5LJD
 
 | | Crystal structure of holo human CRBP1/K40L mutant | | Descriptor: | RETINOL, Retinol-binding protein 1, SODIUM ION | | Authors: | Zanotti, G, Vallese, F, Berni, R, Menozzi, I. | | Deposit date: | 2016-07-18 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Structural and molecular determinants affecting the interaction of retinol with human CRBP1.
J. Struct. Biol., 197, 2017
|
|
5LJJ
 | | Crystal structure of human Mps1 (TTK) in complex with Reversine | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase TTK, N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine | | Authors: | Hiruma, Y, Joosten, R.P, Perrakis, A. | | Deposit date: | 2016-07-18 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis of reversine selectivity in inhibiting Mps1 more potently than aurora B kinase.
Proteins, 84, 2016
|
|
6APR
 | |
6N3N
 | | Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents | | Descriptor: | N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide, eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2 | | Authors: | Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. | | Deposit date: | 2018-11-15 | | Release date: | 2019-10-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Acs Med.Chem.Lett., 10, 2019
|
|
6N48
 | | Structure of beta2 adrenergic receptor bound to BI167107, Nanobody 6B9, and a positive allosteric modulator | | Descriptor: | (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one, Camelid Antibody Fragment, ... | | Authors: | Liu, X, Masoudi, A, Kahsai, A.W, Huang, L.Y, Pani, B, Hirata, K, Ahn, S, Lefkowitz, R.J, Kobilka, B.K. | | Deposit date: | 2018-11-17 | | Release date: | 2019-06-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Mechanism of beta2AR regulation by an intracellular positive allosteric modulator.
Science, 364, 2019
|
|
5LPY
 | |
6N6B
 | |
6B0S
 | | Crystal structure of circumsporozoite protein aTSR domain in complex with 1710 antibody | | Descriptor: | 1710 antibody, heavy chain, light chain, ... | | Authors: | Scally, S.W, Murugan, R, Bosch, A, Triller, G, Wardemann, H, Julien, J.P. | | Deposit date: | 2017-09-15 | | Release date: | 2017-11-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Rare PfCSP C-terminal antibodies induced by live sporozoite vaccination are ineffective against malaria infection.
J. Exp. Med., 215, 2018
|
|
6B2Q
 | | Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis | | Descriptor: | 3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranosyl-beta-D-glucopyranoside, 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide, Serine/threonine-protein kinase PknA | | Authors: | Zuccola, H.J. | | Deposit date: | 2017-09-20 | | Release date: | 2018-02-14 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Mtb PKNA/PKNB Dual Inhibition Provides Selectivity Advantages for Inhibitor Design To Minimize Host Kinase Interactions.
ACS Med Chem Lett, 8, 2017
|
|
6B3F
 | |
6MOR
 | |
6MQW
 | |
6BD7
 | | Crystal structure of human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-10-21 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay
Mol. Pharm., 2017
|
|
6AP5
 | | H, 13C, and 15N Chemical Shift Assignments and structure of Thioredoxin from Mycobacterium thermoresistibile ATCC 19527 and NCTC 10409 | | Descriptor: | Thioredoxin | | Authors: | Tang, C.T, Yang, F.Y, Varani, G.V, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2017-08-17 | | Release date: | 2017-10-25 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | H, 13C, and 15N Chemical Shift Assignments and structure of Thioredoxin from Mycobacterium thermoresistibile ATCC 19527 and NCTC 10409
To Be Published
|
|
6AQ1
 | | The crystal structure of human FABP3 | | Descriptor: | Fatty acid-binding protein, heart, PALMITIC ACID, ... | | Authors: | Hsu, H.C, Li, H. | | Deposit date: | 2017-08-18 | | Release date: | 2018-06-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.40000093 Å) | | Cite: | SAR studies on truxillic acid mono esters as a new class of antinociceptive agents targeting fatty acid binding proteins.
Eur J Med Chem, 154, 2018
|
|
6LJT
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3-chloranyl-2-phenyl-phenyl)amino]benzoic acid, Fatty acid-binding protein, ... | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
|
|
6B6R
 | | Orthorhombic trypsin cryocooled to 100 K with 50% mpd as cryoprotectant | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, BENZAMIDINE, CALCIUM ION, ... | | Authors: | Juers, D.H. | | Deposit date: | 2017-10-03 | | Release date: | 2017-11-01 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2.00005865 Å) | | Cite: | The impact of cryosolution thermal contraction on proteins and protein crystals: volumes, conformation and order.
Acta Crystallogr D Struct Biol, 74, 2018
|
|
6B77
 | | Structures of the two-chain human plasma factor XIIa co-crystallized with potent inhibitors | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XII, GLYCEROL, ... | | Authors: | Dementiev, A.A, Silva, A, Yee, C, Flavin, M.T, Partridge, J.R. | | Deposit date: | 2017-10-03 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structures of human plasma beta-factor XIIa cocrystallized with potent inhibitors.
Blood Adv, 2, 2018
|
|
6LJW
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-phenylazanylbenzoic acid, Fatty acid-binding protein, ... | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
|
|
6CCF
 | | Crystal Structure of the Human CAMKK1A in complex with Hesperadin | | Descriptor: | 1,2-ETHANEDIOL, Calcium/calmodulin-dependent protein kinase kinase 1, N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMIDE, ... | | Authors: | Santiago, A.S, Counago, R.M, dos Reis, C.V, Ramos, P.Z, Silva, P.N.B, Drewry, D, Elkins, J.M, Massirer, K.B, Arruda, P, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-07 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of the Human CAMKK1A in complex with Hesperadin
To be Published
|
|
6L23
 | | Crystal structure of CK2a1 V116I with hematein | | Descriptor: | (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, 1,2-ETHANEDIOL, Casein kinase II subunit alpha | | Authors: | Tsuyuguchi, M, Kinoshita, T. | | Deposit date: | 2019-10-02 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.97449422 Å) | | Cite: | Structural insights for producing CK2 alpha 1-specific inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
|
|
6L7K
 | | solution structure of hIFABP V60C/Y70C variant. | | Descriptor: | Fatty acid-binding protein, intestinal | | Authors: | Fan, J, Yang, D. | | Deposit date: | 2019-11-01 | | Release date: | 2020-11-04 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Ligand Entry into Fatty Acid Binding Protein via Local Unfolding Instead of Gap Widening.
Biophys.J., 118, 2020
|
|
6CNX
 | | Crystal Structure of the Human vaccinia-related kinase 1 (VRK1) bound to an N-propynyl-N-isopentyl-dihydropteridin inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, ACETATE ION, ... | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-09 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of the Human Vaccinia-Related Kinase 1 (VRK1) bound to a N-propynyl-N-isopentil-dihydropteridine inhibitor
To Be Published
|
|
6CP4
 | | P450CAM D251N MUTANT | | Descriptor: | CAMPHOR, CYTOCHROME P450CAM, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 1998-05-28 | | Release date: | 1998-09-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Understanding the role of the essential Asp251 in cytochrome p450cam using site-directed mutagenesis, crystallography, and kinetic solvent isotope effect.
Biochemistry, 37, 1998
|
|
6CQE
 | | Crystal structure of HPK1 kinase domain S171A mutant | | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Wu, P, Lehoux, I, Mortara, K, Franke, Y, Wang, W. | | Deposit date: | 2018-03-15 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.886 Å) | | Cite: | Hematopoietic Progenitor Kinase-1 Structure in a Domain-Swapped Dimer.
Structure, 27, 2019
|
|
