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7Z88
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BU of 7z88 by Molmil
DNA-PK in the intermediate state
Descriptor: (~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol, DNA (26-MER), DNA-dependent protein kinase catalytic subunit, ...
Authors:Liang, S, Blundell, T.L.
Deposit date:2022-03-16
Release date:2023-01-18
Last modified:2023-03-01
Method:ELECTRON MICROSCOPY (3.33 Å)
Cite:Human DNA-dependent protein kinase activation mechanism.
Nat.Struct.Mol.Biol., 30, 2023
7Z87
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BU of 7z87 by Molmil
DNA-PK in the active state
Descriptor: (~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol, DNA (26-MER), DNA-dependent protein kinase catalytic subunit, ...
Authors:Liang, S, Blundell, T.L.
Deposit date:2022-03-16
Release date:2023-01-18
Last modified:2023-03-01
Method:ELECTRON MICROSCOPY (2.91 Å)
Cite:Human DNA-dependent protein kinase activation mechanism.
Nat.Struct.Mol.Biol., 30, 2023
7OTV
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BU of 7otv by Molmil
DNA-PKcs in complex with wortmannin
Descriptor: (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4, 3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE, DNA-dependent protein kinase catalytic subunit,DNA-dependent protein kinase catalytic subunit,DNA-PKcs
Authors:Liang, S, Thomas, S.E, Blundell, T.L.
Deposit date:2021-06-10
Release date:2022-01-12
Last modified:2022-02-09
Method:ELECTRON MICROSCOPY (3.24 Å)
Cite:Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
7OTW
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BU of 7otw by Molmil
DNA-PKcs in complex with AZD7648
Descriptor: 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one, DNA-dependent protein kinase catalytic subunit,DNA-PKcs
Authors:Liang, S, Thomas, S.E, Blundell, T.L.
Deposit date:2021-06-10
Release date:2022-01-12
Last modified:2022-02-09
Method:ELECTRON MICROSCOPY (2.99 Å)
Cite:Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
7OTM
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BU of 7otm by Molmil
Cryo-EM structure of DNA-PKcs in complex with NU7441
Descriptor: 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one, DNA-dependent protein kinase catalytic subunit,DNA-PKcs
Authors:Liang, S, Thomas, S.E, Blundell, T.L.
Deposit date:2021-06-10
Release date:2022-01-12
Last modified:2022-02-09
Method:ELECTRON MICROSCOPY (3.33 Å)
Cite:Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
7OTY
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BU of 7oty by Molmil
DNA-PKcs in complex with M3814
Descriptor: (~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol, DNA-dependent protein kinase catalytic subunit,DNA-PKcs
Authors:Liang, S, Thomas, S.E, Blundell, T.L.
Deposit date:2021-06-10
Release date:2022-01-12
Last modified:2022-10-05
Method:ELECTRON MICROSCOPY (2.96 Å)
Cite:Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
7OTP
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BU of 7otp by Molmil
DNA-PKcs in complex with ATPgammaS-Mg
Descriptor: DNA-dependent protein kinase catalytic subunit,DNA-PKcs, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
Authors:Liang, S, Thomas, S.E, Blundell, T.L.
Deposit date:2021-06-10
Release date:2022-01-12
Last modified:2022-02-09
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
5ARK
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BU of 5ark by Molmil
crystal structure of porcine RNase 4 in complex with dUMP
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, PHOSPHATE ION, RIBONUCLEASE 4
Authors:Liang, S, Acharya, K.R.
Deposit date:2015-09-25
Release date:2016-01-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Structural Basis of Substrate Specificity in Porcine Rnase 4.
FEBS J., 283, 2016
5ARJ
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BU of 5arj by Molmil
crystal structure of porcine RNase 4 D80A mutant
Descriptor: RIBONUCLEASE 4
Authors:Liang, S, Acharya, K.R.
Deposit date:2015-09-25
Release date:2016-01-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural Basis of Substrate Specificity in Porcine Rnase 4.
