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4WJA
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BU of 4wja by Molmil
Crystal Structure of PAXX
Descriptor: Uncharacterized protein C9orf142
Authors:Xing, M, Yang, M, Huo, W, Feng, F, Wei, L, Ning, S, Yan, Z, Li, W, Wang, Q, Hou, M, Dong, C, Guo, R, Gao, G, Ji, J, Lan, L, Liang, H, Xu, D.
Deposit date:2014-09-29
Release date:2015-03-11
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Interactome analysis identifies a new paralogue of XRCC4 in non-homologous end joining DNA repair pathway.
Nat Commun, 6, 2015
2NEO
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BU of 2neo by Molmil
SOLUTION NMR STRUCTURE OF A TWO-BASE DNA BULGE COMPLEXED WITH AN ENEDIYNE CLEAVING ANALOG, 11 STRUCTURES
Descriptor: DNA (5'-D(*CP*CP*CP*GP*AP*TP*GP*CP*PGE*GP*CP*AP*AP*TP*TP*CP*GP*GP*G)-3'), SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]]
Authors:Stassinopoulos, A, Ji, J, Gao, X, Goldberg, I.H.
Deposit date:1997-06-19
Release date:1998-01-28
Last modified:2022-03-16
Method:SOLUTION NMR
Cite:Solution structure of a two-base DNA bulge complexed with an enediyne cleaving analog.
Science, 272, 1996
1KVH
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BU of 1kvh by Molmil
NCSi-gb-bulge-DNA complex induced formation of a DNA bulge structure by a molecular wedge ligand-post-activated neocarzinostatin chromophore
Descriptor: 5'-D(*CP*CP*CP*GP*AP*TP*GP*C)-3', 5'-D(*GP*CP*AP*AP*TP*TP*CP*GP*GP*G)-3', SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]]
Authors:Gao, X, Stassinopoulos, A, Ji, J, Kwon, Y, Bare, S, Goldberg, I.H.
Deposit date:2002-01-26
Release date:2002-06-19
Last modified:2022-02-23
Method:SOLUTION NMR
Cite:Induced formation of a DNA bulge structure by a molecular wedge ligand-postactivated neocarzinostatin chromophore.
Biochemistry, 41, 2002
5VFC
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BU of 5vfc by Molmil
WDR5 bound to inhibitor MM-589
Descriptor: 1,2-ETHANEDIOL, N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide, SULFATE ION, ...
Authors:Stuckey, J.A.
Deposit date:2017-04-07
Release date:2017-06-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Discovery of a Highly Potent, Cell-Permeable Macrocyclic Peptidomimetic (MM-589) Targeting the WD Repeat Domain 5 Protein (WDR5)-Mixed Lineage Leukemia (MLL) Protein-Protein Interaction.
J. Med. Chem., 60, 2017
4RL1
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BU of 4rl1 by Molmil
Structural and functional analysis of a loading acyltransferase from the avermectin modular polyketide synthase
Descriptor: Type I polyketide synthase AVES 1
Authors:Wang, F, Wang, Y, Zheng, J.
Deposit date:2014-10-15
Release date:2015-01-28
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural and functional analysis of the loading acyltransferase from avermectin modular polyketide synthase.
Acs Chem.Biol., 10, 2015
7LHB
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BU of 7lhb by Molmil
Crystal structure of Bcl-2 in complex with prodrug ABBV-167
Descriptor: Apoptosis regulator Bcl-2, Phosphoric acid mono-[5-(5-{4-[2-(4-chloro-phenyl)-4,4-dimethyl-cyclohex-1-enylmethyl]-piperazin-1-yl}-2-{3-nitro-4-[(tetrahydro-pyran-4-ylmethyl)-amino]-benzenesulfonylaminocarbonyl}-phenoxy)-pyrrolo[2,3-b]pyridin-7-ylmethyl] ester
Authors:Judge, R.A, Salem, A.H.
Deposit date:2021-01-21
Release date:2021-04-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.068 Å)
Cite:Expanding the Repertoire for "Large Small Molecules": Prodrug ABBV-167 Efficiently Converts to Venetoclax with Reduced Food Effect in Healthy Volunteers.
Mol.Cancer Ther., 20, 2021
7LVA
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BU of 7lva by Molmil
Solution structure of the HIV-1 PBS-segment
Descriptor: RNA (103-MER)
Authors:Heng, X, Song, Z.
Deposit date:2021-02-24
Release date:2021-03-17
Last modified:2023-06-14
Method:SOLUTION NMR, SOLUTION SCATTERING
Cite:The three-way junction structure of the HIV-1 PBS-segment binds host enzyme important for viral infectivity.
