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6OE1
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BU of 6oe1 by Molmil
Benzensulfonamides bearing spyrohydantoin moieties act as potent inhibitors of human carbonic anhydrases II and VII and show neuropathic pain attenuating effects
Descriptor: 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Peat, T.S.
Deposit date:2019-03-27
Release date:2019-06-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Benzensulfonamides bearing spyrohydantoin moieties act as potent inhibitors of human carbonic anhydrases II and VII and show neuropathic pain attenuating effects.
Eur.J.Med.Chem., 177, 2019
9O93
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BU of 9o93 by Molmil
Cryo-EM structure of KCa2.2_II/calmodulin channel in complex with rimtuzalcap
Descriptor: Calmodulin-1, POTASSIUM ION, Rimtuzalcap, ...
Authors:Nam, Y.W, Zhang, M.
Deposit date:2025-04-17
Release date:2025-06-18
Last modified:2025-11-19
Method:ELECTRON MICROSCOPY (2.96 Å)
Cite:Structural basis for the subtype-selectivity of K Ca 2.2 channel activators.
Res Sq, 2025
8GLS
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BU of 8gls by Molmil
Complex of human cystic fibrosis transmembrane conductance regulator (CFTR) and Z1834339853
Descriptor: (2S)-1-(3-amino-6-fluoro-1H-indazol-1-yl)-2-methyl-3-phenoxypropan-1-one, (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Liu, F, Chen, J.
Deposit date:2023-03-23
Release date:2024-06-26
Last modified:2025-05-14
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Structure-based discovery of CFTR potentiators and inhibitors.
Cell, 187, 2024
9O7S
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BU of 9o7s by Molmil
Cryo-EM structure of KCa2.2/calmodulin channel in complex with NS309
Descriptor: (3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-one, CALCIUM ION, Calmodulin-1, ...
Authors:Nam, Y.W, Zhang, M.
Deposit date:2025-04-15
Release date:2025-06-18
Last modified:2025-06-25
Method:ELECTRON MICROSCOPY (2.71 Å)
Cite:Structural basis for the subtype-selectivity of K Ca 2.2 channel activators.
Res Sq, 2025
6OET
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BU of 6oet by Molmil
Cryo-EM structure of mouse RAG1/2 STC complex
Descriptor: CALCIUM ION, DNA (30-MER), DNA (39-MER), ...
Authors:Chen, X, Cui, Y, Zhou, Z.H, Yang, W, Gellert, M.
Deposit date:2019-03-27
Release date:2020-01-22
Last modified:2025-05-21
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:How mouse RAG recombinase avoids DNA transposition.
Nat.Struct.Mol.Biol., 27, 2020
6OUB
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BU of 6oub by Molmil
Carbonic Anhydrase II complexed with benzene sulfonamide MB11-694B
Descriptor: 4-{[(2-hydroxyethyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Kota, A, McKenna, R.
Deposit date:2019-05-04
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.418 Å)
Cite:Carbonic Anhydrase II complexed with ureido benzene sulfonamide MB11-694B
To Be Published
6OTP
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BU of 6otp by Molmil
Carbonic Anhydrase II complexed with ureic benzene sulfonamide MB10-586B
Descriptor: 4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Kota, A, McKenna, R.
Deposit date:2019-05-03
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.466 Å)
Cite:Carbonic Anhydrase IX mimic complexed with ureido benzene sulfonamide MB9-561B
To Be Published
8QEL
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BU of 8qel by Molmil
PKR kinase domain- eIF2alpha in complex with compound
Descriptor: (3~{Z})-3-[(4-methyl-1~{H}-imidazol-5-yl)methylidene]-2-oxidanylidene-1~{H}-indole-5-carboxamide, Eukaryotic translation initiation factor 2 subunit alpha, Interferon-induced, ...
Authors:Nawrotek, A, Vuillard, L, Miallau, L.
Deposit date:2023-08-31
Release date:2023-09-13
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.451 Å)
Cite:PKR kinase domain- eIF2alpha in complex with compound
To Be Published
6OUI
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BU of 6oui by Molmil
Carbonic Anhydrase IX mimic complexed with benzene sulfonamide MB11-710A
Descriptor: 3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Kota, A, McKenna, R.
