5XF3
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![BU of 5xf3 by Molmil](/molmil-images/mine/5xf3) | Nucleosome core particle with an adduct of a binuclear RAPTA (Ru-arene-phosphaadamantane) compound having a 1,2-diphenylethylenediamine linker (R,R-configuration) | Descriptor: | (1R,2R)-1,2-diphenylethane-1,2-diamine, DNA (145-MER), Histone H2A type 1-B/E, ... | Authors: | Ma, Z, Adhireksan, Z, Murray, B.S, Dyson, P.J, Davey, C.A. | Deposit date: | 2017-04-07 | Release date: | 2017-10-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Nucleosome acidic patch-targeting binuclear ruthenium compounds induce aberrant chromatin condensation Nat Commun, 8, 2017
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2I0A
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![BU of 2i0a by Molmil](/molmil-images/mine/2i0a) | Crystal Structure of KB-19 complexed with wild type HIV-1 protease | Descriptor: | (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE, GLYCEROL, PHOSPHATE ION, ... | Authors: | Nalam, M.N.L, Schiffer, C.A, Ali, A, Reddy, K.K, Cao, H, Anjum, S.G, Rana, T.M. | Deposit date: | 2006-08-10 | Release date: | 2006-12-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of HIV-1 Protease Inhibitors with Picomolar Affinities Incorporating N-Aryl-oxazolidinone-5-carboxamides as Novel P2 Ligands. J.Med.Chem., 49, 2006
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6OY1
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![BU of 6oy1 by Molmil](/molmil-images/mine/6oy1) | HIV-1 Protease NL4-3 WT in Complex with LR2-26 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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4K5U
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![BU of 4k5u by Molmil](/molmil-images/mine/4k5u) | Recognition of the BG-H Antigen by a Lamprey Variable Lymphocyte Receptor | Descriptor: | Variable lymphocyte receptor, beta-D-galactopyranose | Authors: | Luo, M, Velikovsky, C.A, Yang, X.B, Mariuzza, R.A. | Deposit date: | 2013-04-15 | Release date: | 2013-06-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.698 Å) | Cite: | Recognition of the thomsen-friedenreich pancarcinoma carbohydrate antigen by a lamprey variable lymphocyte receptor. J.Biol.Chem., 288, 2013
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1I1H
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![BU of 1i1h by Molmil](/molmil-images/mine/1i1h) | CRYSTAL STRUCTURE ANALYSIS OF PRECORRIN-8X METHYLMUTASE COMPLEX WITH HYDROGENOBYRINIC ACID | Descriptor: | HYDROGENOBYRINIC ACID, PRECORRIN-8X METHYLMUTASE | Authors: | Shipman, L.W, Li, D, Roessner, C.A, Scott, A.I, Sacchettini, J.C. | Deposit date: | 2001-02-01 | Release date: | 2001-07-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of precorrin-8x methyl mutase. Structure, 9, 2001
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1I2Z
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![BU of 1i2z by Molmil](/molmil-images/mine/1i2z) | E. COLI ENOYL REDUCTASE IN COMPLEX WITH NAD AND BRL-12654 | Descriptor: | 4-(2-THIENYL)-1-(4-METHYLBENZYL)-1H-IMIDAZOLE, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Heerding, D.A, Miller, W.H, Payne, D.J, Janson, C.A, Qiu, X. | Deposit date: | 2001-02-12 | Release date: | 2002-02-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 1,4-Disubstituted imidazoles are potential antibacterial agents functioning as inhibitors of enoyl acyl carrier protein
reductase (FabI). Bioorg.Med.Chem.Lett., 11, 2001
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1I5J
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![BU of 1i5j by Molmil](/molmil-images/mine/1i5j) | |
4KJU
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![BU of 4kju by Molmil](/molmil-images/mine/4kju) | Crystal structure of XIAP-Bir2 with a bound benzodiazepinone inhibitor. | Descriptor: | E3 ubiquitin-protein ligase XIAP, N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide, ZINC ION | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2013-05-03 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Optimization of Benzodiazepinones as Selective Inhibitors of the X-Linked Inhibitor of Apoptosis Protein (XIAP) Second Baculovirus IAP Repeat (BIR2) Domain. J.Med.Chem., 56, 2013
