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5HFS
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BU of 5hfs by Molmil
CRYSTAL STRUCTURE OF C-TERMINAL DOMAIN OF CARGO PROTEINS OF TYPE IX SECRETION SYSTEM
Descriptor: CALCIUM ION, Gingipain R2, ZINC ION
Authors:Golik, P, Szmigielski, B, Ksiazek, M, Nowakowska, Z, Mizgalska, D, Nowak, M, Dubin, G, Potempa, J.
Deposit date:2016-01-07
Release date:2016-04-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:The outer-membrane export signal of Porphyromonas gingivalis type IX secretion system (T9SS) is a conserved C-terminal beta-sandwich domain.
Sci Rep, 6, 2016
6HVI
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BU of 6hvi by Molmil
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 2
Descriptor: 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, 8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine, ...
Authors:Banaszak, K, Sowinska, M, Gondela, A, Fabritius, C.H, Nowak, M.
Deposit date:2018-10-11
Release date:2018-11-14
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors.
ChemMedChem, 14, 2019
6HVH
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BU of 6hvh by Molmil
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 1
Descriptor: 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ...
Authors:Banaszak, K, Jakubiec, K, Bialas, A, Fabritius, C.H, Nowak, M.
Deposit date:2018-10-11
Release date:2018-11-14
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors.
ChemMedChem, 14, 2019
6HVJ
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BU of 6hvj by Molmil
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 3
Descriptor: 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, 8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine, ...
Authors:Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M.
Deposit date:2018-10-11
Release date:2018-11-14
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors.
ChemMedChem, 14, 2019
6IBZ
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BU of 6ibz by Molmil
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 7
Descriptor: 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ...
Authors:Banaszak, K, Tomczyk, M, Guzik, P, Fabritius, C.H, Nowak, M.
Deposit date:2018-12-01
Release date:2019-01-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties.
Bioorg. Med. Chem. Lett., 29, 2019
6IBY
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BU of 6iby by Molmil
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 6
Descriptor: 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ...
Authors:Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M.
Deposit date:2018-12-01
Release date:2019-01-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties.
Bioorg. Med. Chem. Lett., 29, 2019
6IC0
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BU of 6ic0 by Molmil
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 4
Descriptor: 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-pyrimidin-5-yl-pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ...
Authors:Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M.
Deposit date:2018-12-01
Release date:2019-01-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties.
Bioorg. Med. Chem. Lett., 29, 2019
6IBX
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BU of 6ibx by Molmil
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 5
Descriptor: 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-3-yl]pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ...
Authors:Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M.
Deposit date:2018-12-01
Release date:2019-01-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties.
Bioorg. Med. Chem. Lett., 29, 2019
5M11
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BU of 5m11 by Molmil
Structural and functional probing of PorZ, an essential bacterial surface component of the type-IX secretion system of human oral-microbiomic Porphyromonas gingivalis.
Descriptor: CACODYLATE ION, CALCIUM ION, CHLORIDE ION, ...
Authors:Lasica, A.M, Goulas, T, Mizgalska, D, Zhou, X, Ksiazek, M, Madej, M, Guo, Y, Guevara, T, Nowak, M, Potempa, B, Goel, A, Sztukowska, M, Prabhakar, A.T, Bzowska, M, Widziolek, M, Thogersen, I.B, Enghild, J.J, Simonian, M, Kulczyk, A.W, Nguyen, K.-A, Potempa, J, Gomis-Ruth, F.X.
Deposit date:2016-10-07
Release date:2016-11-09
Last modified:2022-03-30
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural and functional probing of PorZ, an essential bacterial surface component of the type-IX secretion system of human oral-microbiomic Porphyromonas gingivalis.
Sci Rep, 6, 2016
4GS3
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BU of 4gs3 by Molmil
Dimeric structure of the N-terminal domain of PriB protein from Thermoanaerobacter tencongensis solved ab initio
Descriptor: Single-stranded DNA-binding protein
Authors:Liebschner, D, Brzezinski, K, Dauter, M, Dauter, Z, Nowak, M, Kur, J, Olszewski, M.
