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8FLZ
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BU of 8flz 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:Gong, Z, Hendrickson, W.A.
Deposit date:2022-12-22
Release date:2023-04-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
8FM5
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BU of 8fm5 by Molmil
HIV-1 gp120 complex with DY-III-065
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,3,3-trifluoropropyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, Envelope glycoprotein gp120
Authors:Gong, Z, Hendrickson, W.A.
Deposit date:2022-12-22
Release date:2023-04-05
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
8FM4
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BU of 8fm4 by Molmil
HIV-1 gp120 complex with CJF-IV-047
Descriptor: 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120
Authors:Gong, Z, Hendrickson, W.A.
Deposit date:2022-12-22
Release date:2023-04-05
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
8FM0
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BU of 8fm0 by Molmil
HIV-1 gp120 complex with CJF-III-214
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
Authors:Gong, Z, Hendrickson, W.A.
Deposit date:2022-12-22
Release date:2023-04-05
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
5UMY
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BU of 5umy by Molmil
Crystal structure of TnmS3 in complex with tiancimycin
Descriptor: (1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione, Glyoxalase/bleomycin resisance protein/dioxygenase
Authors:Chang, C.Y, Chang, C, Nocek, B, Rudolf, J.D, Joachimiak, A, Phillips Jr, G.N, SHen, B, Enzyme Discovery for Natural Product Biosynthesis (NatPro), Midwest Center for Structural Genomics (MCSG)
Deposit date:2017-01-29
Release date:2018-07-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Resistance to Enediyne Antitumor Antibiotics by Sequestration.
Cell Chem Biol, 25, 2018
7BZA
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BU of 7bza by Molmil
Template lasso peptide C24
Descriptor: lasso peptide
Authors:Liu, X.H, Liu, T, Ma, X.J, Yu, J.H, Yang, D.H, Ma, M.
Deposit date:2020-04-27
Release date:2021-04-28
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Rational generation of lasso peptides based on biosynthetic gene mutations and site-selective chemical modifications.
Chem Sci, 12, 2021
8G5U
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BU of 8g5u by Molmil
Crystal structure of TnmK2 complexed with TNM B
Descriptor: TnmK2, methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate
Authors:Liu, Y.-C, Gui, C, Shen, B.
Deposit date:2023-02-14
Release date:2023-10-18
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.804 Å)
Cite:Cofactorless oxygenases guide anthraquinone-fused enediyne biosynthesis.
Nat.Chem.Biol., 20, 2024
8G5T
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BU of 8g5t by Molmil
Crystal structure of apo TnmK2
Descriptor: TnmK2
Authors:Liu, Y.-C, Gui, C, Shen, B.
Deposit date:2023-02-14
Release date:2023-10-18
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.846 Å)
Cite:Cofactorless oxygenases guide anthraquinone-fused enediyne biosynthesis.
Nat.Chem.Biol., 20, 2024
8G5S
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BU of 8g5s by Molmil
Crystal structure of apo TnmJ
Descriptor: TnmJ
Authors:Liu, Y.-C, Li, G, Gui, C, Shen, B.
Deposit date:2023-02-14
Release date:2023-10-18
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Cofactorless oxygenases guide anthraquinone-fused enediyne biosynthesis.
Nat.Chem.Biol., 20, 2024
8FM7
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BU of 8fm7 by Molmil
HIV-1 gp120 complex with CJF-III-192
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, benzyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
Authors:Gong, Z, Hendrickson, W.A.
Deposit date:2022-12-22
Release date:2023-04-05
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
5UMQ
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BU of 5umq by Molmil
Crystal structure of TnmS1, an antibiotic binding protein from Streptomyces sp. CB03234
Descriptor: Glyoxalase/bleomycin resisance protein/dioxygenase
Authors:Chang, C.Y, Chang, C, Nocek, B, Rudolf, J.D, Joachimiak, A, Phillips Jr, G.N, Shen, B, Enzyme Discovery for Natural Product Biosynthesis (NatPro), Midwest Center for Structural Genomics (MCSG)
Deposit date:2017-01-29
Release date:2018-07-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Resistance to Enediyne Antitumor Antibiotics by Sequestration.
