3PXK
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![BU of 3pxk by Molmil](/molmil-images/mine/3pxk) | FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH Pyrrolo[2,3-d]thiazole | Descriptor: | 6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole, PTK2 protein, SULFATE ION | Authors: | Koolman, H, Heinrich, T, Musil, D. | Deposit date: | 2010-12-10 | Release date: | 2011-12-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Co-crystal Structures of FAK with an Unprecedented Pyrrolo[2,3-d]thiazole To be Published
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3QW6
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![BU of 3qw6 by Molmil](/molmil-images/mine/3qw6) | Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor RYGC | Descriptor: | Botulinum neurotoxin type A, SODIUM ION, SULFATE ION, ... | Authors: | Kumaran, D, Swaminathan, S. | Deposit date: | 2011-02-26 | Release date: | 2012-02-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Peptide inhibitors of botulinum neurotoxin serotype A: design, inhibition, cocrystal structures, structure-activity relationship and pharmacophore modeling. Acta Crystallogr.,Sect.D, 68, 2012
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3QYH
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![BU of 3qyh by Molmil](/molmil-images/mine/3qyh) | Crystal Structure of Co-type Nitrile Hydratase beta-H71L from Pseudomonas putida. | Descriptor: | COBALT (III) ION, Co-type Nitrile Hydratase alpha subunit, Co-type Nitrile Hydratase beta subunit | Authors: | Brodkin, H.R, Novak, W.R.P, Ringe, D, Petsko, G.A. | Deposit date: | 2011-03-03 | Release date: | 2011-03-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Evidence of the Participation of Remote Residues in the Catalytic Activity of Co-Type Nitrile Hydratase from Pseudomonas putida. Biochemistry, 50, 2011
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3QX7
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![BU of 3qx7 by Molmil](/molmil-images/mine/3qx7) | Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron complexed with phosphate, a closed cap conformation | Descriptor: | INORGANIC PYROPHOSPHATASE, MAGNESIUM ION, PHOSPHATE ION | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-03-01 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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7K3D
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![BU of 7k3d by Molmil](/molmil-images/mine/7k3d) | The structure of NTMT1 in complex with compound DC1-13 | Descriptor: | N-terminal Xaa-Pro-Lys N-methyltransferase 1, N~2~-{(2S)-1-[(naphthalen-1-yl)acetyl]-2,5-dihydro-1H-pyrrole-2-carbonyl}-L-lysyl-L-argininamide, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Chen, D, Huang, R, Noinaj, N. | Deposit date: | 2020-09-11 | Release date: | 2021-04-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structure-based Discovery of Cell-Potent Peptidomimetic Inhibitors for Protein N-Terminal Methyltransferase 1. Acs Med.Chem.Lett., 12, 2021
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7JOZ
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![BU of 7joz by Molmil](/molmil-images/mine/7joz) | Crystal structure of dopamine D1 receptor in complex with G protein and a non-catechol agonist | Descriptor: | 6-{4-[(furo[3,2-c]pyridin-4-yl)oxy]-2-methylphenyl}-1,5-dimethylpyrimidine-2,4(1H,3H)-dione, Endolysin,D(1A) dopamine receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Sun, B, Feng, D, Chu, M.L, Fish, I, Kelm, S, Lebon, F, Lovera, S, Valade, A, Wood, M, Ceska, T, Kobilka, T.S, Sands, Z, Kobilka, B.K. | Deposit date: | 2020-08-07 | Release date: | 2021-04-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Crystal structure of dopamine D1 receptor in complex with G protein and a non-catechol agonist. Nat Commun, 12, 2021
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7K3Z
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![BU of 7k3z by Molmil](/molmil-images/mine/7k3z) | P. falciparum Cpn60 D474A mutant bound to ATP | Descriptor: | 60 kDa chaperonin, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION | Authors: | Tolia, N.H, Shi, D, Nguyen, B. | Deposit date: | 2020-09-14 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.69 Å) | Cite: | Crystal structure of P. falciparum Cpn60 bound to ATP reveals an open dynamic conformation before substrate binding. Sci Rep, 11, 2021
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7JVS
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3QU7
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![BU of 3qu7 by Molmil](/molmil-images/mine/3qu7) | Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp13asn mutant complexed with calcium and phosphate | Descriptor: | ACETATE ION, CALCIUM ION, INORGANIC PYROPHOSPHATASE, ... | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-02-23 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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7JRS
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7JRR
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![BU of 7jrr by Molmil](/molmil-images/mine/7jrr) | Crystal structures of artificially designed homomeric RNA nanoarchitectures | Descriptor: | MAGNESIUM ION, MANGANESE (II) ION, RNA (50-MER) | Authors: | Liu, D, Shao, Y, Piccirilli, J.A, Weizmann, Y. | Deposit date: | 2020-08-12 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Structures of artificially designed discrete RNA nanoarchitectures at near-atomic resolution. Sci Adv, 7, 2021
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3QRK
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![BU of 3qrk by Molmil](/molmil-images/mine/3qrk) | The crystal structure of human abl1 kinase domain in complex with DP-987 | Descriptor: | (3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, Tyrosine-protein kinase ABL1 | Authors: | Chan, W.W, Wise, S.C, Kaufman, M.D, Ahn, Y.M, Ensinger, C.L, Haack, T, Hood, M.M, Jones, J, Lord, J.W, Lu, W.P, Miller, D, Patt, W.C, Smith, B.D, Petillo, P.A, Rutkoski, T.J, Telikepalli, H, Vogeti, L, Yao, T, Chun, L, Clark, R, Evangelista, P, Gavrilescu, L.C, Lazarides, K, Zaleskas, V.M, Stewart, L.J, Van Etten, R.A, Flynn, D.L. | Deposit date: | 2011-02-18 | Release date: | 2011-06-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Conformational Control Inhibition of the BCR-ABL1 Tyrosine Kinase, Including the Gatekeeper T315I Mutant, by the Switch-Control Inhibitor DCC-2036. Cancer Cell, 19, 2011
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3QWI