FEBS J., 283, 2016
5ARL
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BU of 5arl by Molmil
crystal structure of porcine RNase 4 D80A mutant in complex with dCMP
Descriptor: 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, RIBONUCLEASE 4
Authors:Liang, S, Acharya, K.R.
Deposit date:2015-09-25
Release date:2016-01-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Structural Basis of Substrate Specificity in Porcine Rnase 4.
FEBS J., 283, 2016
5AR6
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BU of 5ar6 by Molmil
crystal structure of porcine RNase 4
Descriptor: 1,2-ETHANEDIOL, RIBONUCLEASE 4
Authors:Liang, S, Acharya, K.R.
Deposit date:2015-09-24
Release date:2016-01-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Structural Basis of Substrate Specificity in Porcine Rnase 4.
FEBS J., 283, 2016
7RSZ
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BU of 7rsz by Molmil
HIV-1 gp120 complex with CJF-II-204
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 gp120 Clade C1086, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3R)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide, ...
Authors:Liang, S, Hendrickson, W.A.
Deposit date:2021-08-12
Release date:2022-06-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Identification of gp120 Residue His105 as a Novel Target for HIV-1 Neutralization by Small-Molecule CD4-Mimics.
Acs Med.Chem.Lett., 12, 2021
7RSX
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BU of 7rsx by Molmil
HIV-1 gp120 complex with CJF-III-049-S
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ENVELOPE GLYCOPROTEIN GP120, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
Authors:Liang, S, Hendrickson, W.A.
Deposit date:2021-08-12
Release date:2022-06-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Identification of gp120 Residue His105 as a Novel Target for HIV-1 Neutralization by Small-Molecule CD4-Mimics.
Acs Med.Chem.Lett., 12, 2021
7RSY
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BU of 7rsy by Molmil
HIV-1 gp120 complex with CJF-III-049-R
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 gp120 Clade C1086, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3R)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
Authors:Liang, S, Hendrickson, W.A.
Deposit date:2021-08-12
Release date:2022-06-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Identification of gp120 Residue His105 as a Novel Target for HIV-1 Neutralization by Small-Molecule CD4-Mimics.
Acs Med.Chem.Lett., 12, 2021
2JOT
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BU of 2jot by Molmil
Nuclear Magnetic Resonance Studies on Huwentoxin-XI from the Chinese Bird Spider Ornithoctonus huwena
Descriptor: Huwentoxin-11
Authors:Peng, K, Liang, S.
Deposit date:2007-03-25
Release date:2007-04-10
Last modified:2023-12-20
Method:SOLUTION NMR
Cite:Nuclear Magnetic Resonance Studies on Huwentoxin-XI from the Chinese Bird Spider Ornithoctonus huwena
To be Published
5F4U
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BU of 5f4u by Molmil
HIV-1 gp120 complex with BNM-IV-197
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ENVELOPE GLYCOPROTEIN GP120 of HIV-1 clade C, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
Authors:Liang, S, Hendrickson, W.A.
Deposit date:2015-12-03
Release date:2016-03-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition.
ACS Med Chem Lett, 7, 2016
5F4R
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BU of 5f4r by Molmil
HIV-1 gp120 complex with BNW-IV-147
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ENVELOPE GLYCOPROTEIN GP120 of HIV-1 clade C, FORMIC ACID, ...
Authors:Liang, S, Hendrickson, W.A.
Deposit date:2015-12-03
Release date:2016-03-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition.
ACS Med Chem Lett, 7, 2016
5F4P
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BU of 5f4p by Molmil
HIV-1 gp120 complex with BNM-III-170
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ENVELOPE GLYCOPROTEIN GP120 of HIV-1 clade C, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
Authors:Liang, S, Hendrickson, W.A.
Deposit date:2015-12-03
Release date:2016-03-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition.
