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8COT
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BU of 8cot by Molmil
Complex of human soluble adenylyl cyclase 10 catalytic core with inhibitor TDI-10962
Descriptor: 1,2-ETHANEDIOL, 2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate, ACETATE ION, ...
Authors:Steegborn, C, Fushimi, M.
Deposit date:2023-02-28
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
J.Chem.Inf.Model., 63, 2023
7STF
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BU of 7stf by Molmil
Structure of KRAS G12V/HLA-A*03:01 in complex with antibody fragment V2
Descriptor: Beta-2-microglobulin, HLA class I histocompatibility antigen, A alpha chain, ...
Authors:Wright, K.M, Gabelli, S.B, Miller, M.
Deposit date:2021-11-12
Release date:2023-05-31
Last modified:2023-10-25
Method:ELECTRON MICROSCOPY (3.14 Å)
Cite:Hydrophobic interactions dominate the recognition of a KRAS G12V neoantigen.
Nat Commun, 14, 2023
8CO7
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BU of 8co7 by Molmil
Crystal structure of human soluble adenylyl cyclase (sAC) in complex with inhibitor TDI-09066
Descriptor: 1,2-ETHANEDIOL, 4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine, ACETATE ION, ...
Authors:Steegborn, C.
Deposit date:2023-02-27
Release date:2024-01-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
J.Chem.Inf.Model., 63, 2023
8CNH
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BU of 8cnh by Molmil
Crystal structure of human soluble adenylyl cyclase (sAC) in complex with inhibitor TDI-10512
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Adenylate cyclase type 10, ...
Authors:Steegborn, C.
Deposit date:2023-02-23
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
J.Chem.Inf.Model., 63, 2023
7BGU
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BU of 7bgu by Molmil
Mason-Pfizer Monkey Virus Protease mutant C7A/D26N/C106A in complex with peptidomimetic inhibitor
Descriptor: Gag-Pro-Pol polyprotein, PENTAETHYLENE GLYCOL, peptidomimetic inhibitor
Authors:Wosicki, S, Gilski, M, Kazmierczyk, M, Jaskolski, M, Zabranska, H, Pichova, I.
Deposit date:2021-01-08
Release date:2021-12-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.433 Å)
Cite:Crystal structures of inhibitor complexes of M-PMV protease with visible flap loops.
Protein Sci., 30, 2021
7BGT
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BU of 7bgt by Molmil
Mason-Pfizer Monkey Virus Protease mutant C7A/D26N/C106A in complex with peptidomimetic inhibitor
Descriptor: ACETATE ION, Gag-Pro-Pol polyprotein, PENTAETHYLENE GLYCOL, ...
Authors:Wosicki, S, Gilski, M, Jaskolski, M, Zabranska, H, Pichova, I.
Deposit date:2021-01-08
Release date:2021-12-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Crystal structures of inhibitor complexes of M-PMV protease with visible flap loops.
Protein Sci., 30, 2021
6S1U
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BU of 6s1u by Molmil
Crystal structure of dimeric M-PMV protease C7A/D26N/C106A mutant in complex with inhibitor
Descriptor: Gag-Pro-Pol polyprotein, PRO-0A1-VAL-PSA-ALA-MET-THR
Authors:Wosicki, S, Gilski, M, Jaskolski, M, Zabranska, H, Pichova, I.
Deposit date:2019-06-19
Release date:2019-10-16
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Comparison of a retroviral protease in monomeric and dimeric states.
Acta Crystallogr D Struct Biol, 75, 2019
6S1W
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BU of 6s1w by Molmil
Crystal structure of dimeric M-PMV protease D26N mutant
Descriptor: Gag-Pro-Pol polyprotein
Authors:Wosicki, S, Gilski, M, Jaskolski, M, Zabranska, H, Pichova, I.
Deposit date:2019-06-19
Release date:2019-10-16
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Comparison of a retroviral protease in monomeric and dimeric states.
Acta Crystallogr D Struct Biol, 75, 2019
6S1V
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BU of 6s1v by Molmil
Crystal structure of dimeric M-PMV protease D26N mutant in complex with inhibitor
Descriptor: Gag-Pro-Pol polyprotein, PRO-0A1-VAL-PSA-ALA-MET-THR
Authors:Wosicki, S, Gilski, M, Jaskolski, M, Zabranska, H, Pichova, I.
Deposit date:2019-06-19
Release date:2019-10-16
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Comparison of a retroviral protease in monomeric and dimeric states.
