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1ZIV
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BU of 1ziv by Molmil
Catalytic Domain of Human Calpain-9
Descriptor: BETA-MERCAPTOETHANOL, CALCIUM ION, Calpain 9
Authors:Walker, J.R, Davis, T, Newman, E.M, Mackenzie, F, Dong, A, Choe, J, Arrowsmith, C, Sundstrom, M, Edwards, A, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC)
Deposit date:2005-04-27
Release date:2005-07-05
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:The crystal structures of human calpains 1 and 9 imply diverse mechanisms of action and auto-inhibition.
J.Mol.Biol., 366, 2007
6Q9L
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BU of 6q9l by Molmil
HDM2 (17-111, WILDTYPE) COMPLEXED WITH COMPOUND 9 AT 1.13A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2, [6-chloranyl-3-[3-[[4-chloranyl-2-(hydroxymethyl)phenyl]methyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]-[(3~{S})-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9U
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BU of 6q9u by Molmil
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 12 AT 2.4A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile, CHLORIDE ION, ...
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9O
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BU of 6q9o by Molmil
HDM2 (17-111, WILDTYPE) COMPLEXED WITH COMPOUND 10 AT 1.21A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: E3 ubiquitin-protein ligase Mdm2, ~{N}-~{tert}-butyl-2-[4-chloranyl-2-[5-(3-chloranyl-4-fluoranyl-phenyl)-2-cyclohexyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)imidazol-1-yl]phenyl]ethanamide
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9Q
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BU of 6q9q by Molmil
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 13 AT 2.1A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{H}-indole-2-carboxamide, GLYCEROL, ...
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9W
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BU of 6q9w by Molmil
X-ray structure of compound 15 bound to HdmX: Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: (4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one, 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, Protein Mdm4, ...
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
1CJ1
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BU of 1cj1 by Molmil
GROWTH FACTOR RECEPTOR BINDING PROTEIN SH2 DOMAIN (HUMAN) COMPLEXED WITH A PHOSPHOTYROSYL DERIVATIVE
Descriptor: PROTEIN (GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2), [1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYLCARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC ACID 3-AMINOBENZYLESTER
Authors:Rahuel, J.
Deposit date:1999-04-21
Release date:1999-12-22
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure-based design, synthesis, and X-ray crystallography of a high-affinity antagonist of the Grb2-SH2 domain containing an asparagine mimetic.
J.Med.Chem., 42, 1999
8PFL
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BU of 8pfl by Molmil
Crystal structure of WRN helicase domain in complex with 3
Descriptor: 2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ZINC ION
Authors:Scheufler, C, Meyer, M, Moebitz, H.
Deposit date:2023-06-16
Release date:2024-04-24
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers.
Nature, 629, 2024
8PFO
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BU of 8pfo by Molmil
Crystal structure of WRN helicase domain in complex with HRO761
Descriptor: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ZINC ION, ~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide
Authors:Scheufler, C, Meyer, M, Moebitz, H.
Deposit date:2023-06-16
Release date:2024-04-24
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers.
Nature, 629, 2024
8PFP
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BU of 8pfp by Molmil
Crystal structure of WRN helicase domain in complex with ATPgammaS
Descriptor: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ZINC ION
Authors:Scheufler, C, Villard, F.
Deposit date:2023-06-16
Release date:2024-04-24
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers.
Nature, 629, 2024
6TPK
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BU of 6tpk by Molmil
Crystal structure of the human oxytocin receptor
Descriptor: (3~{R},6~{R})-6-[(2~{S})-butan-2-yl]-3-(2,3-dihydro-1~{H}-inden-2-yl)-1-[(1~{R})-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxidanylidene-ethyl]piperazine-2,5-dione, CHOLESTEROL, DI(HYDROXYETHYL)ETHER, ...
Authors:Waltenspuehl, Y, Schoeppe, J, Ehrenmann, J, Kummer, L, Plueckthun, A.
Deposit date:2019-12-13
Release date:2020-08-05
Last modified:2020-09-02
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Crystal structure of the human oxytocin receptor.
Sci Adv, 6, 2020
4K5A
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BU of 4k5a by Molmil
Co-crystallization with conformation-specific designed ankyrin repeat proteins explains the conformational flexibility of BCL-W
Descriptor: Bcl-2-like protein 2, Designed Ankyrin Repeat Protein 013_D12
Authors:Schilling, J, Schoeppe, J, Sauer, E, Plueckthun, A.
Deposit date:2013-04-14
Release date:2014-04-16
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Co-Crystallization with Conformation-Specific Designed Ankyrin Repeat Proteins Explains the Conformational Flexibility of BCL-W
J.Mol.Biol., 426, 2014
4K5B
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BU of 4k5b by Molmil
Co-crystallization with conformation-specific designed ankyrin repeat proteins explains the conformational flexibility of BCL-W
Descriptor: Apoptosis regulator BCL-W, Bcl-2-like protein 2
Authors:Schilling, J, Schoeppe, J, Sauer, E, Plueckthun, A.
Deposit date:2013-04-14
Release date:2014-04-16
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Co-Crystallization with Conformation-Specific Designed Ankyrin Repeat Proteins Explains the Conformational Flexibility of BCL-W
J.Mol.Biol., 426, 2014
1TZE
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BU of 1tze by Molmil
SIGNAL TRANSDUCTION ADAPTOR GROWTH FACTOR, GRB2 SH2 DOMAIN COMPLEXED WITH PHOSPHOTYROSYL HEPTAPEPTIDE LYS-PRO-PHE-PTYR-VAL-ASN-VAL-NH2 (KFPPYVNC-NH2)
Descriptor: GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2, PHOSPHOTYROSYL HEPTAPEPTIDE LYS-PRO-PHE-PTYR-VAL-ASN-VAL-NH2
Authors:Rahuel, J, Grutter, M.G.
