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8TNB
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BU of 8tnb by Molmil
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo mefuparib
Descriptor: 5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide, De novo designed protein
Authors:Lu, L, DeGrado, W.F.
Deposit date:2023-08-01
Release date:2024-04-24
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:De novo design of drug-binding proteins with predictable binding energy and specificity.
Science, 384, 2024
8TNC
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BU of 8tnc by Molmil
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo niraparib
Descriptor: 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide, De novo designed protein
Authors:Lu, L, DeGrado, W.F.
Deposit date:2023-08-01
Release date:2024-04-24
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:De novo design of drug-binding proteins with predictable binding energy and specificity.
Science, 384, 2024
8TND
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BU of 8tnd by Molmil
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo veliparib
Descriptor: (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium, De novo designed protein, SULFATE ION
Authors:Lu, L, DeGrado, W.F.
Deposit date:2023-08-01
Release date:2024-04-24
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:De novo design of drug-binding proteins with predictable binding energy and specificity.
Science, 384, 2024
8TN6
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BU of 8tn6 by Molmil
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo rucaparib
Descriptor: De novo designed protein, Rucaparib
Authors:Lu, L, DeGrado, W.F.
Deposit date:2023-08-01
Release date:2024-04-24
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:De novo design of drug-binding proteins with predictable binding energy and specificity.
Science, 384, 2024
8JYB
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BU of 8jyb by Molmil
Crystal Structure of Intracellular B30.2 Domain of VpBTN3
Descriptor: Butyrophylin 3, SULFATE ION
Authors:Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T.
Deposit date:2023-07-03
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
8JYA
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BU of 8jya by Molmil
Crystal Structure of Intracellular B30.2 Domain of VpBTN3 in Complex with IPP
Descriptor: 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Butyrophylin 3, SULFATE ION
Authors:Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T.
Deposit date:2023-07-03
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
8JYC
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BU of 8jyc by Molmil
Crystal Structure of Intracellular B30.2 Domain of BTN3A1 and BTN2A1 in Complex with DMAPP
Descriptor: 1,2-ETHANEDIOL, Butyrophilin subfamily 2 member A1, Butyrophilin subfamily 3 member A1, ...
Authors:Yuan, L.J, Yang, Y.Y, Li, X, Cai, N.N, Chen, C.-C, Guo, R.-T, Zhang, Y.H.
Deposit date:2023-07-03
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
8JYF
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BU of 8jyf by Molmil
Crystal Structure of Intracellular B30.2 Domain of VpBTN3 in Complex with DMAPP
Descriptor: Butyrophylin 3, DIMETHYLALLYL DIPHOSPHATE, SULFATE ION
Authors:Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T.
Deposit date:2023-07-03
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
8JYE
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BU of 8jye by Molmil
Crystal Structure of Intracellular B30.2 Domain of BTN3A1 and BTN2A1 in Complex with HMBPP
Descriptor: (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, 1,2-ETHANEDIOL, Butyrophilin subfamily 2 member A1, ...
Authors:Yuan, L.J, Yang, Y.Y, Li, X, Cai, N.N, Chen, C.-C, Guo, R.-T, Zhang, Y.H.
Deposit date:2023-07-03
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
8JY9
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BU of 8jy9 by Molmil
Crystal Structure of Intracellular B30.2 Domain of VpBTN3 in Complex with HMBPP
Descriptor: (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, Butyrophylin 3, SULFATE ION
Authors:Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T.
Deposit date:2023-07-03
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
7P6S
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BU of 7p6s by Molmil
Crystal structure of the FimH-binding decoy module of human glycoprotein 2 (GP2) (crystal form II)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform Alpha of Pancreatic secretory granule membrane major glycoprotein GP2, pentane-1,5-diol
Authors:Stsiapanava, A, Tunyasuvunakool, K, Jumper, J, de Sanctis, D, Jovine, L.
