7ULK
 
 | | Human TRAP1 NM in complex with 42C | | Descriptor: | CALCIUM ION, Heat shock protein 75 kDa, mitochondrial, ... | | Authors: | Stachowski, T.R, Nithianantham, S, Vanarotti, M, Fischer, M. | | Deposit date: | 2022-04-05 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Pan-HSP90 ligand binding reveals isoform-specific differences in plasticity and water networks.
Protein Sci., 32, 2023
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8QUG
 | | KRAS-G12C in Complex with Compound 1 | | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Fischer, G, Kratochvil, B. | | Deposit date: | 2023-10-16 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
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7NA3
 | | HDM2 in complex with compound 62 | | Descriptor: | 3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, Isoform 11 of E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Scapin, G. | | Deposit date: | 2021-06-19 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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3SHW
 | | Crystal structure of ZO-1 PDZ3-SH3-Guk supramodule complex with Connexin-45 peptide | | Descriptor: | Gap junction gamma-1 protein, Tight junction protein ZO-1 | | Authors: | Yu, J, Pan, L, Chen, J, Yu, H, Zhang, M. | | Deposit date: | 2011-06-17 | | Release date: | 2011-09-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The Structure of the PDZ3-SH3-GuK Tandem of ZO-1 Suggests a Supramodular Organization of the Conserved MAGUK Family Scaffold Core
To be Published
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6WIK
 | | Cryo-EM structure of SLC40/ferroportin with Fab in the presence of hepcidin | | Descriptor: | 11F9 Fab heavy-chain, 11F9 Fab light-chain, Solute carrier family 40 protein | | Authors: | Shen, J, Ren, Z, Pan, Y, Gao, S, Yan, N, Zhou, M. | | Deposit date: | 2020-04-10 | | Release date: | 2020-11-11 | | Last modified: | 2022-08-31 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis of ion transport and inhibition in ferroportin.
Nat Commun, 11, 2020
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8QU8
 | | PROTAC-mediated complex of KRAS with VHL/Elongin-B/Elongin-C/Cullin-2/Rbx1 | | Descriptor: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | | Authors: | Fischer, G, Peter, D, Arce-Solano, S. | | Deposit date: | 2023-10-14 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-24 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
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8QVU
 | | Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex | | Descriptor: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Wijaya, A.J, Zollman, D, Farnaby, W, Ciulli, A. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
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6VYH
 | | Cryo-EM structure of SLC40/ferroportin in complex with Fab | | Descriptor: | 11F9 heavy-chain, 11F9 light-chain, COBALT (II) ION, ... | | Authors: | Shen, J, Ren, Z, Pan, Y, Gao, S, Yan, N, Zhou, M. | | Deposit date: | 2020-02-26 | | Release date: | 2020-11-11 | | Last modified: | 2022-09-28 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis of ion transport and inhibition in ferroportin.
Nat Commun, 11, 2020
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2ILT
 | | Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Sulfone Inhibitor | | Descriptor: | 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Longenecker, K.L, Sorensen, B, Judge, R, Qin, W, Link, J.T. | | Deposit date: | 2006-10-03 | | Release date: | 2007-04-03 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Adamantane sulfone and sulfonamide 11-beta-HSD1 Inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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5UFI
 | | DCN1 bound to DI-591 | | Descriptor: | DCN1-like protein 1, N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | | Authors: | Stuckey, J. | | Deposit date: | 2017-01-04 | | Release date: | 2017-11-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | A potent small-molecule inhibitor of the DCN1-UBC12 interaction that selectively blocks cullin 3 neddylation.
Nat Commun, 8, 2017
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2LD3
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1WUG
 | | complex structure of PCAF bromodomain with small chemical ligand NP1 | | Descriptor: | Histone acetyltransferase PCAF, N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE | | Authors: | Zeng, L, Li, J, Muller, M, Yan, S, Mujtaba, S, Pan, C, Wang, Z, Zhou, M.M. | | Deposit date: | 2004-12-07 | | Release date: | 2005-08-16 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Selective small molecules blocking HIV-1 Tat and coactivator PCAF association
J.Am.Chem.Soc., 127, 2005
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1WUM
 | | Complex structure of PCAF bromodomain with small chemical ligand NP2 | | Descriptor: | Histone acetyltransferase PCAF, N-(3-AMINOPROPYL)-2-NITROBENZENAMINE | | Authors: | Zeng, L, Li, J, Muller, M, Yan, S, Mujtaba, S, Pan, C, Wang, Z, Zhou, M.M. | | Deposit date: | 2004-12-08 | | Release date: | 2005-08-16 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Selective small molecules blocking HIV-1 Tat and coactivator PCAF association
J.Am.Chem.Soc., 127, 2005
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2B7A
 | | The structural basis of Janus Kinase 2 inhibition by a potent and specific pan-Janus kinase inhibitor | | Descriptor: | 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE, Tyrosine-protein kinase JAK2 | | Authors: | Lucet, I.S, Fantino, E, Styles, M, Bamert, R, Patel, O, Broughton, S.E, Walter, M, Burns, C.J, Treutlein, H, Wilks, A.F, Rossjohn, J. | | Deposit date: | 2005-10-04 | | Release date: | 2006-01-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structural basis of Janus kinase 2 inhibition by a potent and specific pan-Janus kinase inhibitor.
