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3NK3
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BU of 3nk3 by Molmil
Crystal structure of full-length sperm receptor ZP3 at 2.6 A resolution
分子名称: CITRATE ANION, Zona pellucida 3, beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-alpha-D-galactopyranose
著者Monne, M, Jovine, L.
登録日2010-06-18
公開日2010-11-10
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Insights into Egg Coat Assembly and Egg-Sperm Interaction from the X-Ray Structure of Full-Length ZP3.
Cell(Cambridge,Mass.), 143, 2010
4CST
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BU of 4cst by Molmil
Crystal structure of FimH in complex with 3'-Chloro-4'-(alpha-D-mannopyranosyloxy)-biphenyl-4-carbonitrile
分子名称: 3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile, PROTEIN FIMH
著者Kleeb, S, Pang, L, Mayer, K, Sigl, A, Eris, D, Preston, R.C, Zihlmann, P, Abgottspon, D, Hutter, A, Scharenberg, M, Jian, X, Navarra, G, Rabbani, S, Smiesko, M, Luedin, N, Jakob, R.P, Schwardt, O, Maier, T, Sharpe, T, Ernst, B.
登録日2014-03-10
公開日2015-02-25
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Fimh Antagonists: Bioisosteres to Improve the in Vitro and in Vivo Pk/Pd Profile.
J.Med.Chem., 58, 2015
3NKF
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BU of 3nkf by Molmil
Crystal structure of human ligand-free mature caspase-6 with intersubunit linker attached
分子名称: Caspase-6
著者Vaidya, S, Hardy, J.A.
登録日2010-06-18
公開日2010-12-08
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Substrate-Induced Conformational Changes Occur in All Cleaved Forms of Caspase-6.
J.Mol.Biol., 406, 2011
4CGP
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BU of 4cgp by Molmil
Leishmania major N-myristoyltransferase in complex with cofactor
分子名称: GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, TETRADECANOYL-COA
著者Brannigan, J.A, Roberts, S.M, Bell, A.S, Hutton, J.A, Smith, D.F, Tate, E.W, Leatherbarrow, R.J, Wilkinson, A.J.
登録日2013-11-25
公開日2014-07-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Diverse Modes of Binding in Structures of Leishmania Major N-Myristoyltransferase with Selective Inhibitors
Iucrj, 1, 2014
3NLF
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Structure of endothelial nitric oxide synthase heme domain complexed with 6-{{(3'R,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
著者Ji, H, Delker, S.L, Li, H, Martasek, P, Roman, L, Poulos, T.L, Silverman, R.B.
登録日2010-06-21
公開日2010-11-03
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
3NLR
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BU of 3nlr by Molmil
Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with 6-{{(3'R,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
著者Li, H, Delker, S.L, Poulos, T.L.
登録日2010-06-21
公開日2010-11-03
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
3NLP
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BU of 3nlp by Molmil
Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with 6-{{(3'S,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
著者Li, H, Delker, S.L, Poulos, T.L.
登録日2010-06-21
公開日2010-11-03
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
4CTB
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BU of 4ctb by Molmil
Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20- tetrahydro-7,11-(azeno)pyrido(2',1':2,3)imidazo(4,5-h)(2,5,11) benzoxadiazacyclotetradecine-14-carbonitrile
分子名称: (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile, ALK TYROSINE KINASE RECEPTOR
著者McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E.
登録日2014-03-12
公開日2014-05-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
6AMM
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BU of 6amm by Molmil
CAT192 Fab Insertion Mutant H0/L1
分子名称: CAT192 Fab Heavy chain, CAT192 Fab Light chain
著者Lord, D.M, Wei, R.R.
登録日2017-08-10
公開日2018-01-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure-based engineering to restore high affinity binding of an isoform-selective anti-TGF beta 1 antibody.
MAbs, 10, 2018
4CMI
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BU of 4cmi by Molmil
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor
分子名称: 2-amino-6-(4-bromophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Barrack, K.L, Hunter, W.N.
登録日2014-01-16
公開日2015-01-21
最終更新日2017-07-05
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
J.Med.Chem., 57, 2014
3NLJ
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BU of 3nlj by Molmil
Structure of neuronal nitric oxide synthase D597N/M336V/Y706A triple mutant heme domain complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy] pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
著者Delker, S.L, Li, H, Poulos, T.L.
登録日2010-06-21
公開日2010-11-03
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
6E5L
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BU of 6e5l by Molmil
Crystal structure of human cellular retinol binding protein 1 in complex with abnormal-cannabidiol (abn-CBD)
分子名称: (1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol, Retinol-binding protein 1
著者Silvaroli, J.A, Banerjee, S, Kiser, P.D, Golczak, M.
登録日2018-07-20
公開日2019-02-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
4CV2
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BU of 4cv2 by Molmil
Crystal structure of E. coli FabI in complex with NADH and CG400549
分子名称: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH]
著者Tareilus, M, Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C.
