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6NNE
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BU of 6nne by Molmil
Crystal structure of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with diaverdine
Descriptor: 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine, COBALT (II) ION, Dihydrofolate reductase, ...
Authors:Ribeiro, J.A, Chavez-Pacheco, S.M, Dias, M.V.B.
Deposit date:2019-01-14
Release date:2019-07-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.595 Å)
Cite:Crystal structures of the closed form of Mycobacterium tuberculosis dihydrofolate reductase in complex with dihydrofolate and antifolates.
Acta Crystallogr D Struct Biol, 75, 2019
5M24
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BU of 5m24 by Molmil
RARg mutant-S371E
Descriptor: (9cis)-retinoic acid, CHLORIDE ION, DODECYL-ALPHA-D-MALTOSIDE, ...
Authors:Rochel, N, Sirigu, S.
Deposit date:2016-10-11
Release date:2017-09-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Allosteric Regulation in the Ligand Binding Domain of Retinoic Acid Receptor gamma.
PLoS ONE, 12, 2017
5OTW
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BU of 5otw by Molmil
Extracellular domain of GLP-1 receptor in complex with GLP-1 variant Ala8Hcs/Thr11Cys
Descriptor: Glucagon, Glucagon-like peptide 1 receptor
Authors:Mortensen, S.
Deposit date:2017-08-22
Release date:2018-07-04
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:alpha-Helix or beta-Turn? An Investigation into N-Terminally Constrained Analogues of Glucagon-like Peptide 1 (GLP-1) and Exendin-4.
Biochemistry, 57, 2018
4PFN
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BU of 4pfn by Molmil
Crystal structure of Plasmodium vivax SHMT with L-serine Schiff base
Descriptor: CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE, SERINE, ...
Authors:Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U.
Deposit date:2014-04-30
Release date:2014-12-17
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structures of Plasmodium vivax serine hydroxymethyltransferase: implications for ligand-binding specificity and functional control.
Acta Crystallogr.,Sect.D, 70, 2014
5WIK
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BU of 5wik by Molmil
JAK2 Pseudokinase in complex with BI-D1870
Descriptor: (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one, Tyrosine-protein kinase JAK2
Authors:Li, Q, Eck, M.J, Li, K, Park, E.
Deposit date:2017-07-19
Release date:2018-08-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
5WIM
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BU of 5wim by Molmil
JAK2 Pseudokinase in complex with AT9283
Descriptor: 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, Tyrosine-protein kinase JAK2
Authors:Li, Q, Eck, M.J, Li, K, Park, E.
Deposit date:2017-07-19
Release date:2018-08-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
2P1M
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BU of 2p1m by Molmil
TIR1-ASK1 complex structure
Descriptor: INOSITOL HEXAKISPHOSPHATE, SKP1-like protein 1A, TRANSPORT INHIBITOR RESPONSE 1 protein
Authors:Tan, X, Calderon-Villalobos, L.I.A, Sharon, M, Robinson, C.V, Estelle, M, Zheng, N.
Deposit date:2007-03-05
Release date:2007-04-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Mechanism of auxin perception by the TIR1 ubiquitin ligase
Nature, 446, 2007
1OAN
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BU of 1oan by Molmil
Crystal structure of the dengue 2 virus envelope protein
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ENVELOPE GLYCOPROTEIN, SODIUM ION, ...
Authors:Modis, Y, Harrison, S.C.
Deposit date:2003-01-16
Release date:2003-05-16
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:A Ligand-Binding Pocket in the Dengue Virus Envelope Glycoprotein
Proc.Natl.Acad.Sci.USA, 100, 2003
4RXD
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BU of 4rxd by Molmil
T. Brucei Farnesyl Diphosphate Synthase Complexed with Risedronate
Descriptor: 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, Farnesyl pyrophosphate synthase, MAGNESIUM ION
Authors:Cao, R, Liu, Y.-L, Oldfield, E.
