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1Q20
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BU of 1q20 by Molmil
Crystal Structure of human cholesterol sulfotransferase (SULT2B1b) in the presence of PAP and pregnenolone
Descriptor: (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE, ADENOSINE-3'-5'-DIPHOSPHATE, SODIUM ION, ...
Authors:Lee, K.A, Fuda, H, Lee, Y.C, Negishi, M, Strott, C.A, Pedersen, L.C.
Deposit date:2003-07-23
Release date:2003-11-11
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of human cholesterol sulfotransferase (SULT2B1b) in the presence of pregnenolone and 3'-phosphoadenosine 5'-phosphate. Rationale for specificity differences between prototypical SULT2A1 and the SULT2BG1 isoforms.
J.Biol.Chem., 278, 2003
1QF7
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BU of 1qf7 by Molmil
STRUCTURE OF THE MUTANT HIS392GLN OF CATALASE HPII FROM E. COLI
Descriptor: PROTEIN (CATALASE HPII), PROTOPORPHYRIN IX CONTAINING FE
Authors:Mate, M.J, Loewen, P.C, Fita, I.
Deposit date:1999-03-26
Release date:1999-04-26
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Mutants that alter the covalent structure of catalase hydroperoxidase II from Escherichia coli.
J.Biol.Chem., 274, 1999
1QLU
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BU of 1qlu by Molmil
STRUCTURE OF THE H422A MUTANT VANILLYL-ALCOHOL OXIDASE IN COMPLEX WITH ISOEUGENOL
Descriptor: 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol, FLAVIN-ADENINE DINUCLEOTIDE, VANILLYL-ALCOHOL OXIDASE
Authors:Mattevi, A.
Deposit date:1999-09-16
Release date:1999-09-20
Last modified:2023-01-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Covalent Flavinylation is Essential for Efficient Redox Catalysis in Vanillyl-Alcohol Oxidase
J.Biol.Chem., 274, 1999
3D90
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BU of 3d90 by Molmil
Crystal structure of the human progesterone receptor ligand-binding domain bound to levonorgestrel
Descriptor: 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE, Progesterone receptor
Authors:Petit-Topin, I, Turque, N, Ulman, A, Gainer, E, Rafestin-Oblin, M.E, Fagart, J.
Deposit date:2008-05-26
Release date:2009-05-26
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Met909 plays a key role in the activation of the progesterone receptor and also in the high potency of 13-ethyl progestins
Mol.Pharmacol., 75, 2009
7O70
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BU of 7o70 by Molmil
KRasG12C ligand complex
Descriptor: 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2, CALCIUM ION, GTPase KRas, ...
Authors:Phillips, C.
Deposit date:2021-04-12
Release date:2022-04-20
Last modified:2022-05-25
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
7O83
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KRasG12C ligand complex
Descriptor: 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Phillips, C, Breed, J.
Deposit date:2021-04-14
Release date:2022-04-20
Last modified:2022-05-25
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
7OMF
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BU of 7omf by Molmil
Structure of a minimal SF3B core in complex with sudemycin D6 (form I)
Descriptor: PHD finger-like domain-containing protein 5A, Splicing factor 3B subunit 1, Splicing factor 3B subunit 3, ...
Authors:Cretu, C, Pena, V.
Deposit date:2021-05-21
Release date:2021-08-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis of intron selection by U2 snRNP in the presence of covalent inhibitors.
Nat Commun, 12, 2021
3E2M
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BU of 3e2m by Molmil
LFA-1 I domain bound to inhibitors
Descriptor: Integrin alpha-L, cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid
Authors:Silvian, L.F.
Deposit date:2008-08-05
Release date:2008-08-19
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
7OM5
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BU of 7om5 by Molmil
Anti-EGFR nanobody EgB4
Descriptor: GLYCEROL, Nanobody EgB4, ZINC ION
Authors:Zeronian, M.R, Janssen, B.J.C.
Deposit date:2021-05-21
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Structural insights into the non-inhibitory mechanism of the anti-EGFR EgB4 nanobody.