Cell Chem Biol, 25, 2018
5UMX
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BU of 5umx by Molmil
Crystal structure of TnmS3 in complex with riboflavin
Descriptor: Glyoxalase/bleomycin resisance protein/dioxygenase, RIBOFLAVIN
Authors:Chang, C.Y, Chang, C, Nocek, B, Rudolf, J.D, Joachimiak, A, Phillips Jr, G.N, Shen, B, Enzyme Discovery for Natural Product Biosynthesis (NatPro), Midwest Center for Structural Genomics (MCSG)
Deposit date:2017-01-29
Release date:2018-07-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Resistance to Enediyne Antitumor Antibiotics by Sequestration.
Cell Chem Biol, 25, 2018
8H6U
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BU of 8h6u by Molmil
Class I sesquiterpene synthase BCBOT2 (complex)
Descriptor: MAGNESIUM ION, N-benzyl-N,N-diethylethanaminium, PYROPHOSPHATE 2-, ...
Authors:Lou, T.T, Ma, M.
Deposit date:2022-10-18
Release date:2023-08-23
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Structural Insights into Three Sesquiterpene Synthases for the Biosynthesis of Tricyclic Sesquiterpenes and Chemical Space Expansion by Structure-Based Mutagenesis.
J.Am.Chem.Soc., 2023
8H6Q
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BU of 8h6q by Molmil
Class I sesquiterpene synthase BCBOT2 (apo)
Descriptor: Presilphiperfolan-8-beta-ol synthase
Authors:Lou, T.T, Ma, M.
Deposit date:2022-10-18
Release date:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Insights into Three Sesquiterpene Synthases for the Biosynthesis of Tricyclic Sesquiterpenes and Chemical Space Expansion by Structure-Based Mutagenesis.
J.Am.Chem.Soc., 2023
8H72
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BU of 8h72 by Molmil
Class I sesquiterpene synthase DbPROS (complex)
Descriptor: Delta(6)-protoilludene synthase K435DRAFT_659367, MAGNESIUM ION, N-benzyl-N,N-diethylethanaminium
Authors:Lou, T.T, Ma, M.
Deposit date:2022-10-18
Release date:2023-08-23
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Structural Insights into Three Sesquiterpene Synthases for the Biosynthesis of Tricyclic Sesquiterpenes and Chemical Space Expansion by Structure-Based Mutagenesis.
J.Am.Chem.Soc., 2023
8H4P
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BU of 8h4p by Molmil
class I sesquiterpene synthase
Descriptor: Longiborneol synthase CLM1, MAGNESIUM ION, N-benzyl-N,N-diethylethanaminium, ...
Authors:Li, A.N, Lou, T.T, Ma, M.
Deposit date:2022-10-11
Release date:2023-08-23
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Structural Insights into Three Sesquiterpene Synthases for the Biosynthesis of Tricyclic Sesquiterpenes and Chemical Space Expansion by Structure-Based Mutagenesis.
J.Am.Chem.Soc., 2023
5UMP
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BU of 5ump by Molmil
Crystal structure of TnmS3, an antibiotic binding protein from Streptomyces sp. CB03234
Descriptor: Glyoxalase/bleomycin resisance protein/dioxygenase
Authors:Chang, C.Y, Chang, C, Nocek, B, Rudolf, J.D, Joachimiak, A, Phillips Jr, G.N, Shen, B, Enzyme Discovery for Natural Product Biosynthesis (NatPro), Midwest Center for Structural Genomics (MCSG)
Deposit date:2017-01-29
Release date:2018-07-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Resistance to Enediyne Antitumor Antibiotics by Sequestration.
Cell Chem Biol, 25, 2018
5UMW
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BU of 5umw by Molmil
Crystal structure of TnmS2, an antibiotic binding protein from Streptomyces sp. CB03234
Descriptor: Glyoxalase/bleomycin resisance protein/dioxygenase, RIBOFLAVIN
Authors:Chang, C.Y, Chang, C, Nocek, B, Rudolf, J.D, Joachimiak, A, Phillips Jr, G.N, Shen, B, Enzyme Discovery for Natural Product Biosynthesis (NatPro), Midwest Center for Structural Genomics (MCSG)
Deposit date:2017-01-29
Release date:2018-07-04
Last modified:2020-09-23
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Resistance to Enediyne Antitumor Antibiotics by Sequestration.