Deposit date:2021-07-17
Release date:2022-03-16
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structure of the decoy module of human glycoprotein 2 and uromodulin and its interaction with bacterial adhesin FimH.
Nat.Struct.Mol.Biol., 29, 2022
7P6T
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BU of 7p6t by Molmil
Crystal structure of the FimH-binding decoy module of human glycoprotein 2 (GP2) (crystal form III)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-ethyl-2-(hydroxymethyl)propane-1,3-diol, Isoform Alpha of Pancreatic secretory granule membrane major glycoprotein GP2
Authors:Stsiapanava, A, Tunyasuvunakool, K, Jumper, J, de Sanctis, D, Jovine, L.
Deposit date:2021-07-17
Release date:2022-03-16
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structure of the decoy module of human glycoprotein 2 and uromodulin and its interaction with bacterial adhesin FimH.
Nat.Struct.Mol.Biol., 29, 2022
7P6R
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BU of 7p6r by Molmil
Crystal structure of the FimH-binding decoy module of human glycoprotein 2 (GP2) (crystal form I)
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform Alpha of Pancreatic secretory granule membrane major glycoprotein GP2
Authors:Stsiapanava, A, Tunyasuvunakool, K, Jumper, J, de Sanctis, D, Jovine, L.
Deposit date:2021-07-17
Release date:2022-03-16
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of the decoy module of human glycoprotein 2 and uromodulin and its interaction with bacterial adhesin FimH.
Nat.Struct.Mol.Biol., 29, 2022
4COD
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BU of 4cod by Molmil
Encoded library technology as a source of hits for the discovery and lead optimization of a potent and selective class of bactericidal direct inhibitors of Mycobacterium tuberculosis InhA
Descriptor: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-((3R,5S)-1-(benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Encinas, L, OKeefe, H, Neu, M, Convery, M.A, McDowell, W, Mendoza-Losana, A, Pages, L.B, Castro-Pichel, J, Evindar, G.
Deposit date:2014-01-28
Release date:2014-02-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Encoded Library Technology as a Source of Hits for the Discovery and Lead Optimization of a Potent and Selective Class of Bactericidal Direct Inhibitors of Mycobacterium Tuberculosis Inha.
J.Med.Chem., 57, 2014
7Q3N
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BU of 7q3n by Molmil
Cryo-EM of the complex between human uromodulin (UMOD)/Tamm-Horsfall protein (THP) and the FimH lectin domain from uropathogenic E. coli
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Type 1 fimbiral adhesin FimH, ...
Authors:Jovine, L, Xu, C, Stsiapanava, A, Carroni, M, Tunyasuvunakool, K, Jumper, J, Wu, B.
Deposit date:2021-10-28
Release date:2022-03-16
Last modified:2022-03-30
Method:ELECTRON MICROSCOPY (7.4 Å)
Cite:Structure of the decoy module of human glycoprotein 2 and uromodulin and its interaction with bacterial adhesin FimH.
Nat.Struct.Mol.Biol., 29, 2022
3ME3
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BU of 3me3 by Molmil
Activator-Bound Structure of Human Pyruvate Kinase M2
Descriptor: 1,6-di-O-phosphono-beta-D-fructofuranose, 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline, Pyruvate kinase isozymes M1/M2, ...
Authors:Hong, B, Dimov, S, Tempel, W, Auld, D, Thomas, C, Boxer, M, Jianq, J.-K, Skoumbourdis, A, Min, S, Southall, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Inglese, J, Park, H, Structural Genomics Consortium (SGC)
Deposit date:2010-03-31
Release date:2010-04-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Pyruvate kinase M2 activators promote tetramer formation and suppress tumorigenesis.
Nat.Chem.Biol., 8, 2012
4IAP
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BU of 4iap by Molmil
Crystal structure of PH domain of Osh3 from Saccharomyces cerevisiae
Descriptor: Oxysterol-binding protein homolog 3,Endolysin,Oxysterol-binding protein homolog 3, SULFATE ION
Authors:Tong, J, Im, Y.J.
