7BCT
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![BU of 7bct by Molmil](/molmil-images/mine/7bct) | ASCT2 in the presence of the inhibitor ERA-21 in the outward-open conformation. | Descriptor: | Neutral amino acid transporter B(0) | Authors: | Garibsingh, R.A, Ndaru, E, Garaeva, A.A, Shi, Y, Zielewicz, L, Bonomi, M, Slotboom, D.J, Paulino, C, Grewer, C, Schlessinger, A. | Deposit date: | 2020-12-21 | Release date: | 2021-09-22 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.37 Å) | Cite: | Rational design of ASCT2 inhibitors using an integrated experimental-computational approach. Proc.Natl.Acad.Sci.USA, 118, 2021
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7BCS
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![BU of 7bcs by Molmil](/molmil-images/mine/7bcs) | ASCT2 in the presence of the inhibitor Lc-BPE (position "down") in the outward-open conformation. | Descriptor: | (2~{S},4~{S})-4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid, Neutral amino acid transporter B(0) | Authors: | Garibsingh, R.A, Ndaru, E, Garaeva, A.A, Shi, Y, Zielewicz, L, Bonomi, M, Slotboom, D.J, Paulino, C, Grewer, C, Schlessinger, A. | Deposit date: | 2020-12-21 | Release date: | 2021-09-22 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.43 Å) | Cite: | Rational design of ASCT2 inhibitors using an integrated experimental-computational approach. Proc.Natl.Acad.Sci.USA, 118, 2021
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7QC6
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![BU of 7qc6 by Molmil](/molmil-images/mine/7qc6) | HisF_C9A_L50H_I52H mutant (apo) from T. maritima | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Imidazole glycerol phosphate synthase subunit HisF | Authors: | Beaumet, M, Dose, A, Braeuer, A, Mahy, J, Ghattas, W, Groll, M, Hess, C. | Deposit date: | 2021-11-22 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | An artificial metalloprotein with metal-adaptive coordination sites and Ni-dependent quercetinase activity. J.Inorg.Biochem., 235, 2022
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7QC7
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![BU of 7qc7 by Molmil](/molmil-images/mine/7qc7) | HisF-C9A-D11E-V33A_L50H_I52H mutant (apo) from T. maritima | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Imidazole glycerol phosphate synthase subunit HisF | Authors: | Beaumet, M, Dose, A, Braeuer, A, Mahy, J, Ghattas, W, Groll, M, Hess, C. | Deposit date: | 2021-11-22 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | An artificial metalloprotein with metal-adaptive coordination sites and Ni-dependent quercetinase activity. J.Inorg.Biochem., 235, 2022
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7QC8
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![BU of 7qc8 by Molmil](/molmil-images/mine/7qc8) | HisF-C9A-D11E-V33A_L50H_I52H mutant in complex with Zn(II) from T. maritima | Descriptor: | Imidazole glycerol phosphate synthase subunit HisF, SULFATE ION, ZINC ION | Authors: | Beaumet, M, Dose, A, Braeuer, A, Mahy, J, Ghattas, W, Groll, M, Hess, C. | Deposit date: | 2021-11-22 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An artificial metalloprotein with metal-adaptive coordination sites and Ni-dependent quercetinase activity. J.Inorg.Biochem., 235, 2022
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7QC9
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![BU of 7qc9 by Molmil](/molmil-images/mine/7qc9) | HisF-C9A-D11E-V33A_L50H_I52H mutant in complex with Ni(II) from T. maritima | Descriptor: | 1,2-ETHANEDIOL, Imidazole glycerol phosphate synthase subunit HisF, NICKEL (II) ION, ... | Authors: | Beaumet, M, Dose, A, Braeuer, A, Mahy, J, Ghattas, W, Groll, M, Hess, C. | Deposit date: | 2021-11-22 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An artificial metalloprotein with metal-adaptive coordination sites and Ni-dependent quercetinase activity. J.Inorg.Biochem., 235, 2022
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7QC3
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![BU of 7qc3 by Molmil](/molmil-images/mine/7qc3) | HisF from T. maritima | Descriptor: | Imidazole glycerol phosphate synthase subunit HisF | Authors: | Beaumet, M, Dose, A, Braeuer, A, Mahy, J, Ghattas, W, Groll, M, Hess, C. | Deposit date: | 2021-11-22 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | An artificial metalloprotein with metal-adaptive coordination sites and Ni-dependent quercetinase activity. J.Inorg.Biochem., 235, 2022
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8QWL
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![BU of 8qwl by Molmil](/molmil-images/mine/8qwl) | Structure of p53 cancer mutant Y163C | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, MALONATE ION, ... | Authors: | Balourdas, D.I, Markl, A.M, Kraemer, A, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-19 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators. Cell Death Dis, 15, 2024
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8QWK
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![BU of 8qwk by Molmil](/molmil-images/mine/8qwk) | Structure of p53 cancer mutant Y126C | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, ZINC ION | Authors: | Markl, A.M, Balourdas, D.I, Kraemer, A, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-19 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators. Cell Death Dis, 15, 2024
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8QQY
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![BU of 8qqy by Molmil](/molmil-images/mine/8qqy) | Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with JG165 | Descriptor: | 1,2-ETHANEDIOL, 6-(4-fluoranyl-3-methoxy-phenyl)-13$l^{6}-thia-2,4,8,12,19-pentazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide, Ephrin type-A receptor 2 | Authors: | Zhubi, R, Gerninghaus, J, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-06 | Release date: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with JG165 To Be Published
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6SI1
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![BU of 6si1 by Molmil](/molmil-images/mine/6si1) | p53 cancer mutant Y220H | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Cellular tumor antigen p53, ... | Authors: | Joerger, A.C, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-08-08 | Release date: | 2020-02-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm. Acs Chem.Biol., 15, 2020
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8BIN
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![BU of 8bin by Molmil](/molmil-images/mine/8bin) | Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MR21 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Ephrin type-A receptor 2 | Authors: | Zhubi, R, Rak, M, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-02 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily. Eur.J.Med.Chem., 254, 2023
