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6VRU
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BU of 6vru by Molmil
PIM-inhibitor complex 1
Descriptor: 3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide, ACETATE ION, IMIDAZOLE, ...
Authors:Barberis, C.E, Batchelor, J.D, Mechin, I, Liu, J.
Deposit date:2020-02-10
Release date:2020-11-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model.
Bioorg.Med.Chem.Lett., 30, 2020
8VVG
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BU of 8vvg by Molmil
Kappa opioid receptor in complex with heterotrimerig Gi protein, bound to inverse agonist GB18
Descriptor: Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ...
Authors:Gati, C, Motiwala, Z, Tyson, A.S, Styrpejko, D, Han, G.W, Khan, S, Ramos-Gonzalez, N, Shenvi, R, Majumdar, S.
Deposit date:2024-01-31
Release date:2025-01-15
Last modified:2025-08-13
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Molecular mechanisms of inverse agonism via kappa-opioid receptor-G protein complexes.
Nat.Chem.Biol., 21, 2025
5IDR
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BU of 5idr by Molmil
Crystal structure of Proteus Mirabilis ScsC in a transitional conformation
Descriptor: DsbA-like protein
Authors:Furlong, E.J, Kurth, F, Choudhury, H.G, Martin, J.L.
Deposit date:2016-02-24
Release date:2017-08-02
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.562 Å)
Cite:A shape-shifting redox foldase contributes to Proteus mirabilis copper resistance.
Nat Commun, 8, 2017
8VV6
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BU of 8vv6 by Molmil
The crystal structure of Brucella abortus FtrA-H151A mutant
Descriptor: FtrA, GLYCEROL
Authors:Roy, S, Garcia, B.L.
Deposit date:2024-01-30
Release date:2025-02-05
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Crystal structures of FtrA and FtrB of the Brucella abortus ferrous iron transporter FtrABCD system
To Be Published
6W69
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BU of 6w69 by Molmil
The structure of F64, S172A Keap1-BTB domain
Descriptor: Kelch-like ECH-associated protein 1
Authors:Mena, E.L, Gee, C.L, Kuriyan, J, Rape, M.
Deposit date:2020-03-16
Release date:2020-08-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Structural basis for dimerization quality control.
Nature, 586, 2020
5VWO
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BU of 5vwo by Molmil
Ornithine aminotransferase inactivated by (1R,3S,4S)-3-amino-4-fluorocyclopentane-1-carboxylic acid (FCP)
Descriptor: (1S,3S,4E)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial
Authors:Mascarenhas, R, Liu, D, Le, H, Silverman, R.
Deposit date:2017-05-22
Release date:2017-08-30
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.773 Å)
Cite:Selective Targeting by a Mechanism-Based Inactivator against Pyridoxal 5'-Phosphate-Dependent Enzymes: Mechanisms of Inactivation and Alternative Turnover.
Biochemistry, 56, 2017
8VX7
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BU of 8vx7 by Molmil
Computationally designed tunable C2 symmetric tandem repeat homodimer, bound to cyclic peptide
Descriptor: CID7, MC1
Authors:Kennedy, M.A, Stoddard, B.L, Said, M.
Deposit date:2024-02-03
Release date:2025-02-05
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Computationally designed tunable C2 symmetric tandem repeat homodimer, bound to cyclic peptide
To Be Published
7LPK
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BU of 7lpk by Molmil
Crystal structure of BPTF bromodomain in complex with inhibitor HZ-03-112
Descriptor: 1,2-ETHANEDIOL, 4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one, Nucleosome-remodeling factor subunit BPTF
Authors:Chan, A, Schonbrunn, E.
Deposit date:2021-02-12
Release date:2022-08-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
6W6D
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BU of 6w6d by Molmil
Crystal Structure of Human Protein arginine N-methyltransferase 6 (PRMT6) in complex with SGC6870 inhibitor
Descriptor: (5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Halabelian, L, Zeng, H, Dong, A, Jin, J, Shen, Y, Kaniskan, H.U, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC)
Deposit date:2020-03-16
Release date:2020-04-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:A First-in-Class, Highly Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 6.
J.Med.Chem., 64, 2021
5VXG
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BU of 5vxg by Molmil
Crystal structure of Xanthomonas campestris OleA E117Q bound with Cerulenin
Descriptor: (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE, 3-oxoacyl-[ACP] synthase III, ...
Authors:Jensen, M.R, Wilmot, C.M.
Deposit date:2017-05-23
Release date:2017-10-25
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:OleA Glu117 is key to condensation of two fatty-acyl coenzyme A substrates in long-chain olefin biosynthesis.
Biochem. J., 474, 2017
8VVI
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BU of 8vvi by Molmil
Cryo-EM structure of a type II ZorAB complex from Sulfuricurvum kujiense
Descriptor: MotA/TolQ/ExbB proton channel domain-containing protein, Motility protein B-like N-terminal domain-containing protein
Authors:Deme, J.C, Lea, S.M.
Deposit date:2024-01-31
Release date:2025-02-05
Last modified:2025-05-14
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Modularity of Zorya defense systems during phage inhibition.
Nat Commun, 16, 2025
8VYB
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BU of 8vyb by Molmil
Cryo-EM structure of human core Rab3GAP1/2 complex