Bmc Mol Cell Biol, 23, 2022
7OM4
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Nanobody EgB4 bound to the full extracellular EGFR-EGF complex
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Epidermal growth factor, Epidermal growth factor receptor, ...
Authors:Zeronian, M.R, Janssen, B.J.C.
Deposit date:2021-05-21
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (6.05 Å)
Cite:Structural insights into the non-inhibitory mechanism of the anti-EGFR EgB4 nanobody.
Bmc Mol Cell Biol, 23, 2022
7OVO
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BU of 7ovo by Molmil
Heterodimeric murine tRNA-guanine transglycosylase in complex with queuine
Descriptor: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase accessory subunit 2, ...
Authors:Sebastiani, M, Heine, A, Reuter, K.
Deposit date:2021-06-15
Release date:2022-06-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase.
Acs Chem.Biol., 17, 2022
7OWZ
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BU of 7owz by Molmil
Heterodimeric murine tRNA-guanine transglycosylase in complex with queuine and in the presence of Anderson-Evans type (TEW) and Strandberg type polyoxometalate (POM)
Descriptor: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, 6-tungstotellurate(VI), Queuine tRNA-ribosyltransferase accessory subunit 2, ...
Authors:Sebastiani, M, Heine, A, Reuter, K.
Deposit date:2021-06-21
Release date:2022-07-13
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase.
Acs Chem.Biol., 17, 2022
7PNK
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BU of 7pnk by Molmil
Unstacked compact Dunaliella PSII
Descriptor: (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ...
Authors:Caspy, I, Fadeeva, M, Mazor, Y, Nelson, N.
Deposit date:2021-09-07
Release date:2022-08-17
Last modified:2023-03-01
Method:ELECTRON MICROSCOPY (3.61 Å)
Cite:Structure of Dunaliella Photosystem II reveals conformational flexibility of stacked and unstacked supercomplexes.
Elife, 12, 2023
3DPF
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BU of 3dpf by Molmil
Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor
Descriptor: ACETOHYDROXAMIC ACID, CALCIUM ION, N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide, ...
Authors:Pochetti, G, Montanari, R, Mazza, F.
Deposit date:2008-07-08
Release date:2009-03-03
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8)
J.Med.Chem., 52, 2009
3F6E
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BU of 3f6e by Molmil
Crystal structure of benzoylformate decarboxylase in complex with the pyridyl inhibitor 3-PKB
Descriptor: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium, Benzoylformate decarboxylase, MAGNESIUM ION
Authors:Brandt, G.S, McLeish, M.J, Kenyon, G.L, Petsko, G.A, Ringe, D, Jordan, F.
Deposit date:2008-11-05
Release date:2008-12-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Detection and time course of formation of major thiamin diphosphate-bound covalent intermediates derived from a chromophoric substrate analogue on benzoylformate decarboxylase.
Biochemistry, 48, 2009
3CXC
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The structure of an enhanced oxazolidinone inhibitor bound to the 50S ribosomal subunit of H. marismortui
Descriptor: (3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4-methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)propanamide, 23S RIBOSOMAL RNA, 5'-R(*CP*CP*A)-3', ...
Authors:Ippolito, J.A, Wang, D, Kanyo, Z.F, Duffy, E.M.
Deposit date:2008-04-24
Release date:2009-04-28
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3 Å)
Cite:Design at the atomic level: design of biaryloxazolidinones as potent orally active antibiotics.
Bioorg.Med.Chem.Lett., 18, 2008
3F6B
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BU of 3f6b by Molmil
Crystal structure of benzoylformate decarboxylase in complex with the pyridyl inhibitor PAA
Descriptor: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium, Benzoylformate decarboxylase, MAGNESIUM ION
Authors:Brandt, G.S, McLeish, M.J, Kenyon, G.L, Petsko, G.A, Ringe, D, Jordan, F.
Deposit date:2008-11-05
Release date:2008-12-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Detection and time course of formation of major thiamin diphosphate-bound covalent intermediates derived from a chromophoric substrate analogue on benzoylformate decarboxylase.
