024-03-19
Release date:2024-06-12
Last modified:2024-07-10
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Structural and Biochemical Characterization of the Nucleosome Containing Variants H3.3 and H2A.Z.
Epigenomes, 8, 2024
4O3V
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BU of 4o3v by Molmil
Crystal structure of a VirB8-like protein of type IV secretion system from Rickettsia typhi
Descriptor: S,R MESO-TARTARIC ACID, VirB8-like protein of type IV secretion system
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2013-12-18
Release date:2014-03-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural Insight into How Bacteria Prevent Interference between Multiple Divergent Type IV Secretion Systems.
MBio, 6, 2015
6QCD
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BU of 6qcd by Molmil
Human Sirt6 in complex with ADP-ribose and the activator quercetin
Descriptor: 1,2-ETHANEDIOL, 3,5,7,3',4'-PENTAHYDROXYFLAVONE, NAD-dependent protein deacetylase sirtuin-6, ...
Authors:You, W, Steegborn, C.
Deposit date:2018-12-27
Release date:2019-12-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Structural basis for the activation and inhibition of Sirtuin 6 by quercetin and its derivatives.
Sci Rep, 9, 2019
9F3D
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BU of 9f3d by Molmil
Single acyclic phosphonate nucleotide (S)-ZNA modification on DNA hairpin
Descriptor: C modifed (S)-ZNA
Authors:Li, X, Groaz, E, Herdewijn, P, Lescrinier, E.
Deposit date:2024-04-25
Release date:2024-06-05
Last modified:2024-07-10
Method:SOLUTION NMR
Cite:Impact of Single Acyclic Phosphonate Nucleotide (ZNA) Modifications on DNA Duplex Stability.
Chemistry, 30, 2024

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