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8BIO
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![BU of 8bio by Molmil](/molmil-images/mine/8bio) | Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MRAL5 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Ephrin type-A receptor 2 | Authors: | Zhubi, R, Rak, M, Lucic, A, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-02 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily. Eur.J.Med.Chem., 254, 2023
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7OLR
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![BU of 7olr by Molmil](/molmil-images/mine/7olr) | Dioxygenase AsqJ in complex with 2 and alpha-ketoglutarate | Descriptor: | 2-OXOGLUTARIC ACID, 4-Methoxydehydrocyclopeptin, Iron/alpha-ketoglutarate-dependent dioxygenase asqJ, ... | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | Deposit date: | 2021-05-20 | Release date: | 2022-06-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ. J.Am.Chem.Soc., 144, 2022
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7OLM
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![BU of 7olm by Molmil](/molmil-images/mine/7olm) | Dioxygenase AsqJ mutant (V72I) in complex with 2b-O-O and Tris | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[(S)-dioxidanyl(phenyl)methyl]-4-methyl-2-oxidanyl-1H-1,4-benzodiazepin-5-one, BROMIDE ION, ... | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | Deposit date: | 2021-05-20 | Release date: | 2022-06-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ. J.Am.Chem.Soc., 144, 2022
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7OLO
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![BU of 7olo by Molmil](/molmil-images/mine/7olo) | Dioxygenase AsqJ mutant (V72I) in complex with 2b and glycerol | Descriptor: | (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione, BROMIDE ION, CHLORIDE ION, ... | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | Deposit date: | 2021-05-20 | Release date: | 2022-06-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ. J.Am.Chem.Soc., 144, 2022
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7OLL
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![BU of 7oll by Molmil](/molmil-images/mine/7oll) | Dioxygenase AsqJ mutant (V72I) in complex with 2b and Tris | Descriptor: | (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BROMIDE ION, ... | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | Deposit date: | 2021-05-20 | Release date: | 2022-06-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ. J.Am.Chem.Soc., 144, 2022
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7OLP
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![BU of 7olp by Molmil](/molmil-images/mine/7olp) | Dioxygenase AsqJ mutant (V72I) in complex with 2 and alpha-ketoglutarate | Descriptor: | 2-OXOGLUTARIC ACID, 4-Methoxydehydrocyclopeptin, Iron/alpha-ketoglutarate-dependent dioxygenase asqJ, ... | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | Deposit date: | 2021-05-20 | Release date: | 2022-06-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ. J.Am.Chem.Soc., 144, 2022
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7OLQ
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![BU of 7olq by Molmil](/molmil-images/mine/7olq) | Dioxygenase AsqJ mutant (V72I) in complex with 2 and Tris | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-Methoxydehydrocyclopeptin, BROMIDE ION, ... | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | Deposit date: | 2021-05-20 | Release date: | 2022-06-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ. J.Am.Chem.Soc., 144, 2022
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7OLK
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![BU of 7olk by Molmil](/molmil-images/mine/7olk) | Dioxygenase AsqJ in complex with 2b and Tris | Descriptor: | (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BROMIDE ION, ... | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | Deposit date: | 2021-05-20 | Release date: | 2022-06-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ. J.Am.Chem.Soc., 144, 2022
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7OLT
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![BU of 7olt by Molmil](/molmil-images/mine/7olt) | Dioxygenase AsqJ in complex with 2 and Tris | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-Methoxydehydrocyclopeptin, BROMIDE ION, ... | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | Deposit date: | 2021-05-20 | Release date: | 2022-06-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ. J.Am.Chem.Soc., 144, 2022
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6EOZ
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![BU of 6eoz by Molmil](/molmil-images/mine/6eoz) | Fe(II)/(alpha)ketoglutarate-dependent dioxygenase AsqJ_V72K mutant in complex with cyclopeptin (1b) | Descriptor: | 2-OXOGLUTARIC ACID, Iron/alpha-ketoglutarate-dependent dioxygenase asqJ, NICKEL (II) ION, ... | Authors: | Groll, M, Braeuer, A, Kaila, V.R.I. | Deposit date: | 2017-10-10 | Release date: | 2018-04-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Catalytic mechanism and molecular engineering of quinolone biosynthesis in dioxygenase AsqJ. Nat Commun, 9, 2018
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6SI4
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![BU of 6si4 by Molmil](/molmil-images/mine/6si4) | p53 cancer mutant Y220S in complex with small-molecule stabilizer PK9323 | Descriptor: | 1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine, Cellular tumor antigen p53, GLYCEROL, ... | Authors: | Joerger, A.C, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-08-08 | Release date: | 2020-02-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm. Acs Chem.Biol., 15, 2020
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6SI0
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![BU of 6si0 by Molmil](/molmil-images/mine/6si0) | p53 cancer mutant Y220C in complex with small-molecule stabilizer PK9323 | Descriptor: | 1,2-ETHANEDIOL, 1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Joerger, A.C, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-08-08 | Release date: | 2020-02-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm. Acs Chem.Biol., 15, 2020
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7QGP
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![BU of 7qgp by Molmil](/molmil-images/mine/7qgp) | STK10 (LOK) bound to Macrocycle CKJB51 | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea, CHLORIDE ION, ... | Authors: | Berger, B.-T, Schroeder, M, Kraemer, A, Schwalm, M.P, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-12-09 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | STK10 bound to CKJB51 To Be Published
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