Biochemistry, 48, 2009
3FKT
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BU of 3fkt by Molmil
Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor
Descriptor: Beta-secretase 1, N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide
Authors:Munshi, S.
Deposit date:2008-12-17
Release date:2009-01-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and X-ray Crystallographic Analysis of a Iminohydantoin Inhibitor of beta-Secretase
J.Med.Chem., 51, 2008
3FMR
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BU of 3fmr by Molmil
Crystal structure of an Encephalitozoon cuniculi methionine aminopeptidase type 2 with angiogenesis inhibitor TNP470 bound
Descriptor: (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate, FE (III) ION, Methionine aminopeptidase 2, ...
Authors:Alvarado, J.J, Russell, M, Zhang, A, Adams, J, Toro, R, Burley, S.K, Weiss, L.M, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2008-12-22
Release date:2009-01-13
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Structure of a microsporidian methionine aminopeptidase type 2 complexed with fumagillin and TNP-470.
Mol.Biochem.Parasitol., 168, 2009
3FO9
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BU of 3fo9 by Molmil
Crystal structure of aldolase antibody 33F12 Fab' in complex with hapten 1,3-diketone
Descriptor: 5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid, Immunoglobulin IGG2A - heavy chain, Immunoglobulin IGG2A - light chain
Authors:Zhu, X, Wilson, I.A.
Deposit date:2008-12-29
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Direct observation of an enamine intermediate in amine catalysis
J.Am.Chem.Soc., 131, 2009
3FP0
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BU of 3fp0 by Molmil
Structural and Functional Characterization of TRI3 Trichothecene 15-O-acetyltransferase from Fusarium sporotrichioides
Descriptor: (3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate, 15-O-acetyltransferase, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Garvey, G.S, Rayment, I, McCormick, S.P, Alexander, N.J.
Deposit date:2009-01-02
Release date:2009-10-13
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and functional characterization of TRI3 trichothecene 15-O-acetyltransferase from Fusarium sporotrichioides
Protein Sci., 18, 2009
3DR1
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BU of 3dr1 by Molmil
Side-chain fluorine atoms of non-steroidal vitamin D3 analogs stabilize helix 12 of vitamin D receptor
Descriptor: (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol, MAGNESIUM ION, SRC-1 (LXXLL motif) from Nuclear receptor coactivator 1, ...
Authors:Sato, Y, Rochel, N, Moras, D.
Deposit date:2008-07-10
Release date:2009-06-16
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Superagonistic fluorinated vitamin D3 analogs stabilize helix 12 of the vitamin D receptor.
Chem.Biol., 15, 2008
3FRZ
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BU of 3frz by Molmil
Crystal Structure of HCV NS5B RNA polymerase in complex with PF868554
Descriptor: (6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one, BETA-MERCAPTOETHANOL, N-[(benzyloxy)carbonyl]-L-alpha-glutamyl-N-[(1S)-4-oxo-4-phenyl-1-propylbut-2-en-1-yl]-L-phenylalaninamide, ...
Authors:Parge, H.E.
Deposit date:2009-01-08
Release date:2009-03-10
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Discovery of (R)-6-cyclopentyl-6-(2-(2,6-diethylpyridin-4-yl)ethyl)-3-((5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl)-4-hydroxy-5,6-dihydropyran-2-one (PF-00868554) as a potent and orally available hepatitis C virus polymerase inhibitor.
J.Med.Chem., 52, 2009
3EGW
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BU of 3egw by Molmil
The crystal structure of the NarGHI mutant NarH - C16A
Descriptor: (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, ...
Authors:Bertero, M.G, Rothery, R.A, Weiner, J.H, Strynadka, N.C.J.
Deposit date:2008-09-11
Release date:2010-03-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:When width is more important than height: Barriers to electron transfer in E.coli nitrate reductase
To be Published
3G2Z
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CTX-M-9 class A beta-lactamase complexed with compound 2 (GZ2)
Descriptor: 3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE
Authors:Chen, Y, Shoichet, B.K.
Deposit date:2009-02-01
Release date:2009-03-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009

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