Deposit date:2012-08-27
Release date:2012-09-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:Dimeric structure of the N-terminal domain of PriB protein from Thermoanaerobacter tengcongensis solved ab initio.
Acta Crystallogr.,Sect.D, 68, 2012
5AG9
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BU of 5ag9 by Molmil
CRYSTAL STRUCTURE OF A MUTANT (665sXa) C-TERMINAL DOMAIN OF RGPB
Descriptor: Gingipain R2, SULFATE ION
Authors:de Diego, I, Ksiazek, M, Mizgalska, D, Golik, P, Szmigielski, B, Nowak, M, Nowakowska, Z, Potempa, B, Koneru, L, Nguyen, K.A, Enghild, J, Thogersen, I.B, Dubin, G, Gomis-Ruth, F.X, Potempa, J.
Deposit date:2015-01-29
Release date:2016-04-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:The outer-membrane export signal of Porphyromonas gingivalis type IX secretion system (T9SS) is a conserved C-terminal beta-sandwich domain.
Sci Rep, 6, 2016
5AG8
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BU of 5ag8 by Molmil
CRYSTAL STRUCTURE OF A MUTANT (665I6H) OF THE C-TERMINAL DOMAIN OF RGPB
Descriptor: GINGIPAIN R2, GLYCEROL, SULFATE ION
Authors:de Diego, I, Ksiazek, M, Mizgalska, D, Golik, P, Szmigielski, B, Nowak, M, Nowakowska, Z, Potempa, B, Koneru, L, Nguyen, K.A, Enghild, J, Thogersen, I.B, Dubin, G, Gomis-Ruth, F.X, Potempa, J.
Deposit date:2015-01-29
Release date:2016-04-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The Outer-Membrane Export Signal of Porphyromonas Gingivalis Type Ix Secretion System (T9Ss) is a Conserved C-Terminal Beta-Sandwich Domain.
Sci.Rep., 6, 2016
5MUN
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BU of 5mun by Molmil
Structural insight into zymogenic latency of gingipain K from Porphyromonas gingivalis.
Descriptor: AZIDE ION, Lys-gingipain W83
Authors:Pomowski, A, Uson, I, Nowakovska, Z, Veillard, F, Sztukowska, M.N, Guevara, T, Goulas, T, Mizgalska, D, Nowak, M, Potempa, B, Huntington, J.A, Potempa, J, Gomis-Ruth, F.X.
Deposit date:2017-01-13
Release date:2017-02-22
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural insights unravel the zymogenic mechanism of the virulence factor gingipain K from Porphyromonas gingivalis, a causative agent of gum disease from the human oral microbiome.
J. Biol. Chem., 292, 2017
8CK3
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BU of 8ck3 by Molmil
STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol
Descriptor: (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, DIMETHYL SULFOXIDE, ...
Authors:Musil, D, Lehmannn, M, Diehl, L.
Deposit date:2023-02-14
Release date:2023-07-19
Last modified:2023-07-26
Method:X-RAY DIFFRACTION (1.707 Å)
Cite:Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
8CK8
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BU of 8ck8 by Molmil
STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-Cyclohexyloxy-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol
Descriptor: (4~{S})-1-cyclohexyloxy-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1
Authors:Musil, D.
Deposit date:2023-02-14
Release date:2023-07-19
Last modified:2023-07-26
Method:X-RAY DIFFRACTION (2.302 Å)
Cite:Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
8CK4
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BU of 8ck4 by Molmil
STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (4S)-1-(3,5-difluorophenyl)-5,5-difluoro-3-methanesulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol
Descriptor: (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{H}-2-benzothiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1
Authors:Musil, D.
Deposit date:2023-02-14
Release date:2023-07-19
Last modified:2023-07-26
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
6I9A
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BU of 6i9a by Molmil
Porphyromonas gingivalis gingipain K (Kgp) in complex with inhibitor KYT-36
Descriptor: (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Gomis-Ruth, F.X, Guevara, T, Rofdriguez-Banqueri, A.
Deposit date:2018-11-22
Release date:2019-03-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structural determinants of inhibition of Porphyromonas gingivalis gingipain K by KYT-36, a potent, selective, and bioavailable peptidase inhibitor.
Sci Rep, 9, 2019

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