7L25
 
 | | HPK1 IN COMPLEX WITH COMPOUND 18 | | Descriptor: | 1,2-ETHANEDIOL, 6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2020-12-16 | | Release date: | 2021-03-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Identification of Potent Reverse Indazole Inhibitors for HPK1.
Acs Med.Chem.Lett., 12, 2021
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6DA5
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-05-01 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4.
Biochemistry, 58, 2019
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6DAG
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-05-01 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4.
Biochemistry, 58, 2019
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4LYC
 | | Cd ions within a lysoyzme single crystal | | Descriptor: | CADMIUM ION, Lysozyme C | | Authors: | Wei, H, House, S, Wu, J, Zhang, J, Wang, Z, He, Y, Gao, Y.-G, Robinson, H, Li, W, Zuo, J.-M, Robertson, I.M, Lu, Y. | | Deposit date: | 2013-07-30 | | Release date: | 2015-02-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Enhanced and tunable fluorescent quantum dots within a single crystal of protein
TO BE PUBLISHED
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7L0G
 | | Monobody 12VC1 Bound to HRAS(G12C) | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, GTPase HRas, MAGNESIUM ION, ... | | Authors: | Teng, K.W, Hattori, T, Tsai, S, Koide, S. | | Deposit date: | 2020-12-11 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Selective and noncovalent targeting of RAS mutants for inhibition and degradation.
Nat Commun, 12, 2021
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4M2P
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4M4A
 | | Human Hemoglobin Nitromethane Modified | | Descriptor: | GLYCEROL, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Yi, J, Guan, Y, Thomas, L.M, Richter-Addo, G.B. | | Deposit date: | 2013-08-06 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Degradation of human hemoglobin by organic C-nitroso compounds.
Chem.Commun.(Camb.), 49, 2013
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4M4I
 | | Radiation damage study of Cu T6-insulin - 0.12 MGy | | Descriptor: | COPPER (II) ION, Insulin | | Authors: | Frankaer, C.G, Harris, P, Stahl, K. | | Deposit date: | 2013-08-07 | | Release date: | 2014-01-15 | | Last modified: | 2018-03-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Towards accurate structural characterization of metal centres in protein crystals: the structures of Ni and Cu T6 bovine insulin derivatives.
Acta Crystallogr.,Sect.D, 70, 2014
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6DGX
 | | Crystal structure of HIV-1 Protease NL4-3 WT 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, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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6DH6
 | | Crystal structure of HIV-1 Protease NL4-3 I50V 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, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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4M6D
 | | Crystal structure of the aptamer minF-lysozyme complex. | | Descriptor: | Lysozyme C, aptamer | | Authors: | Malashkevich, V.N, Padlan, F.C, Toro, R, Girvin, M, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-08-09 | | Release date: | 2013-12-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Crystal structure of the aptamer minF-lysozyme complex.
To be Published
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4M8X
 | | GS-8374, a Novel Phosphonate-Containing Inhibitor of HIV-1 Protease, Effectively Inhibits HIV PR Mutants with Amino Acid Insertions | | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease | | Authors: | Grantz saskova, K, Brynda, J, Rezacova, P, Kozisek, M, Konvalinka, J. | | Deposit date: | 2013-08-14 | | Release date: | 2014-05-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | GS-8374, a prototype phosphonate-containing inhibitor of HIV-1 protease, effectively inhibits protease mutants with amino acid insertions.
J.Virol., 88, 2014
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4M95
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6D3X
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4M9Q
 | | Crystal structure of C-terminally truncated Arl13B from Chlamydomonas rheinhardtii bound to GppNHp | | Descriptor: | ARF-like GTPase, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Miertzschke, M, Koerner, C, Spoerner, M, Wittinghofer, A. | | Deposit date: | 2013-08-15 | | Release date: | 2013-11-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural insights into the small G-protein Arl13B and implications for Joubert syndrome.