Nucleic Acids Res., 49, 2021
5TUQ
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BU of 5tuq by Molmil
Crystal Structure of a 6-Cyclohexylmethyl-3-hydroxypyrimidine-2,4-dione Inhibitor in Complex with HIV Reverse Transcriptase
Descriptor: 1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione, HIV-1 REVERSE TRANSCRIPTASE, MAGNESIUM ION
Authors:Kirby, K.A, Sarafianos, S.G.
Deposit date:2016-11-07
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.705 Å)
Cite:6-Cyclohexylmethyl-3-hydroxypyrimidine-2,4-dione as an inhibitor scaffold of HIV reverase transcriptase: Impacts of the 3-OH on inhibiting RNase H and polymerase.
Eur J Med Chem, 128, 2017
4R5Y
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BU of 4r5y by Molmil
The complex structure of Braf V600E kinase domain with a novel Braf inhibitor
Descriptor: 5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one, Serine/threonine-protein kinase B-raf
Authors:Feng, Y, Peng, H, Zhang, Y, Liu, Y, Wei, M.
Deposit date:2014-08-22
Release date:2016-02-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:BGB-283, a Novel RAF Kinase and EGFR Inhibitor, Displays Potent Antitumor Activity in BRAF-Mutated Colorectal Cancers.
Mol.Cancer Ther., 14, 2015
4GMB
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BU of 4gmb by Molmil
Crystal structure of human WD repeat domain 5 with compound MM-402
Descriptor: MM-402, WD repeat-containing protein 5
Authors:Karatas, H, Townsend, E.C, Chen, Y, Bernard, D, Cao, F, Liu, L, Lei, M, Dou, Y, Wang, S.
Deposit date:2012-08-15
Release date:2014-02-19
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.781 Å)
Cite:Discovery of a Highly Potent, Cell-Permeable Macrocyclic Peptidomimetic (MM-589) Targeting the WD Repeat Domain 5 Protein (WDR5)-Mixed Lineage Leukemia (MLL) Protein-Protein Interaction.
J.Med.Chem., 60, 2017
5JZV
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BU of 5jzv by Molmil
The structure of D77G hCINAP-ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Adenylate kinase isoenzyme 6
Authors:Liu, Y, Yang, Z, Yang, Y, Cai, X, Zheng, X.
Deposit date:2016-05-17
Release date:2016-08-10
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:The ATPase hCINAP regulates 18S rRNA processing and is essential for embryogenesis and tumour growth.
Nat Commun, 7, 2016
8TCX
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BU of 8tcx by Molmil
Structure of PYCR1 complexed with 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid
Descriptor: 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ...
Authors:Tanner, J.J, Meeks, K.R.
Deposit date:2023-07-02
Release date:2024-03-06
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
J.Chem.Inf.Model., 64, 2024
8TD0
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BU of 8td0 by Molmil
Structure of PYCR1 complexed with 5-oxo-7a-phenyl-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
Descriptor: (3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ...
Authors:Tanner, J.J, Meeks, K.R.
Deposit date:2023-07-02
Release date:2024-03-06
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
J.Chem.Inf.Model., 64, 2024
8TCW
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BU of 8tcw by Molmil
Structure of PYCR1 complexed with 2-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid
Descriptor: 2-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ...
Authors:Tanner, J.J, Meeks, K.R.
Deposit date:2023-07-02
Release date:2024-03-06
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
J.Chem.Inf.Model., 64, 2024
8TCV
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BU of 8tcv by Molmil
Structure of PYCR1 complexed with 4-bromobenzene-1,3-dicarboxylic acid
Descriptor: 4-bromobenzene-1,3-dicarboxylic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ...
Authors:Tanner, J.J, Meeks, K.R.
Deposit date:2023-07-02
Release date:2024-03-06
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
J.Chem.Inf.Model., 64, 2024
8TD1
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BU of 8td1 by Molmil
Structure of PYCR1 complexed with 3-(6-Oxa-9-azaspiro(4.5)decane-9-carbonyl)benzoic acid
Descriptor: 3-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)benzoic acid, DI(HYDROXYETHYL)ETHER, Pyrroline-5-carboxylate reductase 1, ...
Authors:Tanner, J.J, Meeks, K.R.
Deposit date:2023-07-02
Release date:2024-03-06
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
J.Chem.Inf.Model., 64, 2024
8TCY
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BU of 8tcy by Molmil
Structure of PYCR1 complexed with 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
Descriptor: 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid, DI(HYDROXYETHYL)ETHER, Pyrroline-5-carboxylate reductase 1, ...
Authors:Tanner, J.J, Meeks, K.R.