Acta Crystallogr D Struct Biol, 75, 2019
7HVP
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BU of 7hvp by Molmil
X-RAY CRYSTALLOGRAPHIC STRUCTURE OF A COMPLEX BETWEEN A SYNTHETIC PROTEASE OF HUMAN IMMUNODEFICIENCY VIRUS 1 AND A SUBSTRATE-BASED HYDROXYETHYLAMINE INHIBITOR
Descriptor: HIV-1 PROTEASE, INHIBITOR ACE-SER-LEU-ASN-PHE-PSI(CH(OH)-CH2N)-PRO-ILE VME (JG-365)
Authors:Swain, A.L, Miller, M.M, Green, J, Rich, D.H, Schneider, J, Kent, S.B.H, Wlodawer, A.
Deposit date:1990-09-13
Release date:1993-07-15
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:X-ray crystallographic structure of a complex between a synthetic protease of human immunodeficiency virus 1 and a substrate-based hydroxyethylamine inhibitor.
Proc.Natl.Acad.Sci.USA, 87, 1990
1HG1
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BU of 1hg1 by Molmil
X-ray structure of the complex between Erwinia chrysanthemi L-asparaginase and D-aspartate
Descriptor: D-ASPARTIC ACID, L-ASPARAGINASE
Authors:Lubkowski, J, Wlodawer, A, Kolyani, K.A.
Deposit date:2000-12-08
Release date:2001-08-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Stuctural Basis for the Activity and Substrate Specificity of Erwinia Chrysanthemi L-Asparaginase
Biochemistry, 40, 2001
1HFW
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BU of 1hfw by Molmil
X-ray structure of the complex between Erwinia chrysanthemi L-asparaginase and L-Glutamate
Descriptor: GLUTAMIC ACID, L-ASPARAGINASE
Authors:Lubkowski, J, Wlodawer, A, Kolyani, K.A.
Deposit date:2000-12-08
Release date:2001-08-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Stuctural Basis for the Activity and Substrate Specificity of Erwinia Chrysanthemi L-Asparaginase
Biochemistry, 40, 2001
1HG0
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BU of 1hg0 by Molmil
X-ray structure of the complex between Erwinia chrysanthemi L-asparaginase and succinic acid
Descriptor: L-ASPARAGINASE, SUCCINIC ACID
Authors:Lubkowski, J, Wlodawer, A, Kolyani, K.A.
Deposit date:2000-12-08
Release date:2001-08-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Stuctural Basis for the Activity and Substrate Specificity of Erwinia Chrysanthemi L-Asparaginase
Biochemistry, 40, 2001
6RSA
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BU of 6rsa by Molmil
NUCLEAR MAGNETIC RESONANCE AND NEUTRON DIFFRACTION STUDIES OF THE COMPLEX OF RIBONUCLEASE*A WITH URIDINE VANADATE, A TRANSITION-STATE ANALOGUE
Descriptor: RIBONUCLEASE A, URIDINE-2',3'-VANADATE
Authors:Wlodawer, A.
Deposit date:1986-02-25
Release date:1986-05-07
Last modified:2024-06-05
Method:NEUTRON DIFFRACTION (2 Å), SOLUTION NMR
Cite:Nuclear magnetic resonance and neutron diffraction studies of the complex of ribonuclease A with uridine vanadate, a transition-state analogue.
Biochemistry, 24, 1985
8DVG
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BU of 8dvg by Molmil
Structure of KRAS WT(7-16)-HLA-A*03:01
Descriptor: Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, HLA class I histocompatibility antigen, ...
Authors:Wright, K.M, Miller, M, Gabelli, S.B.
Deposit date:2022-07-28
Release date:2023-07-19
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.594 Å)
Cite:Hydrophobic interactions dominate the recognition of a KRAS G12V neoantigen.
Nat Commun, 14, 2023
5IEJ
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BU of 5iej by Molmil
Solution structure of the BeF3-activated conformation of SdrG from Pseudomonas melonis Fr1
Descriptor: SdrG
Authors:Campagne, S, Vorholt, J.A, Allain, F.H.-T.
Deposit date:2016-02-25
Release date:2016-07-20
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Role of the PFXFATG[G/Y] Motif in the Activation of SdrG, a Response Regulator Involved in the Alphaproteobacterial General Stress Response.
Structure, 24, 2016
5IEB
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BU of 5ieb by Molmil
Solution structure of SdrG from Sphingomonas melonis Fr1
Descriptor: Sensory transduction regulatory protein
Authors:Campagne, S, Vorholt, J.A, Allain, F.H.-T.