Deposit date:2019-05-04
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.528 Å)
Cite:Carbonic Anhydrase IX mimic complexed with ureido benzene sulfonamide MB11-710A
To Be Published
6WNG
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BU of 6wng by Molmil
Crystal structure of an aspartate ammonia-lyase from Elizabethkingia anophelis NUHP1
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Aspartate ammonia-lyase, CHLORIDE ION, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2020-04-22
Release date:2020-04-29
Last modified:2025-10-22
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Crystal structure of an aspartate ammonia-lyase from Elizabethkingia anophelis NUHP1
To Be Published
7P0E
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BU of 7p0e by Molmil
Crystal structure of human filamin C domains 14-15 cardiovascular disease causing mutation G1676R
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, Isoform 2 of Filamin-C
Authors:Mlynek, G, Djinovic-Carugo, K.
Deposit date:2021-06-29
Release date:2022-07-13
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Analysis and prediction of pathogenic missense variants in human filamin C
To Be Published
6OX7
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BU of 6ox7 by Molmil
The complex of 1918 NS1-ED and the iSH2 domain of the human p85beta subunit of PI3K
Descriptor: Non-structural protein 1, Phosphatidylinositol 3-kinase regulatory subunit beta
Authors:Shen, Q, Zhao, B, Li, P, Cho, J.H.
Deposit date:2019-05-13
Release date:2020-04-22
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Molecular recognition of a host protein by NS1 of pandemic and seasonal influenza A viruses.
Proc.Natl.Acad.Sci.USA, 117, 2020
8BD3
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BU of 8bd3 by Molmil
Cryo-EM structure of the Photosystem II - LHCII supercomplex from Chlorella ohadi
Descriptor: (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R)-beta,beta-caroten-3-ol, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ...
Authors:Fadeeva, M, Klaiman, D, Caspy, I, Nelson, N.
Deposit date:2022-10-18
Release date:2023-08-09
Last modified:2023-08-23
Method:ELECTRON MICROSCOPY (2.73 Å)
Cite:Structure of Chlorella ohadii Photosystem II Reveals Protective Mechanisms against Environmental Stress.
Cells, 12, 2023
7OY1
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BU of 7oy1 by Molmil
DnrK mutant RTCR
Descriptor: Carminomycin 4-O-methyltransferase DnrK,Methyltransferase domain-containing protein,Aclacinomycin 10-hydroxylase RdmB, S-ADENOSYL-L-HOMOCYSTEINE, methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
Authors:Dinis, P, MetsaKetela, M.
Deposit date:2021-06-23
Release date:2022-07-13
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Evolution-inspired engineering of anthracycline methyltransferases.
Pnas Nexus, 2, 2023
6Z2C
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BU of 6z2c by Molmil
Engineered lipocalin C3A5 in complex with a transition state analog
Descriptor: 1,7,8,9,10,10-hexachloro-4-carboxypentyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione, Neutrophil gelatinase-associated lipocalin
Authors:Skerra, A, Eichinger, A.
Deposit date:2020-05-15
Release date:2021-05-26
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure of an engineered lipocalin that catalyzes a Diels-Alder reaction
To be published
6OP0
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BU of 6op0 by Molmil
Asymmetric hTNF-alpha
Descriptor: (R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol, Tumor necrosis factor
Authors:Arakaki, T.L, Edwards, T.E, Fairman, J.W, Davies, D.R, Foley, A, Ceska, T.
Deposit date:2019-04-23
Release date:2019-12-25
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer.
Nat Commun, 10, 2019
8GZC
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BU of 8gzc by Molmil
Crystal structure of EP300 HAT domain in complex with compound 10
Descriptor: (2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide, Histone acetyltransferase p300, ZINC ION
Authors:Takahashi, M, Hanzawa, H.
Deposit date:2022-09-26
Release date:2023-01-11
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of DS-9300: A Highly Potent, Selective, and Once-Daily Oral EP300/CBP Histone Acetyltransferase Inhibitor.
