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7N41
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BU of 7n41 by Molmil
Crystal structure of TagA with UDP-ManNAc
Descriptor: (2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name), N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase
Authors:Martinez, O.E, Cascio, D, Clubb, R.T.
Deposit date:2021-06-03
Release date:2021-12-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA.
J.Biol.Chem., 298, 2021
5N6U
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BU of 5n6u by Molmil
Crystal structure of Beta-D-Mannosidase from Dictyoglomus thermophilum.
Descriptor: Beta-mannosidase, beta-D-mannopyranose
Authors:Richet, N, Lafite, P.
Deposit date:2017-02-16
Release date:2017-04-12
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (3.08 Å)
Cite:Is the acid/base catalytic residue mutation in beta-d-mannosidase DtMan from Dictyoglomus thermophilum sufficient enough to provide thioglycoligase activity?
Biochimie, 137, 2017
5K8B
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BU of 5k8b by Molmil
X-ray structure of KdnA, 8-amino-3,8-dideoxy-alpha-D-manno-octulosonate transaminase, from Shewanella oneidensis in the presence of the external aldimine with PLP and glutamate
Descriptor: 8-amino-3,8-dideoxy-alpha-D-manno-octulosonate transaminase, CHLORIDE ION, N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-D-GLUTAMIC ACID, ...
Authors:Holden, H.M, Thoden, J.B, Zachman-Brockmeyer, T.R.
Deposit date:2016-05-28
Release date:2016-06-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structures of KdnB and KdnA from Shewanella oneidensis: Key Enzymes in the Formation of 8-Amino-3,8-Dideoxy-d-Manno-Octulosonic Acid.
Biochemistry, 55, 2016
1AXL
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BU of 1axl by Molmil
SOLUTION CONFORMATION OF THE (-)-TRANS-ANTI-[BP]DG ADDUCT OPPOSITE A DELETION SITE IN DNA DUPLEX D(CCATC-[BP]G-CTACC)D(GGTAG--GATGG), NMR, 6 STRUCTURES
Descriptor: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, DNA DUPLEX D(CCATC-[BP]G-CTACC)D(GGTAG--GATGG)
Authors:Feng, B, Gorin, A.A, Kolbanovskiy, A, Hingerty, B.E, Geacintov, N.E, Broyde, S, Patel, D.J.
Deposit date:1997-10-16
Release date:1998-07-01
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Solution conformation of the (-)-trans-anti-[BP]dG adduct opposite a deletion site in a DNA duplex: intercalation of the covalently attached benzo[a]pyrene into the helix with base displacement of the modified deoxyguanosine into the minor groove.
Biochemistry, 36, 1997
6C0N
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BU of 6c0n by Molmil
Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 25a
Descriptor: 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ...
Authors:Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A.
Deposit date:2018-01-01
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
2VVS
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BU of 2vvs by Molmil
BtGH84 structure in complex with PUGNAc
Descriptor: O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, O-GLCNACASE BT_4395
Authors:Macauley, M.S, Bubb, A, Martinez-Fleites, C, Davies, G.J, Vocadlo, D.J.
Deposit date:2008-06-11
Release date:2008-09-30
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Elevation of Global O-Glcnac Levels in 3T3-L1 Adipocytes by Selective Inhibition of O-Glcnacase Does not Induce Insulin Resistance
J.Biol.Chem., 283, 2008
6BOW
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BU of 6bow by Molmil
Human APE1 substrate complex with an T/T mismatch adjacent the THF
Descriptor: 21-mer DNA, DNA-(apurinic or apyrimidinic site) lyase
Authors:Freudenthal, B.D, Whitaker, A.M, Fairlamb, M.S.
Deposit date:2017-11-20
Release date:2018-08-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Apurinic/apyrimidinic (AP) endonuclease 1 processing of AP sites with 5' mismatches.
Acta Crystallogr D Struct Biol, 74, 2018
6E1T
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BU of 6e1t by Molmil
Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound 1: 2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine, MAGNESIUM ION, ...
Authors:Numata, T, Connelly, C.M, Schneekloth, J.S, Ferre-D'Amare, A.R.
Deposit date:2018-07-10
Release date:2019-04-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Synthetic ligands for PreQ1riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure.
Nat Commun, 10, 2019
6E1U
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BU of 6e1u by Molmil
Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound 2: 2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine
Descriptor: 2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine, MAGNESIUM ION, RNA (33-MER)
Authors:Numata, T, Connelly, C.M, Schneekloth, J.S, Ferre-D'Amare, A.R.
Deposit date:2018-07-10
Release date:2019-04-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Synthetic ligands for PreQ1riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure.
Nat Commun, 10, 2019
6C0P
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BU of 6c0p by Molmil
Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a
Descriptor: 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ...