登録日2014-03-22
公開日2014-04-16
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor.
J.Biol.Chem., 289, 2014
6AL5
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BU of 6al5 by Molmil
COMPLEX BETWEEN CD19 (N138Q MUTANT) AND B43 FAB
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, B-lymphocyte antigen CD19, B43 HEAVY CHAIN, ...
著者Teplyakov, A, Obmolova, G, Gilliland, G.L.
登録日2017-08-07
公開日2018-03-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Crystal structure of B-cell co-receptor CD19 in complex with antibody B43 reveals an unexpected fold.
Proteins, 86, 2018
4CTH
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BU of 4cth by Molmil
Neprilysin variant G399V,G714K in complex with phosphoramidon
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, N-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXYPHOSPHINYL)-L-LEUCYL-L-TRYPTOPHAN, ...
著者Webster, C.I, Burrell, M, Olsson, L, Fowler, S.B, Digby, S, Sandercock, A, Snijder, A, Tebbe, J, Haupts, U, Grudzinska, J, Jermutus, L, Andersson, C.
登録日2014-03-13
公開日2014-08-13
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Engineering Neprilysin Activity and Specificity to Create a Novel Therapeutic for Alzheimer'S Disease.
Plos One, 9, 2014
4LSD
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BU of 4lsd by Molmil
Myokine structure
分子名称: Fibronectin type III domain-containing protein 5
著者Schumacher, M.A, Ohashi, T, Shah, R.S, Chinnam, N, Erickson, H.
登録日2013-07-22
公開日2013-10-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献The structure of irisin reveals a novel intersubunit beta-sheet fibronectin type III (FNIII) dimer: implications for receptor activation.
J.Biol.Chem., 288, 2013
3NF9
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BU of 3nf9 by Molmil
Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design
分子名称: 1,2-ETHANEDIOL, 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ...
著者Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D.
登録日2010-06-10
公開日2011-04-27
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
4LUS
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BU of 4lus by Molmil
alanine racemase [Clostridium difficile 630]
分子名称: 3,3',3''-phosphanetriyltripropanoic acid, Alanine racemase, GLYCEROL
著者Asojo, O.A.
登録日2013-07-25
公開日2014-06-04
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural and biochemical analyses of alanine racemase from the multidrug-resistant Clostridium difficile strain 630.
Acta Crystallogr.,Sect.D, 70, 2014
4M14
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BU of 4m14 by Molmil
Crystal structure of ITK in complex with compound 9 [4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide]
分子名称: 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
著者Han, S, Caspers, N.L.
登録日2013-08-02
公開日2014-04-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4CM3
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BU of 4cm3 by Molmil
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor
分子名称: (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, ACETATE ION, ...
著者Barrack, K.L, Hunter, W.N.
登録日2014-01-15
公開日2015-01-21
最終更新日2017-07-05
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
J.Med.Chem., 57, 2014
3NLO
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BU of 3nlo by Molmil
Structure of neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-{{(3'S,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine
分子名称: 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ...
著者Li, H, Delker, S.L, Poulos, T.L.
登録日2010-06-21
公開日2010-11-03
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
4LY9
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Human GKRP complexed to AMG-1694 [(2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol] and sorbitol-6-phosphate
分子名称: (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
著者Jordan, S.R.
登録日2013-07-30
公開日2013-11-20
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Antidiabetic effects of glucokinase regulatory protein small-molecule disruptors.
Nature, 504, 2013
4CPK
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Crystal structure of PBP2a double clinical mutant N146K-E150K from MRSA
分子名称: CADMIUM ION, CHLORIDE ION, Penicillin binding protein 2 prime, ...
著者Otero, L.H, Rojas-Altuve, A, Hermoso, J.A.
登録日2014-02-07
公開日2014-09-10
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Disruption of Allosteric Response as an Unprecedented Mechanism of Resistance to Antibiotics.
J.Am.Chem.Soc., 136, 2014
4CRT
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BU of 4crt by Molmil
Crystal structure of human monoamine oxidase B in complex with the multi-target inhibitor ASS234
分子名称: (E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine, AMINE OXIDASE [FLAVIN-CONTAINING] B, FLAVIN-ADENINE DINUCLEOTIDE
著者Esteban, G, Allan, J, Samadi, A, Mattevi, A, Unzeta, M, Marco-Contelles, J, Binda, C, Ramsay, R.R.
登録日2014-02-28
公開日2014-04-02
最終更新日2014-05-07
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Kinetic and Structural Analysis of the Irreversible Inhibition of Human Monoamine Oxidases by Ass234, a Multi-Target Compound Designed for Use in Alzheimer'S Disease.
Biochim.Biophys.Acta, 1844, 2014
4CTC
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Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17- dihydro-1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecin-15(10H)-one
分子名称: (10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, ALK TYROSINE KINASE RECEPTOR
著者McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E.
登録日2014-03-12
公開日2014-05-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014

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