Descriptor: Isoform 2 of Rab3 GTPase-activating protein catalytic subunit, Rab3 GTPase-activating protein non-catalytic subunit
Authors:Nguyen, K.M, Yip, C.K.
Deposit date:2024-02-07
Release date:2025-01-15
Method:ELECTRON MICROSCOPY (3.37 Å)
Cite:Biochemical and structural characterization of Rab3GAP reveals insights into Rab18 nucleotide exchange activity.
Nat Commun, 16, 2025
5I8K
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BU of 5i8k by Molmil
HHH1 Fab fragment
Descriptor: HHH1 Fab Heavy chain, HHH1 Fab Light chain
Authors:Andersen, G.R, Spillner, E.
Deposit date:2016-02-19
Release date:2016-03-23
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.771 Å)
Cite:HHH1 Fab fragment
To be published
7MA7
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BU of 7ma7 by Molmil
HIV-1 Protease (I84V) in Complex with UMass7
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.919 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass7
To Be Published
6VSD
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BU of 6vsd by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 3-((thiophen-2-ylthio)methyl)benzoic acid (fragment 13)
Descriptor: 3-(thiophen-2-ylsulfanylmethyl)benzoic acid, COBALT (II) ION, Dihydrofolate reductase, ...
Authors:Ribeiro, J.A, Dias, M.V.B.
Deposit date:2020-02-11
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.693 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
8W2S
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BU of 8w2s by Molmil
Cas9d Effector:sgRNA Binary Complex
Descriptor: HNH nuclease domain-containing protein, sgRNA
Authors:Fregoso Ocampo, R, Bravo, J.P.K, Taylor, D.W.
Deposit date:2024-02-21
Release date:2025-01-15
Last modified:2025-06-04
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:DNA targeting by compact Cas9d and its resurrected ancestor.
Nat Commun, 16, 2025
6VSG
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BU of 6vsg by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 4-(trifluoromethyl)benzene-1,2-diamine(fragment 17)
Descriptor: 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE, COBALT (II) ION, Dihydrofolate reductase, ...
Authors:Ribeiro, J.A, Dias, M.V.B.
Deposit date:2020-02-11
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.304 Å)
Cite:Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
5I99
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BU of 5i99 by Molmil
Crystal structure of mouse CNTN3 Ig5-Fn2 domains
Descriptor: Contactin-3, GLYCEROL
Authors:Nikolaienko, R.M, Bouyain, S.
Deposit date:2016-02-19
Release date:2016-08-31
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis for Interactions Between Contactin Family Members and Protein-tyrosine Phosphatase Receptor Type G in Neural Tissues.
J.Biol.Chem., 291, 2016
7MA9
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BU of 7ma9 by Molmil
HIV-1 Protease (I84V) in Complex with UMass9
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass9
To Be Published
5VXS
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BU of 5vxs by Molmil
Crystal Structure Analysis of human CLYBL in apo form
Descriptor: CITRIC ACID, Citrate lyase subunit beta-like protein, mitochondrial
Authors:Shen, H.
Deposit date:2017-05-24
Release date:2017-11-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.954 Å)
Cite:The Human Knockout Gene CLYBL Connects Itaconate to Vitamin B12.
Cell, 171, 2017
7MA6
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BU of 7ma6 by Molmil
HIV-1 Protease (I84V) in Complex with UMass5
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.995 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass5
To Be Published
5IE5
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BU of 5ie5 by Molmil
Crystal structure of a lactonase double mutant in complex with substrate a
Descriptor: (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one, Zearalenone hydrolase
Authors:Zheng, Y.Y, Xu, Z.X, Liu, W.D, Chen, C.C, Guo, R.T.
Deposit date:2016-02-25
Release date:2017-01-04
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Enhanced alph-Zearalenol Hydrolyzing Activity of a Mycoestrogen-Detoxifying Lactonase by Structure-Based Engineering
Acs Catalysis, 6, 2016
5VYK
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BU of 5vyk by Molmil
Crystal structure of the BRS domain of BRAF in complex with the CC-SAM domain of KSR1
Descriptor: Chimera protein of BRS domain of BRAF and CC-SAM domain of KSR1,Serine/threonine-protein kinase B-raf, GLYCEROL
Authors:Maisonneuve, P, Kurinov, I, Marullo, S.A, Lavoie, H, Thevakumaran, N, Sahmi, M, Jin, T, Therrien, M, SIcheri, F.
Deposit date:2017-05-25
Release date:2018-02-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.749 Å)
Cite:MEK drives BRAF activation through allosteric control of KSR proteins.
Nature, 554, 2018
7MAS
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BU of 7mas by Molmil
Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV
To Be Published
8VUO
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BU of 8vuo by Molmil
Crystal structure of SARS-CoV-2 nsp16/nsp10 in complex with Cap-1 RNA
Descriptor: 1,2-ETHANEDIOL, 2'-O-methyltransferase, 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE, ...
Authors:Misra, A, Rahisuddin, R, Gupta, Y.K.
Deposit date:2024-01-29
Release date:2025-02-05
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Crystal structure of SARS-CoV-2 nsp16/nsp10 in complex with Cap-1 RNA
To Be Published

243531

数据于2025-10-22公开中

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