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4QBN
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BU of 4qbn by Molmil
VRR_NUC domain
Descriptor: Nuclease, SULFATE ION
Authors:Smerdon, S.J, Pennell, S, Li, J.
Deposit date:2014-05-08
Release date:2014-09-10
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:FAN1 activity on asymmetric repair intermediates is mediated by an atypical monomeric virus-type replication-repair nuclease domain.
Cell Rep, 8, 2014
8JJO
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BU of 8jjo by Molmil
Cryo-EM structure of the beta2AR-mBRIL/1b3 Fab/Glue complex with an antagonist
Descriptor: (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol, Beta-2 adrenergic receptor,Beta-2 adrenergic receptor,Soluble cytochrome b562
Authors:He, B.B, Zhong, Y.X, Guo, Q, Tao, Y.Y.
Deposit date:2023-05-31
Release date:2023-09-06
Last modified:2024-01-03
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:A method for structure determination of GPCRs in various states.
Nat.Chem.Biol., 20, 2024
4PX3
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BU of 4px3 by Molmil
Human GKRP bound to AMG-3295 and Sorbitol-6-phosphate
Descriptor: D-SORBITOL-6-PHOSPHATE, GLYCEROL, Glucokinase regulatory protein, ...
Authors:Jordan, S.R, Chmait, S.
Deposit date:2014-03-21
Release date:2015-05-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding
To be Published
4Q4X
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BU of 4q4x by Molmil
Crystal structure of Coxsackievirus A24v soaked with 6'-Sialyllactose (6SL)
Descriptor: CALCIUM ION, CHLORIDE ION, Coxsackievirus capsid protein VP1, ...
Authors:Zocher, G, Stehle, T.
Deposit date:2014-04-15
Release date:2014-11-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:A sialic Acid binding site in a human picornavirus.
Plos Pathog., 10, 2014
4Q6R
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BU of 4q6r by Molmil
Crystal structure of human sphingosine-1-phosphate lyase in complex with inhibitor 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
Descriptor: 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile, GLYCEROL, PHOSPHATE ION, ...
Authors:Srinivas, H.
Deposit date:2014-04-23
Release date:2014-05-21
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Orally Active 7-Substituted (4-Benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]nicotinonitriles as Active-Site Inhibitors of Sphingosine 1-Phosphate Lyase for the Treatment of Multiple Sclerosis.
J.Med.Chem., 57, 2014
4QEW
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BU of 4qew by Molmil
Crystal structure of BRD2(BD2) mutant with ligand ET bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]BUTANOATE)
Descriptor: Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ...
Authors:Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A.
Deposit date:2014-05-19
Release date:2014-10-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Science, 346, 2014
4Q4Y
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BU of 4q4y by Molmil
Crystal structure of Coxsackievirus A24v soaked with Disialyllacto-N-tetraose (DSLNT)
Descriptor: CALCIUM ION, CHLORIDE ION, Coxsackievirus capsid protein VP1, ...
Authors:Zocher, G, Stehle, T.
Deposit date:2014-04-15
Release date:2014-11-05
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:A sialic Acid binding site in a human picornavirus.
Plos Pathog., 10, 2014
4QO4
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BU of 4qo4 by Molmil
co-crystal structure of MDM2 (17-111) with compound 16, {(3R,5R,6S)-5-(3-CHLOROPHENYL)-6-(4-CHLOROPHENYL)-1-[(1S)-1-(6-CYCLOPROPYLPYRIDIN-2-YL)PROPYL]-3-METHYL-2-OXOPIPERIDIN-3-YL}ACETIC ACID
Descriptor: E3 ubiquitin-protein ligase Mdm2, {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
Authors:Huang, X.
Deposit date:2014-06-19
Release date:2014-07-16
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of Potent and Simplified Piperidinone-Based Inhibitors of the MDM2-p53 Interaction.
ACS Med Chem Lett, 5, 2014
4QEV
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BU of 4qev by Molmil
Crystal structure of BRD2(BD2) mutant with ligand ME bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]PROPANOATE)
Descriptor: Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ...
Authors:Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A.
