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6LJ3
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full length ASFV dUTPase in complex with alpha,beta-iminodUTP and magnesium ion
Descriptor: 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, E165R, MAGNESIUM ION
Authors:Liang, R, Peng, G.Q.
Deposit date:2019-12-13
Release date:2020-11-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural comparisons of host and African swine fever virus dUTPases reveal new clues for inhibitor development.
J.Biol.Chem., 296, 2020
6LJO
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BU of 6ljo by Molmil
African swine fever virus dUTPase
Descriptor: E165R
Authors:Liang, R, Peng, G.Q.
Deposit date:2019-12-17
Release date:2020-11-11
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Structural comparisons of host and African swine fever virus dUTPases reveal new clues for inhibitor development.
J.Biol.Chem., 296, 2020
6F3I
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BU of 6f3i by Molmil
IRAK4 IN COMPLEX WITH inhibitor
Descriptor: (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION
Authors:Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D.
Deposit date:2017-11-28
Release date:2018-05-23
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Bioorg. Med. Chem., 26, 2018
6F72
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BU of 6f72 by Molmil
Crystal structure of VAO-type flavoprotein MtVAO615 at pH 7.5 from Myceliophthora thermophila C1
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Rozeboom, H.J, Fraaije, M.W.
Deposit date:2017-12-07
Release date:2018-01-10
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Characterization of Two VAO-Type Flavoprotein Oxidases from Myceliophthora thermophila.
Molecules, 23, 2018
6L0L
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BU of 6l0l by Molmil
Hydra-1ubq de nova designed by Hydra based on ubiquitin
Descriptor: Hydra-1ubq
Authors:Ouyang, B.
Deposit date:2019-09-26
Release date:2020-09-30
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Multiobjective heuristic algorithm for de novo protein design in a quantified continuous sequence space.
Comput Struct Biotechnol J, 19, 2021
6EVR
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BU of 6evr by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor
Descriptor: 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ...
Authors:Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N.
Deposit date:2017-11-02
Release date:2018-06-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
7KRW
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Stimulating state of near full-length Hsp70 DnaK fused with a substrate peptide
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Chaperone protein DnaK fused with substrate peptide
Authors:Wang, W, Hendrickson, W.A.
Deposit date:2020-11-20
Release date:2021-09-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (7.7 Å)
Cite:Conformational equilibria in allosteric control of Hsp70 chaperones.
Mol.Cell, 81, 2021
7KO2
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Restraining state of near full-length Hsp70 DnaK
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Chaperone protein DnaK, MAGNESIUM ION, ...
Authors:Wang, W, Hendrickson, W.A.
Deposit date:2020-11-06
Release date:2021-09-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Conformational equilibria in allosteric control of Hsp70 chaperones.
Mol.Cell, 81, 2021
7KRU
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Stimulating state of a truncated Hsp70 DnaK fused with a substrate peptide
Descriptor: 1,3-PROPANDIOL, ADENOSINE-5'-TRIPHOSPHATE, Chaperone protein DnaK fused with substrate peptide, ...
Authors:Wang, W, Hendrickson, W.A.
Deposit date:2020-11-20
Release date:2021-09-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Conformational equilibria in allosteric control of Hsp70 chaperones.
Mol.Cell, 81, 2021
7KRV
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BU of 7krv by Molmil
Stimulating state of disulfide-bridged Hsp70 DnaK
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Chaperone protein DnaK fused with substrate peptide, MAGNESIUM ION, ...
Authors:Wang, W, Hendrickson, W.A.
Deposit date:2020-11-20
Release date:2021-09-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Conformational equilibria in allosteric control of Hsp70 chaperones.
Mol.Cell, 81, 2021
6EUC
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BU of 6euc by Molmil
Reactivating oxime bound to Tc AChE's catalytic gorge.
Descriptor: 2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ...
Authors:de la Mora, E, Weik, M, Braiki, A, Mougeot, R, Jean, L, Renard, P.I.
Deposit date:2017-10-30
Release date:2018-11-14
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.21998858 Å)
Cite:Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood-Brain Barrier Penetration.
Chemistry, 24, 2018
7KRT
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BU of 7krt by Molmil
Restraining state of a truncated Hsp70 DnaK
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Chaperone protein DnaK, MAGNESIUM ION
Authors:Wang, W, Hendrickson, W.A.
Deposit date:2020-11-20
Release date:2021-09-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Conformational equilibria in allosteric control of Hsp70 chaperones.
Mol.Cell, 81, 2021
6EX1
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BU of 6ex1 by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor
Descriptor: 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ...
Authors:Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N.
Deposit date:2017-11-07
Release date:2018-10-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
6LZ9