Blood, 107, 2006
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5XFE
 | | Luciferin-regenerating enzyme solved by SAD using XFEL (refined against 11,000 patterns) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Luciferin regenerating enzyme, MAGNESIUM ION, ... | | Authors: | Yamashita, K, Pan, D, Okuda, T, Murai, T, Kodan, A, Yamaguchi, T, Gomi, K, Kajiyama, N, Kato, H, Ago, H, Yamamoto, M, Nakatsu, T. | | Deposit date: | 2017-04-10 | | Release date: | 2017-08-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Experimental phase determination with selenomethionine or mercury-derivatization in serial femtosecond crystallography
IUCrJ, 4, 2017
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7L8H
 | | EV68 3C protease (3Cpro) in Complex with Rupintrivir | | Descriptor: | 3C Protease, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER | | Authors: | Lockbaum, G.J, Henes, M, Lee, J.M, Timm, J, Nalivaika, E.A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | | Deposit date: | 2020-12-31 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode.
Biochemistry, 60, 2021
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5ZUV
 | | Crystal Structure of the Human Coronavirus 229E HR1 motif in complex with pan-CoVs inhibitor EK1 | | Descriptor: | CHLORIDE ION, Spike glycoprotein,Spike glycoprotein,inhibitor EK1 | | Authors: | Yan, L, Yang, B, Wilson, I.A. | | Deposit date: | 2018-05-08 | | Release date: | 2019-04-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | A pan-coronavirus fusion inhibitor targeting the HR1 domain of human coronavirus spike.
Sci Adv, 5, 2019
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4JNK
 | | Lactate Dehydrogenase A in complex with inhibitor compound 22 | | Descriptor: | (2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2013-03-15 | | Release date: | 2013-05-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.896 Å) | | Cite: | Identification of substituted 2-thio-6-oxo-1,6-dihydropyrimidines as inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 23, 2013
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3IK3
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1J8A
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4N7L
 | | Zinc Substituted Reaction Center M(L214H) Variant of Rhodobacter sphaeroides | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CARDIOLIPIN, FE (III) ION, ... | | Authors: | Hardjasa, A, Murphy, M.E.P. | | Deposit date: | 2013-10-15 | | Release date: | 2014-01-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structural and kinetic properties of Rhodobacter sphaeroides photosynthetic reaction centers containing exclusively Zn-coordinated bacteriochlorophyll as bacteriochlorin cofactors.
Biochim.Biophys.Acta, 1837, 2014
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4N7K
 | | Zinc Substituted Reaction Center of the Rhodobacter sphaeroides | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CARDIOLIPIN, FE (III) ION, ... | | Authors: | Hardjasa, A, Murphy, M.E.P. | | Deposit date: | 2013-10-15 | | Release date: | 2014-02-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structural and kinetic properties of Rhodobacter sphaeroides photosynthetic reaction centers containing exclusively Zn-coordinated bacteriochlorophyll as bacteriochlorin cofactors.
Biochim.Biophys.Acta, 1837, 2013
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4PGN
 | | CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM DESULFOVIBRIO ALASKENSIS G20 (Dde_0634, TARGET EFI-510120) WITH BOUND INDOLE PYRUVATE | | Descriptor: | 1,2-ETHANEDIOL, 3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID, Extracellular solute-binding protein, ... | | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2014-05-02 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
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7XZF
 | | Wild type of the N-terminal domain of fucoidan lyase FdlA | | Descriptor: | Fucoidan lyase, GLYCEROL, IMIDAZOLE, ... | | Authors: | Wang, J, Li, M, Pan, X. | | Deposit date: | 2022-06-02 | | Release date: | 2022-09-28 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural and Biochemical Analysis Reveals Catalytic Mechanism of Fucoidan Lyase from Flavobacterium sp. SA-0082.
Mar Drugs, 20, 2022
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7C8J
 | | Structural basis for cross-species recognition of COVID-19 virus spike receptor binding domain to bat ACE2 | | Descriptor: | Angiotensin-converting enzyme, SARS-CoV-2 Receptor binding domain, ZINC ION | | Authors: | Liu, K.F, Wang, J, Tan, S.G, Niu, S, Wu, L.L, Zhang, Y.F, Pan, X.Q, Meng, Y.M, Chen, Q, Wang, Q.H, Wang, H.W, Qi, J.X, Gao, G.F. | | Deposit date: | 2020-06-01 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Cross-species recognition of SARS-CoV-2 to bat ACE2.
Proc.Natl.Acad.Sci.USA, 118, 2021
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