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![BU of 3qwi by Molmil](/molmil-images/mine/3qwi) | Crystal structure of a 17beta-hydroxysteroid dehydrogenase (holo form) from fungus Cochliobolus lunatus in complex with NADPH and coumestrol | Descriptor: | 1,2-ETHANEDIOL, 17beta-hydroxysteroid dehydrogenase, Coumestrol, ... | Authors: | Cassetta, A, Lamba, D, Krastanova, I, Stojan, J, Lanisnik Rizner, T, Kristan, K, Brunskole, M. | Deposit date: | 2011-02-28 | Release date: | 2012-01-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural studies on the flavonoid inhibition of a fungal 17Beta-Hydroxysteroid dehydrogenase Biochem.J., 441, 2012
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7JRT
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3QU5
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![BU of 3qu5 by Molmil](/molmil-images/mine/3qu5) | Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp11asn mutant | Descriptor: | CHLORIDE ION, INORGANIC PYROPHOSPHATASE | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-02-23 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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3QZ9
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![BU of 3qz9 by Molmil](/molmil-images/mine/3qz9) | Crystal structure of Co-type nitrile hydratase beta-Y215F from Pseudomonas putida. | Descriptor: | COBALT (III) ION, Co-type Nitrile Hydratase alpha subunit, Co-type Nitrile Hydratase beta subunit, ... | Authors: | Brodkin, H.R, Novak, W.R.P, Ringe, D, Petsko, G.A. | Deposit date: | 2011-03-04 | Release date: | 2011-03-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Evidence of the Participation of Remote Residues in the Catalytic Activity of Co-Type Nitrile Hydratase from Pseudomonas putida. Biochemistry, 50, 2011
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3QU2
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![BU of 3qu2 by Molmil](/molmil-images/mine/3qu2) | Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, a closed cap conformation | Descriptor: | CHLORIDE ION, CITRIC ACID, GLYCEROL, ... | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-02-23 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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3QUT
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![BU of 3qut by Molmil](/molmil-images/mine/3qut) | Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp13asn mutant, an open cap conformation | Descriptor: | CHLORIDE ION, D-MALATE, INORGANIC PYROPHOSPHATASE, ... | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-02-24 | Release date: | 2011-04-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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7K1D
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![BU of 7k1d by Molmil](/molmil-images/mine/7k1d) | Crystal structure of human insulin degrading enzyme (IDE) in complex with compound BDM_77291 | Descriptor: | (3R)-3-{4-[(3R)-4-(3,4-difluorobenzene-1-carbonyl)morpholin-3-yl]-1H-1,2,3-triazol-1-yl}-N-hydroxy-4-(naphthalen-2-yl)butanamide, 1,4-DIETHYLENE DIOXIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Liang, W.G, Deprez, R, Bosc, D, Tang, W. | Deposit date: | 2020-09-07 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structure of human insulin degrading enzyme (IDE) in complex with compound 2 To Be Published
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7K1F
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![BU of 7k1f by Molmil](/molmil-images/mine/7k1f) | Crystal structure of human insulin degrading enzyme (IDE) in complex with compound BDM_88558 | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 3,4-difluoro-N-({1-[(2R)-4-(hydroxyamino)-4-oxo-1-(quinolin-7-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Liang, W.G, Deprez, R, Bosc, D, Tang, W. | Deposit date: | 2020-09-07 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of human insulin degrading enzyme (IDE) in complex with compound 4 To Be Published
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7K1E
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![BU of 7k1e by Molmil](/molmil-images/mine/7k1e) | Crystal structure of human insulin degrading enzyme (IDE) in complex with compound BDM_88646 | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 3,4-difluoro-N-[(1S)-1-{1-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}ethyl]benzamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Liang, W.G, Deprez, R, Bosc, D, Tang, W. | Deposit date: | 2020-09-07 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of human insulin degrading enzyme (IDE) in complex with compound 3 To Be Published
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3QXY
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![BU of 3qxy by Molmil](/molmil-images/mine/3qxy) | Human SETD6 in complex with RelA Lys310 | Descriptor: | 1,2-ETHANEDIOL, N-lysine methyltransferase SETD6, S-ADENOSYLMETHIONINE, ... | Authors: | Chang, Y, Levy, D, Horton, J.R, Peng, J, Zhang, X, Gozani, O, Cheng, X. | Deposit date: | 2011-03-02 | Release date: | 2011-05-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structural basis of SETD6-mediated regulation of the NF-kB network via methyl-lysine signaling. Nucleic Acids Res., 39, 2011
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3QYP
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![BU of 3qyp by Molmil](/molmil-images/mine/3qyp) | Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, glu47asn mutant complexed with calcium and phosphate | Descriptor: | CALCIUM ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-03-03 | Release date: | 2011-04-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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3QUC
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![BU of 3quc by Molmil](/molmil-images/mine/3quc) | Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, glu47asn mutant complexed with sulfate | Descriptor: | INORGANIC PYROPHOSPHATASE, SULFATE ION | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-02-23 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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3RVB
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![BU of 3rvb by Molmil](/molmil-images/mine/3rvb) | The structure of HCV NS3 helicase (Heli-80) bound with inhibitor ITMN-3479 | Descriptor: | CHLORIDE ION, MAGNESIUM ION, RNA helicase, ... | Authors: | Mather, O, Cheng, R, Schonfield, D, Barker, J. | Deposit date: | 2011-05-06 | Release date: | 2014-09-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The structure of HCV NS3 helicase with inhibitor ITMN-3479 To be Published
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