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BU of 6lz9 by Molmil
t8E4 antibody Fab complexed with the active form of HGF
Descriptor: Heavy chain of t8E4 Fab fragment, Hepatocyte growth factor, Light chain of t8E4 Fab fragment
Authors:Kitago, Y, Umitsu, M, Takagi, J.
Deposit date:2020-02-18
Release date:2020-03-11
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:t8E4 antibody Fab complexed with the active form of HGF
To Be Published
6M06
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BU of 6m06 by Molmil
Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor
Descriptor: (2S)-2-[(Z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid, Platelet-activating factor acetylhydrolase
Authors:Hu, H.C, Xu, Y.C.
Deposit date:2020-02-20
Release date:2020-12-30
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach.
J.Med.Chem., 63, 2020
6FGM
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BU of 6fgm by Molmil
The NMR solution structure of the peptide AC12 from Hypsiboas raniceps
Descriptor: ALA-CYS-PHE-LEU-THR-ARG-LEU-GLY-THR-TYR-VAL-CYS
Authors:Popov, C.S.F.C, Simas, B.S, Goodfellow, B.J, Bocca, A.L, Andrade, P.B, Pereira, D, Valentao, P, Pereira, P.J.B, Rodrigues, J.E, Veloso Jr, P.H.H, Rezende, T.M.B.
Deposit date:2018-01-11
Release date:2019-01-09
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Host-defense peptides AC12, DK16 and RC11 with immunomodulatory activity isolated from Hypsiboas raniceps skin secretion.
Peptides, 113, 2019
1U08
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BU of 1u08 by Molmil
Crystal Structure and Reactivity of YbdL from Escherichia coli Identify a Methionine Aminotransferase Function.
Descriptor: Hypothetical aminotransferase ybdL, PYRIDOXAL-5'-PHOSPHATE
Authors:Dolzan, M, Johansson, K, Roig-Zamboni, V, Campanacci, V, Tegoni, M, Schneider, G, Cambillau, C.
Deposit date:2004-07-13
Release date:2004-07-27
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Crystal structure and reactivity of YbdL from Escherichia coli identify a methionine aminotransferase function
FEBS Lett., 571, 2004
7L0L
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Cryo-EM structure of the VRC316 clinical trial, vaccine-elicited, human antibody 316-310-1B11 in complex with an H2 CAN05 HA trimer
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 316-310-1B11 Heavy Chain, 316-310-1B11 Light Chain, ...
Authors:Gorman, J, Kwong, P.D.
Deposit date:2020-12-11
Release date:2021-11-03
Last modified:2022-03-09
Method:ELECTRON MICROSCOPY (2.85 Å)
Cite:A single residue in influenza virus H2 hemagglutinin enhances the breadth of the B cell response elicited by H2 vaccination.
Nat Med, 28, 2022
6M3C
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BU of 6m3c by Molmil
hAPC-h1573 Fab complex
Descriptor: Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, h1573 Fab H chain, ...
Authors:Wang, X, Wang, D, Zhao, X, Egner, U.
Deposit date:2020-03-03
Release date:2020-07-08
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia.
Nat Commun, 11, 2020
6EX8
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BU of 6ex8 by Molmil
Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor
Descriptor: (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease
Authors:Dietzel, U, Kisker, C.
Deposit date:2017-11-07
Release date:2018-04-11
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6EZX
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BU of 6ezx by Molmil
CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
Descriptor: (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1
Authors:Banner, D.W, Benz, J, Kuglstatter, A.
Deposit date:2017-11-16
Release date:2018-04-11
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6F6T
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BU of 6f6t by Molmil
Phenylalanine ammonia-lyase (PAL) from Petroselinum crispum complexed with S-APPA
Descriptor: (S)-(1-amino-2phenylallyl)phosphonic acid, Phenylalanine ammonia-lyase 1
Authors:Bata, Z, Leveles, I, Vertessy, G.B, Poppe, L.
Deposit date:2017-12-06
Release date:2019-06-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.89995968 Å)
Cite:Substrate Tunnel Engineering Aided by X-ray Crystallography and Functional Dynamics Swaps the Function of MIO-Enzymes
Acs Catalysis, 2021
6FFM
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BU of 6ffm by Molmil
Crystal Structure of Human KEAP1 BTB Domain in Complex with isoxazoline-based inhibitor
Descriptor: Kelch-like ECH-associated protein 1, ~{N}-[4-[(5~{R})-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanamide
Authors:Moniot, S, Steegborn, C.
Deposit date:2018-01-08
Release date:2018-11-14
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Effects of 3-Bromo-4,5-dihydroisoxazole Derivatives on Nrf2 Activation and Heme Oxygenase-1 Expression.
ChemistryOpen, 7, 2018
6M8M
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BU of 6m8m by Molmil
PA14 sugar-binding domain from RTX adhesin
Descriptor: CALCIUM ION, Putative large adhesion protein (Lap) involved in biofilm formation, SODIUM ION, ...
Authors:Vance, T.D.R, Conroy, B, Davies, P.L.
Deposit date:2018-08-22
Release date:2019-09-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structure and functional analysis of a bacterial adhesin sugar-binding domain.
Plos One, 14, 2019
6EXQ
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Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor
Descriptor: (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease
Authors:Dietzel, U, Kisker, C.
Deposit date:2017-11-08
Release date:2018-04-11
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018

223790

数据于2024-08-14公开中

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