Biochem.J., 457, 2014
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7BYP
 | | Lysozyme structure SASE1 from SASE mode | | Descriptor: | Lysozyme C | | Authors: | Kang, H.S, Lee, S.J. | | Deposit date: | 2020-04-24 | | Release date: | 2021-03-31 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High-brightness self-seeded X-ray free-electron laser covering the 3.5 keV to 14.6 keV range
Nat Photonics, 2021
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4MBA
 | | APLYSIA LIMACINA MYOGLOBIN. CRYSTALLOGRAPHIC ANALYSIS AT 1.6 ANGSTROMS RESOLUTION | | Descriptor: | IMIDAZOLE, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Bolognesi, M, Onesti, S, Gatti, G, Coda, A, Ascenzi, P, Brunori, M. | | Deposit date: | 1989-02-22 | | Release date: | 1990-01-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Aplysia limacina myoglobin. Crystallographic analysis at 1.6 A resolution.
J.Mol.Biol., 205, 1989
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4MAO
 | | RSK2 T493M C-Terminal Kinase Domain in Complex with RMM58 | | Descriptor: | (2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile, Ribosomal protein S6 kinase alpha-3, SODIUM ION | | Authors: | Miller, R.M, Taunton, J. | | Deposit date: | 2013-08-16 | | Release date: | 2014-10-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design of reversible, cysteine-targeted Michael acceptors guided by kinetic and computational analysis.
J.Am.Chem.Soc., 136, 2014
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7BYO
 | | Lysozyme structure SS1 from SS mode | | Descriptor: | Lysozyme C | | Authors: | Kang, H.S, Lee, S.J. | | Deposit date: | 2020-04-24 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High-brightness self-seeded X-ray free-electron laser covering the 3.5 keV to 14.6 keV range
Nat Photonics, 2021
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6DA8
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[(pyridin-3-yl)methyl]-D-phenylalaninamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-05-01 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.802 Å) | | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4.
Biochemistry, 58, 2019
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4LT2
 | | HEWL co-crystallized with Carboplatin in non-NaCl conditions: crystal 2 processed using the EVAL software package | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, Lysozyme C, ... | | Authors: | Tanley, S.W.M, Diederichs, K, Kroon-Batenburg, L.M.J, Schreurs, A.M.M, Helliwell, J.R. | | Deposit date: | 2013-07-23 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Carboplatin binding to a model protein in non-NaCl conditions to eliminate partial conversion to cisplatin, and the use of different criteria to choose the resolution limit
To be Published
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7BU4
 | | Crystal structure of CK2a1 complexed with KY49 | | Descriptor: | 4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7H-purin-2-yl)benzoic acid, Casein Kinase 2 subunit alpha | | Authors: | Tsuyuguchi, M, Kinoshita, T. | | Deposit date: | 2020-04-04 | | Release date: | 2021-04-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.70227313 Å) | | Cite: | Design, synthesis and SAR studies of protein kinase CK2 inhibitors with a purine scaffold
To Be Published
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7KH5
 | | Hen Egg White Lysozyme in complex with tetrabromoterephthalic acid | | Descriptor: | 2,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid, Lysozyme C | | Authors: | Truong, J, Nguyen, S. | | Deposit date: | 2020-10-20 | | Release date: | 2021-04-28 | | Last modified: | 2021-05-19 | | Method: | X-RAY DIFFRACTION (1.295 Å) | | Cite: | Simplified heavy-atom derivatization of protein structures via co-crystallization with the MAD tetragon tetrabromoterephthalic acid.
Acta Crystallogr.,Sect.F, 77, 2021
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4LSD
 | | Myokine structure | | Descriptor: | Fibronectin type III domain-containing protein 5 | | Authors: | Schumacher, M.A, Ohashi, T, Shah, R.S, Chinnam, N, Erickson, H. | | Deposit date: | 2013-07-22 | | Release date: | 2013-10-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | The structure of irisin reveals a novel intersubunit beta-sheet fibronectin type III (FNIII) dimer: implications for receptor activation.
J.Biol.Chem., 288, 2013
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6DFO
 | | Crystal structure of human GRP78 in complex with 8-bromoadenosine | | Descriptor: | 8-bromoadenosine, Endoplasmic reticulum chaperone BiP | | Authors: | Ferrie, R.P, Chen, Y, Antoshchenko, T, Cooney, O.M, Huang, Y, Park, H.W. | | Deposit date: | 2018-05-15 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Crystal structure of human GRP78 in complex with 8-bromoadenosine
To be Published
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