Deposit date:2014-12-10
Release date:2015-04-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
ACS Med Chem Lett, 6, 2015
5AEN
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BU of 5aen by Molmil
Structure of human Leukotriene A4 hydrolase in complex with inhibitor dimethyl(2- (4-phenoxyphenoxy)ethyl)amine
Descriptor: IMIDAZOLE, LEUKOTRIENE A-4 HYDROLASE, N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine, ...
Authors:Moser, D, Wittmann, S.K, Kramer, J, Blocher, R, Achenbach, J, Pogoryelov, D, Proschak, E.
Deposit date:2015-01-06
Release date:2015-02-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.864 Å)
Cite:Peng: A Neural Gas-Based Approach for Pharmacophore Elucidation. Method Design, Validation and Virtual Screening for Novel Ligands of Lta4H.
J.Chem.Inf.Model., 55, 2015
2GI4
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BU of 2gi4 by Molmil
Solution Structure of the Low Molecular Weight Protein Tyrosine Phosphatase from Campylobacter jejuni.
Descriptor: possible phosphotyrosine protein phosphatase
Authors:Tolkatchev, D, Shaykhutdinov, R, Xu, P, Ni, F.
Deposit date:2006-03-28
Release date:2006-04-18
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Three-dimensional structure and ligand interactions of the low molecular weight protein tyrosine phosphatase from Campylobacter jejuni.
Protein Sci., 15, 2006
6W1Q
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BU of 6w1q by Molmil
RT XFEL structure of Photosystem II 50 microseconds after the second illumination at 2.27 Angstrom resolution
Descriptor: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
Authors:Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J.
Deposit date:2020-03-04
Release date:2020-05-20
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism.
Proc.Natl.Acad.Sci.USA, 117, 2020
5EFY
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BU of 5efy by Molmil
Apo-form of SCO3201
Descriptor: Putative tetR-family transcriptional regulator
Authors:Waack, P, Hinrichs, W.
Deposit date:2015-10-26
Release date:2016-11-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structures of free and ligand-bound forms of the TetR/AcrR-like regulator SCO3201 from Streptomyces coelicolor suggest a novel allosteric mechanism.
Febs J., 2022
4RL3
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BU of 4rl3 by Molmil
Crystal Structure of the Catalytic Domain of a family GH18 Chitinase from fern, Peteris ryukyuensis
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Chitinase A, ...
Authors:Umemoto, N, Numata, T, Ohnuma, T, Fukamizo, T.
Deposit date:2014-10-15
Release date:2015-10-14
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:A class III chitinase without disulfide bonds from the fern, Pteris ryukyuensis: crystal structure and ligand-binding studies.
Planta, 242, 2015
1VYD
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BU of 1vyd by Molmil
Crystal structure of cytochrome C2 mutant G95E
Descriptor: CYTOCHROME C2, PROTOPORPHYRIN IX CONTAINING FE
Authors:Dumortier, C, Fitch, J, Van Petegem, F, Vermeulen, W, Meyer, T.E, Van Beeumen, J.J, Cusanovich, M.A.
Deposit date:2004-04-27
Release date:2004-06-17
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Protein Dynamics in the Region of the Sixth Ligand Methionine Revealed by Studies of Imidazole Binding to Rhodobacter Capsulatus Cytochrome C2 Hinge Mutants.
Biochemistry, 43, 2004
6W1T
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BU of 6w1t by Molmil
RT XFEL structure of Photosystem II 250 microseconds after the second illumination at 2.01 Angstrom resolution
Descriptor: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
Authors:Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J.
Deposit date:2020-03-04
Release date:2020-05-13
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism.
Proc.Natl.Acad.Sci.USA, 117, 2020
5VEC
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BU of 5vec by Molmil
Crystal Structure of the R515L missense variant of human PGM1
Descriptor: GLYCEROL, MAGNESIUM ION, Phosphoglucomutase-1, ...
Authors:Stiers, K.M, Beamer, L.J.