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6OWG
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![BU of 6owg by Molmil](/molmil-images/mine/6owg) | Structure of a synthetic beta-carboxysome shell, T=4 | Descriptor: | Ethanolamine utilization protein EutN/carboxysome structural protein Ccml, Microcompartments protein | Authors: | Sutter, M, Laughlin, T.G, Davies, K.M, Kerfeld, C.A. | Deposit date: | 2019-05-09 | Release date: | 2019-09-25 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Structure of a Syntheticbeta-Carboxysome Shell. Plant Physiol., 181, 2019
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5XF5
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![BU of 5xf5 by Molmil](/molmil-images/mine/5xf5) | Nucleosome core particle with an adduct of a binuclear RAPTA (Ru-arene-phosphaadamantane) compound having a 1,2-diphenylethylenediamine linker (R,S-configuration) | Descriptor: | (1S,2R)-1,2-diphenylethane-1,2-diamine, DNA (145-MER), Histone H2A type 1-B/E, ... | Authors: | Ma, Z, Adhireksan, Z, Murray, B.S, Dyson, P.J, Davey, C.A. | Deposit date: | 2017-04-07 | Release date: | 2017-10-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Nucleosome acidic patch-targeting binuclear ruthenium compounds induce aberrant chromatin condensation Nat Commun, 8, 2017
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4KJV
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![BU of 4kjv by Molmil](/molmil-images/mine/4kjv) | Crystal structure of XIAP-Bir2 with a bound spirocyclic benzoxazepinone inhibitor. | Descriptor: | 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2013-05-03 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Optimization of Benzodiazepinones as Selective Inhibitors of the X-Linked Inhibitor of Apoptosis Protein (XIAP) Second Baculovirus IAP Repeat (BIR2) Domain. J.Med.Chem., 56, 2013
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6OAK
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![BU of 6oak by Molmil](/molmil-images/mine/6oak) | Structure of human PARG complexed with JA2131 | Descriptor: | (8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one, Poly(ADP-ribose) glycohydrolase | Authors: | Brosey, C.A, Ahmed, Z, Warden, S, Tainer, J.A. | Deposit date: | 2019-03-16 | Release date: | 2020-03-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death. Nat Commun, 10, 2019
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4G23
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![BU of 4g23 by Molmil](/molmil-images/mine/4g23) | |
4G25
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![BU of 4g25 by Molmil](/molmil-images/mine/4g25) | Crystal Structure of proteinaceous RNase P 1 (PRORP1) from A. thaliana, SeMet substituted form with Sr | Descriptor: | Pentatricopeptide repeat-containing protein At2g32230, mitochondrial, STRONTIUM ION, ... | Authors: | Koutmos, M, Howard, M.J, Fierke, C.A. | Deposit date: | 2012-07-11 | Release date: | 2012-09-26 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mitochondrial ribonuclease P structure provides insight into the evolution of catalytic strategies for precursor-tRNA 5' processing. Proc.Natl.Acad.Sci.USA, 109, 2012
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6OCO
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![BU of 6oco by Molmil](/molmil-images/mine/6oco) | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 6 | Descriptor: | 4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Lesburg, C.A, Augustin, M.A. | Deposit date: | 2019-03-25 | Release date: | 2019-12-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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6OXO
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![BU of 6oxo by Molmil](/molmil-images/mine/6oxo) | HIV-1 Protease NL4-3 WT in Complex with LR2-91 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.003 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6OXP
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![BU of 6oxp by Molmil](/molmil-images/mine/6oxp) | HIV-1 Protease NL4-3 WT in Complex with UMass3 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6OXS