J.Med.Chem., 66, 2023
7N19
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BU of 7n19 by Molmil
DR3 in complex with Aspergillus nidulans NAD-dependent histone deacetylase hst4 peptide
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Wang, Y, Dai, S.
Deposit date:2021-05-27
Release date:2021-08-18
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:CD4+ T cells in the lungs of acute sarcoidosis patients recognize an Aspergillus nidulans epitope.
J.Exp.Med., 218, 2021
6XGZ
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BU of 6xgz by Molmil
Crystal structure of E. coli MlaFB ABC transport subunits in the monomeric state
Descriptor: 1,2-ETHANEDIOL, ABC transporter maintaining OM lipid asymmetry, cytoplasmic STAS component, ...
Authors:Chang, Y, Bhabha, G, Ekiert, D.C.
Deposit date:2020-06-18
Release date:2020-07-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of MlaFB uncovers novel mechanisms of ABC transporter regulation.
Elife, 9, 2020
6XI0
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BU of 6xi0 by Molmil
R. capsulatus cyt bc1 (CIII2) at 3.3A
Descriptor: Cytochrome b, Cytochrome c1, FE2/S2 (INORGANIC) CLUSTER, ...
Authors:Steimle, S, Van Eeuwen, T, Ozturk, Y, Kim, H.J, Braitbard, M, Selamoglu, N, Garcia, B.A, Schneidman-Duhovny, D, Murakami, K, Daldal, F.
Deposit date:2020-06-19
Release date:2020-12-30
Last modified:2024-11-13
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Cryo-EM structures of engineered active bc 1 -cbb 3 type CIII 2 CIV super-complexes and electronic communication between the complexes.
Nat Commun, 12, 2021
8QNG
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BU of 8qng by Molmil
Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (benzodiazepine HTS hit compound 1)
Descriptor: 2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ...
Authors:Schimpl, M.
Deposit date:2023-09-26
Release date:2023-11-22
Last modified:2024-01-03
Method:X-RAY DIFFRACTION (2.197 Å)
Cite:Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Enhancement of Antitumor Immunity.
Acs Med.Chem.Lett., 14, 2023
7P73
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BU of 7p73 by Molmil
The PDZ domain of SYNJ2BP complexed with the PDZ-binding motif of HTLV1-TAX1
Descriptor: CALCIUM ION, GLYCEROL, Protein Tax-1, ...
Authors:Gogl, G, Cousido-Siah, A, Trave, G.
Deposit date:2021-07-19
Release date:2022-07-27
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Quantitative fragmentomics allow affinity mapping of interactomes.
Nat Commun, 13, 2022
6ZEQ
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BU of 6zeq by Molmil
Aspergillus oryzae Leucine Aminopeptidase A mature enzyme
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:Watson, K.A, Baltulionis, G.
Deposit date:2020-06-16
Release date:2021-06-16
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:The role of propeptide-mediated autoinhibition and intermolecular chaperone in the maturation of cognate catalytic domain in leucine aminopeptidase.
J.Struct.Biol., 213, 2021
7P74
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BU of 7p74 by Molmil
The PDZ domain of SYNJ2BP complexed with the phosphorylated PDZ-binding motif of RSK1
Descriptor: CALCIUM ION, GLYCEROL, Ribosomal protein S6 kinase alpha-1, ...
Authors:Gogl, G, Cousido-Siah, A, Trave, G.
Deposit date:2021-07-19
Release date:2022-07-27
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Quantitative fragmentomics allow affinity mapping of interactomes.
Nat Commun, 13, 2022
9OJO
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BU of 9ojo by Molmil
Crystal structure of TNF alpha in complex with compound 1
Descriptor: 2-{5-[(1S,10S)-1-phenyl-1,2,3,4-tetrahydropyrido[1,2-a][1,3]benzimidazol-8-yl]pyrimidin-2-yl}propan-2-ol, Tumor necrosis factor
Authors:Judge, R.A, Bian, Z, Longenecker, K.L.
Deposit date:2025-05-08
Release date:2025-07-23
Last modified:2025-08-27
Method:X-RAY DIFFRACTION (1.358 Å)
Cite:Discovery of Orally Efficacious Bridged Piperazines as smTNF Modulators.
J.Med.Chem., 68, 2025

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