Deposit date:2017-04-04
Release date:2018-06-27
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.20001626 Å)
Cite:A Hotspot for Disease-Associated Variants of Human PGM1 Is Associated with Impaired Ligand Binding and Loop Dynamics.
Structure, 26, 2018
2Q89
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BU of 2q89 by Molmil
Crystal structure of EhuB in complex with hydroxyectoine
Descriptor: (4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, CADMIUM ION, Putative ABC transporter amino acid-binding protein
Authors:Hanekop, N, Hoeing, M, Sohn-Bosser, L, Jebbar, M, Schmitt, L, Bremer, E.
Deposit date:2007-06-09
Release date:2008-01-01
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of the ligand-binding protein EhuB from Sinorhizobium meliloti reveals substrate recognition of the compatible solutes ectoine and hydroxyectoine.
J.Mol.Biol., 374, 2007
6W1U
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BU of 6w1u by Molmil
RT XFEL structure of Photosystem II 400 microseconds after the second illumination at 2.09 Angstrom resolution
Descriptor: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
Authors:Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J.
Deposit date:2020-03-04
Release date:2020-05-20
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism.
Proc.Natl.Acad.Sci.USA, 117, 2020
4RXA
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BU of 4rxa by Molmil
Crystal structure of human farnesyl diphosphate synthase in complex with BPH-1358
Descriptor: Farnesyl pyrophosphate synthase, N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]biphenyl-4,4'-dicarboxamide, PHOSPHATE ION
Authors:Liu, Y.-L, Cao, R, Wang, Y, Oldfield, E.
Deposit date:2014-12-09
Release date:2015-04-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
ACS Med Chem Lett, 6, 2015
5DDE
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BU of 5dde by Molmil
Menin in complex with MI-859
Descriptor: 1,2-ETHANEDIOL, 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine, DIMETHYL SULFOXIDE, ...
Authors:Pollock, J, Dmitry, B, Cierpicki, T, Grembecka, J.
Deposit date:2015-08-24
Release date:2015-09-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.
J.Med.Chem., 58, 2015
4RYP
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BU of 4ryp by Molmil
Crystal Structure of T. Brucei Farnesyl Diphosphate Synthase
Descriptor: Farnesyl pyrophosphate synthase
Authors:Cao, R, Liu, Y.-L, Oldfield, E.
Deposit date:2014-12-16
Release date:2015-04-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
ACS Med Chem Lett, 6, 2015
3VX7
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BU of 3vx7 by Molmil
Crystal structure of Kluyveromyces marxianus Atg7NTD-Atg10 complex
Descriptor: E1, E2
Authors:Yamaguchi, M, Matoba, K, Sawada, R, Fujioka, Y, Nakatogawa, H, Yamamoto, H, Kobashigawa, Y, Hoshida, H, Akada, R, Ohsumi, Y, Noda, N.N, Inagaki, F.
Deposit date:2012-09-11
Release date:2012-11-14
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Noncanonical recognition and UBL loading of distinct E2s by autophagy-essential Atg7.
Nat.Struct.Mol.Biol., 19, 2012
4BVN
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BU of 4bvn by Molmil
Ultra-thermostable beta1-adrenoceptor with cyanopindolol bound
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile, ...
Authors:Miller, J, Nehme, R, Warne, T, Edwards, P.C, Leslie, A.G.W, Schertler, G, Tate, C.G.
Deposit date:2013-06-26
Release date:2014-04-02
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The 2.1 A Resolution Structure of Cyanopindolol-Bound Beta1- Adrenoceptor Identifies an Intramembrane Na+ Ion that Stabilises the Ligand-Free Receptor.
Plos One, 9, 2014
9FQI
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BU of 9fqi by Molmil
E3 ligase Cbl-b in complex with a lactam scaffold inhibitor (compound 7)
Descriptor: 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ...
Authors:Schimpl, M.
Deposit date:2024-06-17
Release date:2024-07-31
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (1.954 Å)
Cite:Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024

238582

數據於2025-07-09公開中

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