Deposit date:2014-05-19
Release date:2014-10-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Science, 346, 2014
4QKW
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BU of 4qkw by Molmil
Crystal structure of the zebrafish cavin4a HR1 domain
Descriptor: CHLORIDE ION, Muscle-related coiled-coil protein
Authors:Kovtun, O, Tillu, V, Parton, R.G, Collins, B.M.
Deposit date:2014-06-10
Release date:2015-03-18
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural insights into the organization of the cavin membrane coat complex
Dev.Cell, 31, 2014
4QBO
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BU of 4qbo by Molmil
VRR_NUC domain
Descriptor: MAGNESIUM ION, Nuclease
Authors:Smerdon, S.J, Pennell, S, Li, J.
Deposit date:2014-05-08
Release date:2014-09-10
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:FAN1 activity on asymmetric repair intermediates is mediated by an atypical monomeric virus-type replication-repair nuclease domain.
Cell Rep, 8, 2014
4QCI
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BU of 4qci by Molmil
PDGF-B blocking antibody bound to PDGF-BB
Descriptor: Platelet-derived growth factor subunit B, anti-PDGF-BB antibody - Light Chain, anti-PDGF-BB antibody - Heavy chain
Authors:Kuai, J, Mosyak, L, Tam, M, LaVallie, E, Pullen, N, Carven, G.
Deposit date:2014-05-12
Release date:2015-03-11
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Characterization of Binding Mode of Action of a Blocking Anti-Platelet-Derived Growth Factor (PDGF)-B Monoclonal Antibody, MOR8457, Reveals Conformational Flexibility and Avidity Needed for PDGF-BB To Bind PDGF Receptor-beta.
Biochemistry, 54, 2015
4QVX
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BU of 4qvx by Molmil
Discovery of a Potent and Selective BCL-XL Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo
Descriptor: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid, Bcl-2-like protein 1
Authors:Park, C.H.
Deposit date:2014-07-16
Release date:2015-07-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of a Potent and Selective BCL-XL Inhibitor with in Vivo Activity.
ACS MED.CHEM.LETT., 5, 2014
4R6A
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BU of 4r6a by Molmil
Crystal structure of human TLR8 in complex with Hybrid-2
Descriptor: 1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ...
Authors:Tanji, H, Ohto, U, Shimizu, T.
Deposit date:2014-08-22
Release date:2015-08-26
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Hybrid-2: AnImidazoquinoline Dual Toll-like receptor 7/8 Agonist that Potently Activates Cytokine Production by Human Newborn and Adult Leukocytes
To be Published
4R7H
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BU of 4r7h by Molmil
Crystal structure of FMS KINASE domain with a small molecular inhibitor, PLX3397
Descriptor: 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine, Macrophage colony-stimulating factor 1 receptor
Authors:Zhang, Y, Zhang, K, Zhang, C.
Deposit date:2014-08-27
Release date:2015-08-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.8001 Å)
Cite:Structure-Guided Blockade of CSF1R Kinase in Tenosynovial Giant-Cell Tumor.
N Engl J Med, 373, 2015
4YTN
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BU of 4ytn by Molmil
Crystal structure of Mitochondrial rhodoquinol-fumarate reductase from Ascaris suum with N-[3-(pentafluorophenoxy)phenyl]-2-(trifluoromethyl)benzamide
Descriptor: Cytochrome b-large subunit, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ...
Authors:Harada, S, Shiba, T, Sato, D, Yamamoto, A, Nagahama, M, Yone, A, Inaoka, D.K, Sakamoto, K, Inoue, M, Honma, T, Kita, K.
Deposit date:2015-03-18
Release date:2015-08-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3 Å)
Cite:New Insights into the Design of Inhibitors Targeted for Parasitic Anaerobic Energy Metabolism
To Be Published
4R7I
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BU of 4r7i by Molmil
Crystal structure of FMS kinase domain with a small molecular inhibitor, GLEEVEC
Descriptor: 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Macrophage colony-stimulating factor 1 receptor
Authors:Zhang, Y, Zhang, C.