Deposit date:2023-07-02
Release date:2024-03-06
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
J.Chem.Inf.Model., 64, 2024
8TCZ
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BU of 8tcz by Molmil
Structure of PYCR1 complexed with 2-(pyridin-2-yl)cyclopropane-1-carboxylic acid
Descriptor: (1S,2S)-2-(pyridin-2-yl)cyclopropane-1-carboxylic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ...
Authors:Tanner, J.J, Meeks, K.R.
Deposit date:2023-07-02
Release date:2024-03-06
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
J.Chem.Inf.Model., 64, 2024
8TCU
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BU of 8tcu by Molmil
Structure of PYCR1 complexed with 2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid
Descriptor: 2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ...
Authors:Tanner, J.J, Meeks, K.R.
Deposit date:2023-07-02
Release date:2024-03-06
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
J.Chem.Inf.Model., 64, 2024
2OEY
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BU of 2oey by Molmil
Solution Structure of a Designed Spirocyclic Helical Ligand Binding at a Two-Base Bulge Site in DNA
Descriptor: (1R,3A'S,10'S,10A'R)-7-METHOXY-2-OXO-10',10A'-DIHYDRO-2H,3A'H-SPIRO[NAPHTHALENE-1,3'-PENTALENO[1,2-B]NAPHTHALEN]-10'-YL 2,6-DIDEOXY-2-(METHYLAMINO)-ALPHA-D-GALACTOPYRANOSIDE, DNA (25-MER)
Authors:Zhang, N, Lin, Y, Xiao, Z, Jones, G.B, Goldberg, I.H.
Deposit date:2007-01-01
Release date:2007-04-10
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Solution Structure of a Designed Spirocyclic Helical Ligand Binding at a Two-Base Bulge Site in DNA.
Biochemistry, 46, 2007
6ABO
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BU of 6abo by Molmil
human XRCC4 and IFFO1 complex
Descriptor: DNA repair protein XRCC4, GLYCEROL, Intermediate filament family orphan 1, ...
Authors:Li, J, Liu, L, Liang, H, Liu, Y, Xu, D.
Deposit date:2018-07-23
Release date:2019-07-31
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:The nucleoskeleton protein IFFO1 immobilizes broken DNA and suppresses chromosome translocation during tumorigenesis.
Nat.Cell Biol., 21, 2019
8DKQ
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BU of 8dkq by Molmil
Minimal PutA proline dehydrogenase domain (design #2) complexed with 2-(Furan-2-yl)acetic acid
Descriptor: (furan-2-yl)acetic acid, Bifunctional protein PutA, DI(HYDROXYETHYL)ETHER, ...
Authors:Tanner, J.J, Bogner, A.N.
Deposit date:2022-07-05
Release date:2022-12-14
Last modified:2023-01-11
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Structure-based engineering of minimal proline dehydrogenase domains for inhibitor discovery.
Protein Eng.Des.Sel., 35, 2022
8DKP
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BU of 8dkp by Molmil
Minimal PutA proline dehydrogenase domain (design #2) complexed with S-(-)-tetrahydro-2-furoic acid
Descriptor: Bifunctional protein PutA, FLAVIN-ADENINE DINUCLEOTIDE, TETRAHYDROFURAN-2-CARBOXYLIC ACID
Authors:Tanner, J.J, Bogner, A.N.
Deposit date:2022-07-05
Release date:2022-12-14
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Structure-based engineering of minimal proline dehydrogenase domains for inhibitor discovery.
Protein Eng.Des.Sel., 35, 2022
8DKO
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BU of 8dko by Molmil
Minimal PutA proline dehydrogenase domain (design #1) complexed with S-(-)-tetrahydro-2-furoic acid
Descriptor: Bifunctional protein PutA, FLAVIN-ADENINE DINUCLEOTIDE, TETRAHYDROFURAN-2-CARBOXYLIC ACID
Authors:Tanner, J.J, Bogner, A.N.
Deposit date:2022-07-05
Release date:2022-12-14
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-based engineering of minimal proline dehydrogenase domains for inhibitor discovery.
Protein Eng.Des.Sel., 35, 2022
8G21
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BU of 8g21 by Molmil
Reelin C-Terminal Region
Descriptor: Reelin
Authors:Chandrahas, A.S, Marino, C, Arboleda-Velasquez, J.F.
Deposit date:2023-02-03
Release date:2023-05-31
Last modified:2023-06-07
Method:SOLUTION NMR
Cite:Resilience to autosomal dominant Alzheimer's disease in a Reelin-COLBOS heterozygous man.
Nat Med, 29, 2023

 

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