Deposit date:2012-12-07
Release date:2013-07-31
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of osh3 reveals a conserved mode of phosphoinositide binding in oxysterol-binding proteins
Structure, 21, 2013
4INQ
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BU of 4inq by Molmil
Crystal structure of Osh3 ORD in complex with PI(4)P from Saccharomyces cerevisiae
Descriptor: (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, Oxysterol-binding protein homolog 3
Authors:Tong, J, Im, Y.J.
Deposit date:2013-01-05
Release date:2013-07-31
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of osh3 reveals a conserved mode of phosphoinositide binding in oxysterol-binding proteins
Structure, 21, 2013
4IC4
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BU of 4ic4 by Molmil
Crystal structure of Osh3 ORD from Saccharomyces cerevisiae
Descriptor: Oxysterol-binding protein homolog 3
Authors:Tong, J, Im, Y.J.
Deposit date:2012-12-09
Release date:2013-07-31
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure of osh3 reveals a conserved mode of phosphoinositide binding in oxysterol-binding proteins
Structure, 21, 2013
6DS5
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BU of 6ds5 by Molmil
Cryo EM structure of human SEIPIN
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Seipin
Authors:Yan, R.H, Qian, H.W, Yan, N, Yang, H.Y.
Deposit date:2018-06-13
Release date:2018-10-24
Last modified:2020-07-29
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Human SEIPIN Binds Anionic Phospholipids.
Dev. Cell, 47, 2018
8K3K
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BU of 8k3k by Molmil
The crystal structure of nanobody Nb4 in complex with receptor binding domain (RBD) of BA.1 Spike protein
Descriptor: Nanobody Nb4, Spike protein S1
Authors:Wang, H.Y, Xu, W.Q.
Deposit date:2023-07-16
Release date:2024-01-24
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:A potent and broad-spectrum neutralizing nanobody for SARS-CoV-2 viruses, including all major Omicron strains.
MedComm (2020), 4, 2023
7REP
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BU of 7rep by Molmil
Crystal structure of an engineered variant of single-chain Penicillin G Acylase from Kluyvera cryocrescens (A1-Ac Rd3CHis)
Descriptor: CALCIUM ION, Penicillin G acylase, phenylmethanesulfonic acid
Authors:Orth, P.
Deposit date:2021-07-13
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.192 Å)
Cite:A chemoenzymatic strategy for site-selective functionalization of native peptides and proteins.
Science, 376, 2022
7REO
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BU of 7reo by Molmil
Crystal structure of an engineered variant of single-chain Penicillin G Acylase from Kluyvera cryocrescens (global hydrolysis Rd3CHis)
Descriptor: CALCIUM ION, Penicillin G Acylase
Authors:Orth, P.
Deposit date:2021-07-13
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.812 Å)
Cite:A chemoenzymatic strategy for site-selective functionalization of native peptides and proteins.
Science, 376, 2022
3WMC
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BU of 3wmc by Molmil
Crystal structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with naphthalimide derivative Q2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione, Beta-hexosaminidase
Authors:Chen, L, Zhou, Y, Chen, L, Yang, Q.
Deposit date:2013-11-16
Release date:2014-11-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.095 Å)
Cite:A crystal structure-guided rational design switching non-carbohydrate inhibitors' specificity between two beta-GlcNAcase homologs
Sci Rep, 4, 2014
3WMB
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BU of 3wmb by Molmil
Crystal structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with naphthalimide derivative Q1
Descriptor: 2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-hexosaminidase
Authors:Liu, T, Zhou, Y, Chen, L, Yang, Q.
Deposit date:2013-11-16
Release date:2014-11-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:A crystal structure-guided rational design switching non-carbohydrate inhibitors' specificity between two beta-GlcNAcase homologs
Sci Rep, 4, 2014

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數據於2024-05-29公開中

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