Deposit date:2016-02-25
Release date:2016-07-20
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Role of the PFXFATG[G/Y] Motif in the Activation of SdrG, a Response Regulator Involved in the Alphaproteobacterial General Stress Response.
Structure, 24, 2016
6I29
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BU of 6i29 by Molmil
X-ray structure of the p53-MDM2 inhibitor NMI801 bound to HDM2 at 2.1A resolution
Descriptor: 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide, Human E3 Ubiquitin-Protein Ligase MDM2
Authors:Kallen, J.
Deposit date:2018-11-01
Release date:2019-11-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:p53 dynamics vary between tissues and are linked with radiation sensitivity
To be published
4GUA
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BU of 4gua by Molmil
Alphavirus P23pro-zbd
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Non-structural polyprotein, SULFATE ION, ...
Authors:Shin, G, Yost, S, Miller, M, Marcotrigiano, J.
Deposit date:2012-08-29
Release date:2012-10-03
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.854 Å)
Cite:Structural and functional insights into alphavirus polyprotein processing and pathogenesis.
Proc.Natl.Acad.Sci.USA, 109, 2012
4IU6
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BU of 4iu6 by Molmil
Human Methionine Aminopeptidase in complex with FZ1: Pyridinylquinazolines Selectively Inhibit Human Methionine Aminopeptidase-1
Descriptor: 4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)quinazoline, COBALT (II) ION, Methionine aminopeptidase 1, ...
Authors:Gabelli, S.B, Zhang, F, Miller, M, Liu, J, Amzel, L.M.
Deposit date:2013-01-19
Release date:2013-05-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Pyridinylquinazolines selectively inhibit human methionine aminopeptidase-1 in cells.
J.Med.Chem., 56, 2013
5UQ9
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BU of 5uq9 by Molmil
Crystal structure of 6-phosphogluconate dehydrogenase with ((4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl dihydrogen phosphate
Descriptor: 6-phosphogluconate dehydrogenase, decarboxylating, [(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate
Authors:Leonard, P.G.
Deposit date:2017-02-07
Release date:2018-08-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3 Å)
Cite:Functional Genomics Reveals Synthetic Lethality between Phosphogluconate Dehydrogenase and Oxidative Phosphorylation.
Cell Rep, 26, 2019
4OVV
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BU of 4ovv by Molmil
Crystal Structure of PI3Kalpha in complex with diC4-PIP2
Descriptor: (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}PROPANE-1 ,2-DIYL DIBUTANOATE, PHOSPHATE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ...
Authors:Gabelli, S.B, Vogelstein, B, Miller, M, Amzel, L.M.
Deposit date:2014-01-14
Release date:2014-09-03
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Structural basis of nSH2 regulation and lipid binding in PI3K alpha.
Oncotarget, 5, 2014
4PHV
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BU of 4phv by Molmil
X-RAY CRYSTAL STRUCTURE OF THE HIV PROTEASE COMPLEX WITH L-700,417, AN INHIBITOR WITH PSEUDO C2 SYMMETRY
Descriptor: HIV-1 PROTEASE, N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-HYDROXY-1,7-HEPTANDIAMIDE
Authors:Bone, R.
Deposit date:1991-10-04
Release date:1993-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:X-Ray Crystal Structure of the HIV Protease Complex with L-700,417, an Inhibitor with Pseudo C2 Symmetry
J.Am.Chem.Soc., 113, 1991
1HFK
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BU of 1hfk by Molmil
Asparaginase from Erwinia chrysanthemi, hexagonal form with weak sulfate
Descriptor: L-ASPARAGINE AMIDOHYDROLASE, SULFATE ION
Authors:Lubkowski, J, Palm, G.J, Kozak, M, Jaskolski, M, Wlodawer, A.
Deposit date:2000-12-05
Release date:2000-12-07
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Structures of Two Highly Homologous Bacterial L-Asparaginases: A Case of Enantiomorphic Space Groups
Acta Crystallogr.,Sect.D, 57, 2001
1HFJ
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BU of 1hfj by Molmil
Asparaginase from Erwinia chrysanthemi, hexagonal form with sulfate
Descriptor: L-ASPARAGINE AMIDOHYDROLASE, SULFATE ION
Authors:Palm, G.J, Lubkowski, J, Kozak, M, Jaskolski, M, Wlodawer, A.
Deposit date:2000-12-05
Release date:2000-12-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structures of Two Highly Homologous Bacterial L-Asparaginases: A Case of Enantiomorphic Space Groups
Acta Crystallogr.,Sect.D, 57, 2001

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