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6R0R
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BU of 6r0r by Molmil
Getah virus macro domain in complex with ADPr covalently bond to Cys34
Descriptor: 1,2-ETHANEDIOL, Non-structural polyprotein, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate
Authors:Ferreira Ramos, A.S, Sulzenbacher, G, Coutard, B.
Deposit date:2019-03-13
Release date:2020-04-01
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Snapshots of ADP-ribose bound to Getah virus macro domain reveal an intriguing choreography.
Sci Rep, 10, 2020
7NBC
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BU of 7nbc by Molmil
Crystal structure of human serine racemase in complex with DSiP fragment Z2856434779, XChem fragment screen.
Descriptor: 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, CALCIUM ION, ...
Authors:Koulouris, C.R, Roe, S.M.
Deposit date:2021-01-26
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Tyrosine 121 moves revealing a ligandable pocket that couples catalysis to ATP-binding in serine racemase.
Commun Biol, 5, 2022
7NBF
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BU of 7nbf by Molmil
Crystal structure of human serine racemase in complex with DSiP fragment Z126932614, XChem fragment screen.
Descriptor: 1,2-ETHANEDIOL, 2-[(methylsulfonyl)methyl]-1H-benzimidazole, CALCIUM ION, ...
Authors:Koulouris, C.R, Roe, S.M.
Deposit date:2021-01-26
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Tyrosine 121 moves revealing a ligandable pocket that couples catalysis to ATP-binding in serine racemase.
Commun Biol, 5, 2022
7RJL
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BU of 7rjl by Molmil
Crystal structure of human Bromodomain containing protein 3 (BRD3) in complex with SHMT
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 3, GLYCEROL, ...
Authors:Fedorov, E, Islam, K, Ghosh, A.
Deposit date:2021-07-21
Release date:2022-08-03
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Uncovering the Bromodomain Interactome using Site-Specific Azide-Acetyllysine Photochemistry, Proteomic Profiling and Structural Characterization
Biorxiv, 2021
6WRY
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BU of 6wry by Molmil
CRYSTAL STRUCTURE OF INOSITOL POLYPHOSPHATE 1-PHOSPHATASE INPP1 IN COMPLEX GADOLINIUM AFTER ADDITION OF INOSITOL 1,3,4-TRISPHOSPHATE AT 2.5 ANGSTROM RESOLUTION
Descriptor: GADOLINIUM ATOM, Inositol polyphosphate 1-phosphatase, SULFATE ION
Authors:Dollins, D.R, Endo-Streeter, S, York, J.D.
Deposit date:2020-04-30
Release date:2020-11-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:A structural basis for lithium and substrate binding of an inositide phosphatase.
J.Biol.Chem., 296, 2020
9AYU
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BU of 9ayu by Molmil
Structure of the A type blood alpha-D-galactosamine galactosaminidase D463A mutant from Flavonifractor plautii
Descriptor: 1,2-ETHANEDIOL, A type blood alpha-D-galactosamine galactosaminidase, CHLORIDE ION, ...
Authors:Worrall, L.J, Strynadka, N.C.J.
Deposit date:2024-03-08
Release date:2024-12-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cobalt as a Cofactor for alpha-Galactosaminidase-Catalyzed Cleavage of Blood Group Antigens
Acs Catalysis, 2024
8XB0
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BU of 8xb0 by Molmil
Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with SAM and Compound 292
Descriptor: 1,2-ETHANEDIOL, 7-chloranyl-5-(2-cyclopropylpyridin-3-yl)-8-fluoranyl-2-methyl-pyrazolo[3,4-c]quinolin-4-one, CHLORIDE ION, ...
Authors:Tong, S.L, Zhang, G.P.
Deposit date:2023-12-05
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with High Selectivity, Brain Penetration, and In Vivo Efficacy.
J.Med.Chem., 67, 2024
5H86
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BU of 5h86 by Molmil
Human Gcn5 bound to butyryl-CoA
Descriptor: 1,2-ETHANEDIOL, Butyryl Coenzyme A, Histone acetyltransferase KAT2A
Authors:Wolberger, C, Ringel, A.E.
Deposit date:2015-12-23
Release date:2016-03-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Structural basis for acyl-group discrimination by human Gcn5L2.
Acta Crystallogr D Struct Biol, 72, 2016
8XH7
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BU of 8xh7 by Molmil
Structure of EBV LMP1 oligomer
Descriptor: Latent membrane protein 1
Authors:Gao, P, Huang, J.F.
Deposit date:2023-12-17
Release date:2024-06-26
Last modified:2024-09-18
Method:ELECTRON MICROSCOPY (3.52 Å)
Cite:Assembly and activation of EBV latent membrane protein 1.