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![BU of 6oxs by Molmil](/molmil-images/mine/6oxs) | HIV-1 Protease NL4-3 WT in Complex with LR-76 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.989 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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2FQX
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![BU of 2fqx by Molmil](/molmil-images/mine/2fqx) | PnrA from Treponema pallidum complexed with guanosine | Descriptor: | GUANOSINE, Membrane lipoprotein tmpC | Authors: | Brautigam, C.A, Deka, R.K, Tomchick, D.R, Machius, M, Norgard, M.V. | Deposit date: | 2006-01-18 | Release date: | 2006-02-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The PnrA (Tp0319; TmpC) lipoprotein represents a new family of bacterial purine nucleoside receptor encoded within an ATP-binding cassette (ABC)-like operon in Treponema pallidum J.Biol.Chem., 281, 2006
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1J56
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![BU of 1j56 by Molmil](/molmil-images/mine/1j56) | MINIMIZED AVERAGE STRUCTURE OF BERYLLOFLUORIDE-ACTIVATED NTRC RECEIVER DOMAIN: MODEL STRUCTURE INCORPORATING ACTIVE SITE CONTACTS | Descriptor: | BERYLLIUM TRIFLUORIDE ION, NITROGEN REGULATION PROTEIN NR(I) | Authors: | Hastings, C.A, Lee, S.-Y, Cho, H.S, Yan, D, Kustu, S, Wemmer, D.E. | Deposit date: | 2002-01-10 | Release date: | 2003-08-19 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | High-Resolution Solution Structure of the Beryllofluoride-Activated NtrC Receiver Domain Biochemistry, 42, 2003
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4LFU
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![BU of 4lfu by Molmil](/molmil-images/mine/4lfu) | Crystal structure of Escherichia coli SdiA in the space group C2 | Descriptor: | CHLORIDE ION, Regulatory protein SdiA, TETRAETHYLENE GLYCOL | Authors: | Kim, T, Duong, T, Wu, C.A, Choi, J, Lan, N, Kang, S.W, Lokanath, N.K, Shin, D, Hwang, H.Y, Kim, K.K. | Deposit date: | 2013-06-27 | Release date: | 2014-03-19 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Structural insights into the molecular mechanism of Escherichia coli SdiA, a quorum-sensing receptor Acta Crystallogr.,Sect.D, 70, 2014
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6OOD
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![BU of 6ood by Molmil](/molmil-images/mine/6ood) | Structure of the pterocarpan synthase dirigent protein PsPTS1 | Descriptor: | pterocarpan synthase dirigent protein PsPTS1 | Authors: | Smith, C.A. | Deposit date: | 2019-04-23 | Release date: | 2020-04-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Pterocarpan synthase (PTS) structures suggest a common quinone methide-stabilizing function in dirigent proteins and proteins with dirigent-like domains. J.Biol.Chem., 295, 2020
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4HH9
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![BU of 4hh9 by Molmil](/molmil-images/mine/4hh9) | Anti-Human Cytomegalovirus (HCMV) Fab KE5 | Descriptor: | Fab KE5, heavy chain, light chain | Authors: | Bryson, S, Risnes, L, Damgupta, S, Thomson, C.A, Pfoh, R, Schrader, J.W, Pai, E.F. | Deposit date: | 2012-10-09 | Release date: | 2013-10-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structures of Preferred Human IgV Genes-Based Protective Antibodies Identify How Conserved Residues Contact Diverse Antigens and Assign Source of Specificity to CDR3 Loop Variation. J. Immunol., 196, 2016
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6OOU
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![BU of 6oou by Molmil](/molmil-images/mine/6oou) | Crystal structure of HIV-1 Protease NL4-3 L89V Mutant in complex with darunavir | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, NL4-3 PROTEASE, SULFATE ION | Authors: | Henes, M, Kosovrasti, K, Lockbaum, G.J, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A, Whitfield, T.W. | Deposit date: | 2019-04-23 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.127 Å) | Cite: | Molecular Determinants of Epistasis in HIV-1 Protease: Elucidating the Interdependence of L89V and L90M Mutations in Resistance. Biochemistry, 58, 2019
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4KX5
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![BU of 4kx5 by Molmil](/molmil-images/mine/4kx5) | |