Authors:Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A.
Deposit date:2018-01-01
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
6C0J
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BU of 6c0j by Molmil
Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor K-5a2
Descriptor: 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ...
Authors:Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A.
Deposit date:2018-01-01
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
6C0L
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BU of 6c0l by Molmil
Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2
Descriptor: 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ...
Authors:Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A.
Deposit date:2018-01-01
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
6C0R
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BU of 6c0r by Molmil
Crystal structure of HIV-1 K103N/Y181C mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a
Descriptor: 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ...
Authors:Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A.
Deposit date:2018-01-02
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.049 Å)
Cite:Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
6RQU
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BU of 6rqu by Molmil
X-ray crystal structure of H/D exchanged (H/D) small monoclinic unit cell CA IX SV.
Descriptor: ACETATE ION, Carbonic anhydrase 9, ZINC ION
Authors:Fisher, Z, Koruza, K.
Deposit date:2019-05-16
Release date:2019-10-16
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.393 Å)
Cite:Structural comparison of protiated, H/D-exchanged and deuterated human carbonic anhydrase IX.
Acta Crystallogr D Struct Biol, 75, 2019
5OTI
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BU of 5oti by Molmil
The crystal structure of CK2alpha in complex with compound 27
Descriptor: ACETATE ION, Casein kinase II subunit alpha, ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{H}-benzimidazol-2-yl)ethanamine
Authors:Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
Deposit date:2017-08-22
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
5L0Q
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BU of 5l0q by Molmil
Crystal structure of the complex between ADAM10 D+C domain and a conformation specific mAb 8C7.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Disintegrin and metalloproteinase domain-containing protein 10, MAGNESIUM ION, ...
Authors:Xu, K, Saha, N, Nikolov, D.B.
Deposit date:2016-07-28
Release date:2016-11-09
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.759 Å)
Cite:An activated form of ADAM10 is tumor selective and regulates cancer stem-like cells and tumor growth.
J.Exp.Med., 213, 2016
5OTS
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BU of 5ots by Molmil
The crystal structure of CK2alpha in complex with an analogue of compound 22
Descriptor: 2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium, Casein kinase II subunit alpha
Authors:Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
Deposit date:2017-08-22
Release date:2018-09-05
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
5OTY
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BU of 5oty by Molmil
The crystal structure of CK2alpha in complex with CAM4712
Descriptor: 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine, ACETATE ION, Casein kinase II subunit alpha, ...
Authors:Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
Deposit date:2017-08-22
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
5ORH
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BU of 5orh by Molmil
The crystal structure of CK2alpha in complex with compound 2
Descriptor: ACETATE ION, Casein kinase II subunit alpha, [3-chloranyl-4-(2-methylphenyl)phenyl]methanamine
Authors:Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
Deposit date:2017-08-16
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
3O4T
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BU of 3o4t by Molmil
Crystal Structure of HePTP with an Open WPD Loop and Partially Depleted Active Site
Descriptor: D(-)-TARTARIC ACID, GLYCEROL, SULFATE ION, ...
Authors:Critton, D.A, Page, R.
Deposit date:2010-07-27
Release date:2010-11-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Visualizing active-site dynamics in single crystals of HePTP: opening of the WPD loop involves coordinated movement of the E loop.
J.Mol.Biol., 405, 2011
5OYF
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BU of 5oyf by Molmil
The crystal structure of CK2alpha in complex with compound 31
Descriptor: 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine, ACETATE ION, Casein kinase II subunit alpha
Authors:Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
Deposit date:2017-09-08
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
6ZE4
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BU of 6ze4 by Molmil
FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, ...
Authors:Svecova, L, Skalova, T, Kolenko, P, Koval, T, Oestergaard, L.H, Dohnalek, J.
Deposit date:2020-06-16
Release date:2021-05-26
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystallographic fragment screening-based study of a novel FAD-dependent oxidoreductase from Chaetomium thermophilum.
Acta Crystallogr D Struct Biol, 77, 2021
5OQU
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BU of 5oqu by Molmil
The crystal structure of CK2alpha in complex with compound 5
Descriptor: ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ...
Authors:Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
Deposit date:2017-08-14
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.324 Å)
Cite:Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
5OUE
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BU of 5oue by Molmil
The crystal structure of CK2alpha in complex with compound 20
Descriptor: (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-imidazol-4-yl)ethyl]azanium, 3-methyl-5-oxidanyl-benzoic acid, ACETATE ION, ...
Authors:Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
Deposit date:2017-08-23
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
5ORJ
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BU of 5orj by Molmil
The crystal structure of CK2alpha in complex with compound 3
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, INOSITOL HEXAKISPHOSPHATE, ...
Authors:Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
Deposit date:2017-08-16
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018

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