Cell, 187, 2024
8XAR
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BU of 8xar by Molmil
Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with SAM and Compound 54
Descriptor: 1,2-ETHANEDIOL, 7-chloranyl-2-ethyl-5-pyridin-3-yl-pyrazolo[3,4-c]quinolin-4-one, CHLORIDE ION, ...
Authors:Zheng, J.Y, Zhang, G.P, Li, J.J, Tong, S.L.
Deposit date:2023-12-05
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with High Selectivity, Brain Penetration, and In Vivo Efficacy.
J.Med.Chem., 67, 2024
1EOU
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BU of 1eou by Molmil
CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH AN ANTICONVULSANT SUGAR SULFAMATE
Descriptor: CARBONIC ANHYDRASE II (CA II), SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL-BETA-FRUCTOPYRANOSE ESTER, ZINC ION
Authors:Recacha, R, Costanzo, M.J, Maryanoff, B.E, Chattopadhyay, D.
Deposit date:2000-03-24
Release date:2002-02-13
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of human carbonic anhydrase II complexed with an anti-convulsant sugar sulphamate.
Biochem.J., 361, 2002
8AVR
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BU of 8avr by Molmil
Racemic protein crystal structure of aureocin A53 from Staphylococcus aureus in the presence of sulfate
Descriptor: 1,2-ETHANEDIOL, Bacteriocin aureocin A53, D-Aureocin A53, ...
Authors:Lander, A.J, Baumann, P, Rizkallah, P, Jin, Y, Luk, L.Y.P.
Deposit date:2022-08-26
Release date:2023-07-26
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Roles of inter- and intramolecular tryptophan interactions in membrane-active proteins revealed by racemic protein crystallography.
Commun Chem, 6, 2023
8XH6
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BU of 8xh6 by Molmil
Structure of EBV LMP1 dimer
Descriptor: Latent membrane protein 1
Authors:Gao, P, Huang, J.F.
Deposit date:2023-12-17
Release date:2024-06-26
Last modified:2024-09-18
Method:ELECTRON MICROSCOPY (3.52 Å)
Cite:Assembly and activation of EBV latent membrane protein 1.
Cell, 187, 2024
8AVS
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BU of 8avs by Molmil
Racemic protein crystal structure of aureocin A53 from Staphylococcus aureus in the presence of citrate and acetate
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Bacteriocin aureocin A53, ...
Authors:Lander, A.J, Baumann, P, Rizkallah, P, Jin, Y, Luk, L.Y.P.
Deposit date:2022-08-26
Release date:2023-07-26
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Roles of inter- and intramolecular tryptophan interactions in membrane-active proteins revealed by racemic protein crystallography.
Commun Chem, 6, 2023
7F6W
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BU of 7f6w by Molmil
Crystal structure of Saccharomyces cerevisiae lysyl-tRNA Synthetase
Descriptor: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 5'-O-[(L-LYSYLAMINO)SULFONYL]ADENOSINE, Lysine--tRNA ligase
Authors:Wu, S, Li, P, Hei, Z, Zheng, L, Wang, J, Fang, P.
Deposit date:2021-06-26
Release date:2022-02-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.607 Å)
Cite:Human lysyl-tRNA synthetase evolves a dynamic structure that can be stabilized by forming complex.
Cell.Mol.Life Sci., 79, 2022
1EQY
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BU of 1eqy by Molmil
COMPLEX BETWEEN RABBIT MUSCLE ALPHA-ACTIN: HUMAN GELSOLIN DOMAIN 1
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, ALPHA ACTIN, CALCIUM ION, ...
Authors:McLaughlin, P.J, Gooch, J.T, Mannherz, H.G, Weeds, A.G.
Deposit date:2000-04-06
Release date:2000-05-03
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of gelsolin segment 1-actin complex and the mechanism of filament severing.
Nature, 364, 1993
7TLT
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BU of 7tlt by Molmil
SARS-CoV-2 Spike-derived peptide S489-497 (YFPLQSYGF) presented by HLA-A*29:02
Descriptor: Beta-2-microglobulin, HLA class I histocompatibility antigen, A alpha chain, ...
Authors:Murdolo, L.D, Szeto, C, Gras, S.
Deposit date:2022-01-18
Release date:2022-10-12
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Ablation of CD8 + T cell recognition of an immunodominant epitope in SARS-CoV-2 Omicron variants BA.1, BA.2 and BA.3.
Nat Commun, 13, 2022
9EMI
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BU of 9emi by Molmil
KOD-H4 DNA polymerase mutant in a ternary complex containing six HNA nucleotides and a non-hydrolyzable triphosphate
Descriptor: 1,2-ETHANEDIOL, 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine, DNA (5'-D(*(6HA)P*(6HA)P*(6HC)P*(6HT)P*(6HG)P*(6HT)P*GP*GP*CP*CP*GP*TP*GP*GP*TP*C)-3'), ...