Cell Chem Biol, 25, 2018
5WUZ
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BU of 5wuz by Molmil
Morintides mO1
Descriptor: Morintide mO1
Authors:Xiao, T, Tam, J.P.
Deposit date:2016-12-21
Release date:2017-01-25
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Morintides: 8C-Hevein-like peptides without a protein cargo from the drumstick tree Moringa oleifera
To Be Published
6BBX
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BU of 6bbx by Molmil
Crystal structure of TnmS3 in complex with TNM C
Descriptor: Glyoxalase/bleomycin resisance protein/dioxygenase, methyl (2R,3R)-2,3-dihydroxy-3-[(1aS,11S,11aR,14Z,18R)-3,7,8,18-tetrahydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]butanoate
Authors:Chang, C.Y, Chang, C, Nocek, B, Rudolf, J.D, Joachimiak, A, Phillips Jr, G.N, Shen, B, Enzyme Discovery for Natural Product Biosynthesis (NatPro), Midwest Center for Structural Genomics (MCSG)
Deposit date:2017-10-19
Release date:2018-07-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Resistance to Enediyne Antitumor Antibiotics by Sequestration.
Cell Chem Biol, 25, 2018
6CLX
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BU of 6clx by Molmil
Crystal structure of TnmH in complex with SAM
Descriptor: O-methyltransferase, S-ADENOSYLMETHIONINE
Authors:Chang, C.Y, Annaval, T, Adhikari, A, Yan, X, Shen, B.
Deposit date:2018-03-02
Release date:2019-03-06
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Characterization of TnmH as anO-Methyltransferase Revealing Insights into Tiancimycin Biosynthesis and Enabling a Biocatalytic Strategy To Prepare Antibody-Tiancimycin Conjugates.
J.Med.Chem., 63, 2020
6CLW
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BU of 6clw by Molmil
Crystal structure of TnmH
Descriptor: O-methyltransferase
Authors:Chang, C.Y, Annaval, T, Adhikari, A, Yan, X, Shen, B.
Deposit date:2018-03-02
Release date:2019-03-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Characterization of TnmH as anO-Methyltransferase Revealing Insights into Tiancimycin Biosynthesis and Enabling a Biocatalytic Strategy To Prepare Antibody-Tiancimycin Conjugates.
J.Med.Chem., 63, 2020
6DUP
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BU of 6dup by Molmil
CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7
Descriptor: (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one, Nuclear receptor subfamily 1 group I member 2
Authors:Chen, X, Zhang, Y, Mclean, L.R.
Deposit date:2018-06-21
Release date:2018-08-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators.
Bioorg. Med. Chem. Lett., 28, 2018
6DA7
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BU of 6da7 by Molmil
Crystal structure of the TtnD decarboxylase from the tautomycetin biosynthesis pathway of Streptomyces griseochromogenes with apo form at 1.83 A resolution (I222)
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, SODIUM ION, ...
Authors:Han, L, Rudolf, J.D, Chang, C.-Y, Miller, M.D, Soman, J, Phillips Jr, G.N, Shen, B, Enzyme Discovery for Natural Product Biosynthesis (NatPro)
Deposit date:2018-05-01
Release date:2018-10-03
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Biochemical and Structural Characterization of TtnD, a Prenylated FMN-Dependent Decarboxylase from the Tautomycetin Biosynthetic Pathway.
ACS Chem. Biol., 13, 2018
2MG8
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BU of 2mg8 by Molmil
Solution structure of TFF1 Estrogen Response Element complexed with DNA Bis-intercalating Anticancer Drug XR5944 (MLN944)
Descriptor: 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM, 5'-D(*AP*GP*GP*TP*CP*AP*CP*GP*GP*TP*GP*GP*CP*CP*A)-3', 5'-D(*TP*GP*GP*CP*CP*AP*CP*CP*GP*TP*GP*AP*CP*CP*T)-3'
Authors:Lin, C.
Deposit date:2013-10-30
Release date:2014-04-23
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Solution structure of a 2:1 complex of anticancer drug XR5944 with TFF1 estrogen response element: insights into DNA recognition by a bis-intercalator.
Nucleic Acids Res., 42, 2014

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PDB entries from 2024-06-12

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