Acs Med.Chem.Lett., 7, 2016
5F4L
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BU of 5f4l by Molmil
HIV-1 gp120 complex with JP-III-048
Descriptor: ENVELOPE GLYCOPROTEIN GP120 of HIV-1 clade C, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
Authors:Liang, S, Hendrickson, W.A.
Deposit date:2015-12-03
Release date:2016-03-30
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition.
Acs Med.Chem.Lett., 7, 2016
1RYG
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BU of 1ryg by Molmil
Three dimensional solution structure of the R29A MUTANT of sodium channels inhibitor HAINANTOXIN-IV by 2D 1H-NMR
Descriptor: Hainantoxin-IV
Authors:Li, D, Lu, S, Gu, X, Liang, S.
Deposit date:2003-12-22
Release date:2004-01-13
Last modified:2021-11-10
Method:SOLUTION NMR
Cite:Structure--activity relationships of hainantoxin-IV and structure determination of active and inactive sodium channel blockers
J.Biol.Chem., 279, 2004
1RYV
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BU of 1ryv by Molmil
Three dimensional solution structure of the K27A MUTANT of sodium channels inhibitor HAINANTOXIN-IV BY 2D 1H-NMR
Descriptor: Hainantoxin-IV
Authors:Li, D, Lu, S, Gu, X, Liang, S.
Deposit date:2003-12-22
Release date:2004-01-13
Last modified:2021-11-10
Method:SOLUTION NMR
Cite:Structure--activity relationships of hainantoxin-IV and structure determination of active and inactive sodium channel blockers
J.Biol.Chem., 279, 2004
1QK6
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BU of 1qk6 by Molmil
Solution structure of huwentoxin-I by NMR
Descriptor: HUWENTOXIN-I
Authors:Qu, Y, Liang, S, Ding, J, Liu, X, Zhang, R, Gu, X.
Deposit date:1999-07-10
Release date:1999-08-20
Last modified:2019-01-16
Method:SOLUTION NMR
Cite:Proton Nuclear Magnetic Resonance Studies on Huwentoxin-I from the Venom of the Spider Selenocosmia Huwena:2.Three-Dimensional Structure in Solution
J.Protein Chem., 16, 1997
1NIY
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BU of 1niy by Molmil
THREE DIMENSIONAL SOLUTION STRUCTURE OF HAINANTOXIN-IV BY 2D 1H-NMR
Descriptor: HAINANTOXIN-IV
Authors:Li, D, Lu, S, Gu, X, Liang, S.
Deposit date:2002-12-30
Release date:2003-01-14
Last modified:2017-11-29
Method:SOLUTION NMR
Cite:Structure-Activity Relationships of Hainantoxin-IV and Structure Determination of Active and Inactive Sodium Channel Blockers.
J.Biol.Chem., 279, 2004
1QK7
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BU of 1qk7 by Molmil
Solution structure of Selenocosmia huwena lectin-I(SHL-I) by 2D-NMR
Descriptor: SELENOCOSMIA HUWENA LECTIN-I
Authors:Lu, S, Liang, S, Gu, X.
Deposit date:1999-07-10
Release date:1999-08-20
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Three Dimensional Structure of Selenocosmia Huwena Lectin-I (Shl-I) from the Venom of the Spider Selenocosmia Huwena by 2D-NMR
J.Protein Chem., 18, 2000
1QFD
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BU of 1qfd by Molmil
NMR SOLUTION STRUCTURE OF ALPHA-AMYLASE INHIBITOR (AAI)
Descriptor: PROTEIN (ALPHA-AMYLASE INHIBITOR)
Authors:Lu, S, Deng, P, Liu, X, Luo, J, Han, R, Gu, X, Liang, S, Wang, X, Feng, L, Lozanov, V, Patthy, A, Pongor, S.
Deposit date:1999-04-08
Release date:1999-07-16
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Solution structure of the major alpha-amylase inhibitor of the crop plant amaranth.
J.Biol.Chem., 274, 1999

 

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