Deposit date:2014-08-27
Release date:2015-08-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structure-Guided Blockade of CSF1R Kinase in Tenosynovial Giant-Cell Tumor.
N Engl J Med, 373, 2015
4R8U
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BU of 4r8u by Molmil
S-SAD structure of DINB-DNA Complex
Descriptor: 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine, DNA, DNA polymerase IV, ...
Authors:Kottur, J, Nair, D.T, Weinert, T, Oligeric, V, Wang, M.
Deposit date:2014-09-03
Release date:2015-01-14
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Fast native-SAD phasing for routine macromolecular structure determination
Nat.Methods, 12, 2015
4R8T
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BU of 4r8t by Molmil
Structure of JEV protease
Descriptor: CHLORIDE ION, NS3, Serine protease subunit NS2B
Authors:Nair, D.T, Weinert, T, Wang, M, Olieric, V.
Deposit date:2014-09-03
Release date:2014-12-24
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.133 Å)
Cite:Fast native-SAD phasing for routine macromolecular structure determination.
Nat.Methods, 12, 2015
5FLK
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BU of 5flk by Molmil
Structure of haloalkane dehalogenase variant DhaA101
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DHAA101, DI(HYDROXYETHYL)ETHER
Authors:Chaloupkova, R, Waterman, J, Damborsky, J.
Deposit date:2015-10-26
Release date:2017-03-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Evolutionary Analysis is a Powerful Complement to Energy Calculations Allowing Entropy-Driven Stabilization
To be Published
4R5N
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BU of 4r5n by Molmil
8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors
Descriptor: (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION
Authors:Vigers, G.P.A, Smith, D.
Deposit date:2014-08-21
Release date:2014-12-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
4RHF
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BU of 4rhf by Molmil
Crystal structure of UbiX mutant V47S from Colwellia psychrerythraea 34H
Descriptor: 3-octaprenyl-4-hydroxybenzoate carboxy-lyase, SULFATE ION
Authors:Do, H, Kim, S.J, Lee, C.W, Kim, H.-W, Park, H.H, Kim, H.M, Park, H, Park, H.J, Lee, J.H.
Deposit date:2014-10-02
Release date:2015-02-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.764 Å)
Cite:Crystal structure of UbiX, an aromatic acid decarboxylase from the psychrophilic bacterium Colwellia psychrerythraea that undergoes FMN-induced conformational changes.
Sci Rep, 5, 2015
4RHE
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BU of 4rhe by Molmil
Crystal structure of UbiX, an aromatic acid decarboxylase from the Colwellia psychrerythraea 34H
Descriptor: 3-octaprenyl-4-hydroxybenzoate carboxy-lyase, FLAVIN MONONUCLEOTIDE, SULFATE ION
Authors:Do, H, Kim, S.J, Lee, C.W, Kim, H.-W, Park, H.H, Kim, H.M, Park, H, Park, H.J, Lee, J.H.
Deposit date:2014-10-02
Release date:2015-02-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.003 Å)
Cite:Crystal structure of UbiX, an aromatic acid decarboxylase from the psychrophilic bacterium Colwellia psychrerythraea that undergoes FMN-induced conformational changes.
Sci Rep, 5, 2015
4RYD
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BU of 4ryd by Molmil
X-ray structure of human furin in complex with the competitive inhibitor para-guanidinomethyl-Phac-R-Tle-R-Amba
Descriptor: CALCIUM ION, FORMIC ACID, Furin, ...
Authors:Dahms, S.O, Than, M.E.
Deposit date:2014-12-15
Release date:2015-05-27
Last modified:2024-07-10
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Novel Furin Inhibitors with Potent Anti-infectious Activity.
Chemmedchem, 10, 2015
4TOT
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BU of 4tot by Molmil
Crystal structure of rat cyclophilin D in complex with a potent nonimmunosuppressive inhibitor
Descriptor: HEXAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ...
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2014-06-06
Release date:2014-11-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Potent nonimmunosuppressive cyclophilin inhibitors with improved pharmaceutical properties and decreased transporter inhibition.
J.Med.Chem., 57, 2014

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数据于2024-07-17公开中

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