Authors:Gutfreund, C, Betz, K.
Deposit date:2024-03-08
Release date:2024-11-13
Last modified:2025-01-22
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Structural insights into a DNA polymerase reading the xeno nucleic acid HNA.
Nucleic Acids Res., 53, 2025
9EOT
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BU of 9eot by Molmil
Structure of human ceramide synthase 6 (CerS6) bound to C16:0 (nanobody Nb02)
Descriptor: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 2 of Ceramide synthase 6, ...
Authors:Pascoa, T.C, Pike, A.C.W, Chi, G, Stefanic, S, Quigley, A, Chalk, R, Mukhopadhyay, S.M.M, Venkaya, S, Dix, C, Moreira, T, Tessitore, A, Cole, V, Chu, A, Elkins, J.M, Pautsch, A, Schnapp, G, Carpenter, E.P, Sauer, D.B.
Deposit date:2024-03-15
Release date:2024-11-13
Last modified:2025-03-26
Method:ELECTRON MICROSCOPY (3.02 Å)
Cite:Structural basis of the mechanism and inhibition of a human ceramide synthase.
Nat.Struct.Mol.Biol., 32, 2025
4OKL
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BU of 4okl by Molmil
Crystal Structure of d(CCCCGGTACCGGGG)2 at 1.65 Angstrom
Descriptor: 14 mer A-DNA
Authors:Anna, V, Monica, P, Mandal, P.K, Gautham, N.
Deposit date:2014-01-22
Release date:2014-02-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure of d(CCCCGGTACCGGGG)2 at 1.65 angstrom resolution.
Acta Crystallogr F Struct Biol Commun, 70, 2014
1E56
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BU of 1e56 by Molmil
Crystal structure of the inactive mutant Monocot (Maize ZMGlu1) beta-glucosidase ZMGluE191D in complex with the natural substrate DIMBOA-beta-D-glucoside
Descriptor: 2,4-DIHYDROXY-7-(METHYLOXY)-2H-1,4-BENZOXAZIN-3(4H)-ONE, BETA-GLUCOSIDASE, beta-D-glucopyranose
Authors:Czjzek, M, Cicek, M, Bevan, D.R, Zamboni, V, Henrissat, B, Esen, A.
Deposit date:2000-07-18
Release date:2000-12-11
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The Mechanism of Substrate (Aglycone) Specificity in Beta -Glucosidases is Revealed by Crystal Structures of Mutant Maize Beta -Glucosidase- Dimboa, -Dimboaglc, and -Dhurrin Complexes
Proc.Natl.Acad.Sci.USA, 97, 2000
5NQA
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BU of 5nqa by Molmil
Crystal structure of GalNAc-T4 in complex with the monoglycopeptide 3
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-galactopyranose, GLYCEROL, ...
Authors:de las Rivas, M, Lira-Navarrete, E, Daniel, E.J.P, Companon, I, Coelho, H, Diniz, A, Jimenez-Barbero, J, Peregrina, J.M, Clausen, H, Corzana, F, Marcelo, F, Jimenez-Oses, G, Gerken, T.A, Hurtado-Guerrero, R.
Deposit date:2017-04-19
Release date:2017-12-20
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The interdomain flexible linker of the polypeptide GalNAc transferases dictates their long-range glycosylation preferences.
Nat Commun, 8, 2017
8PXA
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BU of 8pxa by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (S)-5-(1-((1-(1-isopropylpiperidine-4-carbonyl)piperidin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
Descriptor: 1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2023-07-22
Release date:2023-10-18
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N-Terminal Bromodomain Chemical Probe.
J.Med.Chem., 66, 2023
9EWS
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BU of 9ews by Molmil
Optimisation of Potent, Efficacious, Selective and Blood-Brain Barrier Penetrating Inhibitors Targeting EGFR Exon20 Insertion Mutations
Descriptor: 1-[3-pyridin-4-yl-2-[3-(2-pyrimidin-2-ylethynyl)phenyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one, Epidermal growth factor receptor, IODIDE ION
Authors:Hargreaves, D.
Deposit date:2024-04-04
Release date:2024-11-06
Method:X-RAY DIFFRACTION (2.435 Å)
Cite:Optimization of Potent, Efficacious, Selective and Blood-Brain Barrier Penetrating Inhibitors Targeting EGFR Exon20 Insertion Mutations.
J.Med.Chem., 2024
8PX8
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BU of 8px8 by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-5-(1-((1-acetylpiperidin-3-yl)methyl)-5-bromo-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, ...
Authors:Chung, C.W.
Deposit date:2023-07-22
Release date:2023-10-18
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.603 Å)
Cite:Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N-Terminal Bromodomain Chemical Probe.
J.Med.Chem., 66, 2023

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数据于2025-10-08公开中

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