Deposit date:1996-06-06
Release date:1997-07-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis for specificity of Grb2-SH2 revealed by a novel ligand binding mode.
Nat.Struct.Biol., 3, 1996
6Q9H
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BU of 6q9h by Molmil
HDM2 (17-111, WILD TYPE) COMPLEXED WITH COMPOUND 11 AT 2.0A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: (4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one, E3 ubiquitin-protein ligase Mdm2
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9Y
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BU of 6q9y by Molmil
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 16 AT 1.20A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: 7-methoxy-~{N}-[(3~{S})-1-(4-methylphenyl)pyrrolidin-3-yl]-1~{H}-indole-3-carboxamide, Protein Mdm4
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9S
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BU of 6q9s by Molmil
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 14 AT 2.4A: Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 3-[[6-chloranyl-3-[3-[(1~{S})-1-(2,4-dichlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]carbonylamino]-4-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid, Protein Mdm4, ...
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q96
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BU of 6q96 by Molmil
HDM2 (17-111, WILD TYPE) COMPLEXED WITH COMPOUND 12 AT 1.8A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: 4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile, E3 ubiquitin-protein ligase Mdm2, SULFATE ION
Authors:Kallen, J.
Deposit date:2018-12-17
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
8PNL
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BU of 8pnl by Molmil
Outward-open conformation of a Major Facilitator Superfamily (MFS) transporter MHAS2168, a homologue of Rv1410 from M. tuberculosis, in complex with an alpaca nanobody
Descriptor: Nb_H2, Putative triacylglyceride transporter
Authors:Remm, S, Schoeppe, J, Hutter, C.A.J, Gonda, I, Seeger, M.A.
Deposit date:2023-06-30
Release date:2023-10-18
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural basis for triacylglyceride extraction from mycobacterial inner membrane by MFS transporter Rv1410.
Nat Commun, 14, 2023
1ZFP
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BU of 1zfp by Molmil
GROWTH FACTOR RECEPTOR BINDING PROTEIN SH2 DOMAIN COMPLEXED WITH A PHOSPHOTYROSYL PENTAPEPTIDE
Descriptor: EPIDERMAL GROWTH FACTOR RECEPTOR-DERIVED PEPTIDE, GROWTH FACTOR RECEPTOR BINDING PROTEIN, ZINC ION
Authors:Rahuel, J.
Deposit date:1998-03-26
Release date:1999-03-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural basis for the high affinity of amino-aromatic SH2 phosphopeptide ligands.
J.Mol.Biol., 279, 1998
3QTI
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BU of 3qti by Molmil
c-Met Kinase in Complex with NVP-BVU972
Descriptor: 6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline, CHLORIDE ION, GLYCEROL, ...
Authors:Appleton, B.A.
Deposit date:2011-02-22
Release date:2011-07-06
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Drug Resistance Screen Using a Selective MET Inhibitor Reveals a Spectrum of Mutations That Partially Overlap with Activating Mutations Found in Cancer Patients.
Cancer Res., 71, 2011
5MO4
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BU of 5mo4 by Molmil
ABL1 kinase (T334I_D382N) in complex with asciminib and nilotinib
Descriptor: Nilotinib, Tyrosine-protein kinase ABL1, asciminib
Authors:Cowan-Jacob, S.W.
Deposit date:2016-12-13
Release date:2017-04-05
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:The allosteric inhibitor ABL001 enables dual targeting of BCR-ABL1.
Nature, 543, 2017
4Q4J
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BU of 4q4j by Molmil
Structure of crosslinked TM287/288_S498C_S520C mutant
Descriptor: ABC transporter, Uncharacterized ABC transporter ATP-binding protein TM_0288
Authors:Hohl, M, Schoeppe, J, Gruetter, M.G, Seeger, M.A.
Deposit date:2014-04-14
Release date:2014-07-16
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural basis for allosteric cross-talk between the asymmetric nucleotide binding sites of a heterodimeric ABC exporter.
Proc.Natl.Acad.Sci.USA, 111, 2014
1JPS
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BU of 1jps by Molmil
Crystal structure of tissue factor in complex with humanized Fab D3h44
Descriptor: immunoglobulin Fab D3H44, heavy chain, light chain, ...
Authors:Faelber, K, Kirchhofer, D, Presta, L, Kelley, R.F, Muller, Y.A.
Deposit date:2001-08-03
Release date:2002-02-03
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:The 1.85 A resolution crystal structures of tissue factor in complex with humanized Fab D3h44 and of free humanized Fab D3h44: revisiting the solvation of antigen combining sites.
J.Mol.Biol., 313, 2001
1JPT
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BU of 1jpt by Molmil
Crystal Structure of Fab D3H44
Descriptor: immunoglobulin Fab D3H44, heavy chain, immunoglobulin Fab D3h44, ...
Authors:Faelber, K, Kirchhofer, D, Presta, L, Kelley, R.F, Muller, Y.A.
Deposit date:2001-08-03
Release date:2002-02-03
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:The 1.85 A resolution crystal structures of tissue factor in complex with humanized Fab D3h44 and of free humanized Fab D3h44: revisiting the solvation of antigen combining sites.
J.Mol.Biol., 313, 2001

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