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5LBZ
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BU of 5lbz by Molmil
Structure of the human quinone reductase 2 (NQO2) in complex with pacritinib
Descriptor: 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Schneider, S, Medard, G, Kuster, B.
Deposit date:2016-06-17
Release date:2017-11-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5M5A
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BU of 5m5a by Molmil
Crystal structure of MELK in complex with an inhibitor
Descriptor: CHLORIDE ION, K-252A, Maternal embryonic leucine zipper kinase, ...
Authors:Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S.
Deposit date:2016-10-21
Release date:2017-12-06
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAH
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BU of 5mah by Molmil
Crystal structure of MELK in complex with an inhibitor
Descriptor: CHLORIDE ION, GLYCEROL, Maternal embryonic leucine zipper kinase, ...
Authors:Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S.
Deposit date:2016-11-03
Release date:2017-12-06
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAF
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BU of 5maf by Molmil
Crystal structure of MELK in complex with an inhibitor
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, Maternal embryonic leucine zipper kinase, ...
Authors:Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S.
Deposit date:2016-11-03
Release date:2017-12-06
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAI
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BU of 5mai by Molmil
Crystal structure of MELK in complex with an inhibitor
Descriptor: 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide, DIMETHYL SULFOXIDE, Maternal embryonic leucine zipper kinase
Authors:Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S.
Deposit date:2016-11-03
Release date:2017-12-06
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAG
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BU of 5mag by Molmil
Crystal structure of MELK in complex with an inhibitor
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, Maternal embryonic leucine zipper kinase, ...
Authors:Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S.
Deposit date:2016-11-03
Release date:2017-12-06
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
7Z75
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BU of 7z75 by Molmil
PI3KC2a core in complex with PITCOIN3
Descriptor: 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, SULFATE ION, ...
Authors:Lo, W.T, Roske, Y, Daumke, O, Haucke, V.
Deposit date:2022-03-15
Release date:2022-08-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha.
Nat.Chem.Biol., 19, 2023
8A9I
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BU of 8a9i by Molmil
PI3KC2a core in complex with PITCOIN1
Descriptor: 1,2-ETHANEDIOL, 2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{N}-(1,3-thiazol-2-yl)ethanamide, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, ...
Authors:Lo, W.T, Roske, Y, Daumke, O, Haucke, V.
Deposit date:2022-06-28
Release date:2022-08-31
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha.
Nat.Chem.Biol., 19, 2023
7Z74
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BU of 7z74 by Molmil
PI3KC2a core in complex with PITCOIN2
Descriptor: 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, ~{N}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide
Authors:Lo, W.T, Roske, Y, Daumke, O, Haucke, V.
Deposit date:2022-03-15
Release date:2022-08-31
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha.
Nat.Chem.Biol., 19, 2023
5NK3
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BU of 5nk3 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1l
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
Authors:Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2017-03-31
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.586 Å)
Cite:Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
5NKC
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BU of 5nkc by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2h
Descriptor: (3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2017-03-31
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.448 Å)
Cite:Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
8AAU
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BU of 8aau by Molmil
LIM Domain Kinase 1 (LIMK1) bound to LIMKi3
Descriptor: 1,2-ETHANEDIOL, LIM domain kinase 1, MAGNESIUM ION, ...
Authors:Mathea, S, Salah, E, Hanke, T, Knapp, S.
Deposit date:2022-07-03
Release date:2022-08-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes.
J.Med.Chem., 65, 2022
7A4Q
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BU of 7a4q by Molmil
The Crystal structure of RO4613269 bound to CK2alpha
Descriptor: 2-methoxyimino-5-(quinolin-6-ylmethyl)-1,3-thiazol-4-one, Casein kinase II subunit alpha
Authors:Brear, P, Hyvonen, M.
Deposit date:2020-08-20
Release date:2022-06-08
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Chemical proteomics reveals the target landscape of 1,000 kinase inhibitors.
Nat.Chem.Biol., 2023
7QHG
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BU of 7qhg by Molmil
LIM domain kinase 2 (LIMK2) in complex with TH-470
Descriptor: 1,2-ETHANEDIOL, 2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide, LIM domain kinase 2
Authors:Mathea, S, Salah, E, Hanke, T, Knapp, S.
Deposit date:2021-12-12
Release date:2021-12-22
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes.
J.Med.Chem., 65, 2022
5I9Y
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BU of 5i9y by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with dasatinib
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.228 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5IA4
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BU of 5ia4 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with foretinib (XL880)
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2, N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.797 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5I9U
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BU of 5i9u by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.889 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
8QUG
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BU of 8qug by Molmil
KRAS-G12C in Complex with Compound 1
Descriptor: (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Fischer, G, Kratochvil, B.
Deposit date:2023-10-16
Release date:2023-12-06
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
8QW6
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BU of 8qw6 by Molmil
Crystal Structure of compound 3 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB
Descriptor: (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Zollman, D, Farnaby, W, Ciulli, A.
Deposit date:2023-10-18
Release date:2023-12-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
8QVU
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BU of 8qvu by Molmil
Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex
Descriptor: (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Wijaya, A.J, Zollman, D, Farnaby, W, Ciulli, A.
Deposit date:2023-10-18
Release date:2023-12-06
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
8QW7
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BU of 8qw7 by Molmil
Crystal Structure of compound 4 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB
Descriptor: (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Zollman, D, Farnaby, W, Ciulli, A.
Deposit date:2023-10-18
Release date:2023-12-06
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
8QU8
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BU of 8qu8 by Molmil
PROTAC-mediated complex of KRAS with VHL/Elongin-B/Elongin-C/Cullin-2/Rbx1
Descriptor: (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Cullin-2, E3 ubiquitin-protein ligase RBX1, ...
Authors:Fischer, G, Peter, D, Arce-Solano, S.
Deposit date:2023-10-14
Release date:2023-12-06
Last modified:2024-01-24
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
5IA1
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BU of 5ia1 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with MLN8054
Descriptor: 1,2-ETHANEDIOL, 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.036 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5I9V
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BU of 5i9v by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with AGS
Descriptor: Ephrin type-A receptor 2, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.458 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5IA3
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BU of 5ia3 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with PD173955
Descriptor: 6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.788 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016

 

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