8JTW
| hOCT1 in complex with nb5660 in inward facing partially open 1 conformation | Descriptor: | Solute carrier family 22 member 1, nanobody 56 | Authors: | Zhang, S, Zhu, A, Kong, F, Chen, J, Lan, B, He, G, Gao, K, Cheng, L, Yan, C, Chen, L, Liu, X. | Deposit date: | 2023-06-22 | Release date: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.23 Å) | Cite: | Structural insights into human organic cation transporter 1 transport and inhibition. Cell Discov, 10, 2024
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8JTX
| hOCT1 in complex with nb5660 in inward facing fully open conformation | Descriptor: | Solute carrier family 22 member 1, nanobody 56 | Authors: | Zhang, S, Zhu, A, Kong, F, Chen, J, Lan, B, He, G, Gao, K, Cheng, L, Yan, C, Chen, L, Liu, X. | Deposit date: | 2023-06-22 | Release date: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.28 Å) | Cite: | Structural insights into human organic cation transporter 1 transport and inhibition. Cell Discov, 10, 2024
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6M8Y
| PSEUDOMONAS SERINE-CARBOXYL PROTEINASE (SEDOLISIN) COMPLEXED WITH THE INHIBITOR AIPF | Descriptor: | AIPF PEPTIDE INHIBITOR, CALCIUM ION, CHLORIDE ION, ... | Authors: | Wlodawer, A, Li, M, Gustchina, A, Dauter, Z, Uchida, K, Oyama, H, Goldfarb, N.E, Dunn, B.M, Oda, K. | Deposit date: | 2018-08-22 | Release date: | 2018-10-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Inhibitor complexes of the Pseudomonas serine-carboxyl proteinase Biochemistry, 40, 2001
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6Y4W
| Crystal structure of p38 in complex with SR69 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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8JTZ
| hOCT1 in complex with spironolactone in outward facing partially occluded conformation | Descriptor: | SPIRONOLACTONE, Solute carrier family 22 member 1 | Authors: | Zhang, S, Zhu, A, Kong, F, Chen, J, Lan, B, He, G, Gao, K, Cheng, L, Yan, C, Chen, L, Liu, X. | Deposit date: | 2023-06-22 | Release date: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.27 Å) | Cite: | Structural insights into human organic cation transporter 1 transport and inhibition. Cell Discov, 10, 2024
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8JTY
| hOCT1 in complex with nb5660 in inward facing partially open 2 conformation | Descriptor: | Solute carrier family 22 member 1, nanobody 56 | Authors: | Zhang, S, Zhu, A, Kong, F, Chen, J, Lan, B, He, G, Gao, K, Cheng, L, Yan, C, Chen, L, Liu, X. | Deposit date: | 2023-06-22 | Release date: | 2024-03-27 | Last modified: | 2024-10-09 | Method: | ELECTRON MICROSCOPY (3.26 Å) | Cite: | Structural insights into human organic cation transporter 1 transport and inhibition. Cell Discov, 10, 2024
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8W00
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6Y5T
| Crystal structure of savinase at room temperature | Descriptor: | CALCIUM ION, SODIUM ION, Subtilisin Savinase | Authors: | Wu, S, Moroz, O, Turkenburg, J, Nielsen, J.E, Wilson, K.S, Teilum, K. | Deposit date: | 2020-02-25 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Conformational heterogeneity of Savinase from NMR, HDX-MS and X-ray diffraction analysis. Peerj, 8, 2020
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8VZZ
| Q108K:K40L:T51V:T53S:Y19W:R58W mutant of hCRBPII bound to synthetic fluorophore TD-1V | Descriptor: | (2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal, ACETATE ION, Retinol-binding protein 2 | Authors: | Nosssoni, Z, Bingham, C.R, Geiger, J.H, Borhan, B. | Deposit date: | 2024-02-13 | Release date: | 2024-04-03 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Regulation of Absorption and Emission in a Protein/Fluorophore Complex. Acs Chem.Biol., 19, 2024
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6Y6F
| Crystal structure of STK17B (DRAK2) in complex with PKIS43 | Descriptor: | 1,2-ETHANEDIOL, 2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Drewry, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-26 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation. J.Med.Chem., 63, 2020
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6MBQ
| Crystal structure of Mg-free wild-type KRAS (2-166) bound to GMPPNP in the state 1 conformation | Descriptor: | 1,2-ETHANEDIOL, GTPase KRas, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Dharmaiah, S, Davies, D.R, Abendroth, J, Gillette, W.G, Stephen, A.G, Simanshu, D.K. | Deposit date: | 2018-08-30 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structures of N-terminally processed KRAS provide insight into the role of N-acetylation. Sci Rep, 9, 2019
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6Y6N
| Structure of mature activin A with small molecule 2 | Descriptor: | (3~{R})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION | Authors: | McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M. | Deposit date: | 2020-02-26 | Release date: | 2021-01-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion Chem Sci, 11, 2020
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8VZY
| Q108K:K40L:T51V:T53S:R58Y mutant of hCRBPII bound to synthetic fluorophore TD-1V | Descriptor: | (2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal, ACETATE ION, Retinol-binding protein 2 | Authors: | Nossoni, Z, Bingham, C.R, Geiger, J.H, Borhan, B. | Deposit date: | 2024-02-13 | Release date: | 2024-04-03 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Regulation of Absorption and Emission in a Protein/Fluorophore Complex. Acs Chem.Biol., 19, 2024
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8VZX
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8W02
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6Y7X
| Fragment KCL_771 in complex with MAP kinase p38-alpha | Descriptor: | (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6YPH
| Crystal Structure of CK2alpha with Compound 2 bound | Descriptor: | 4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxidanyl-benzoic acid, Casein kinase II subunit alpha | Authors: | Brear, P, Hyvonen, M. | Deposit date: | 2020-04-16 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha. J.Med.Chem., 63, 2020
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6YPN
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6YPS
| Crystal structure of the cAMP-dependent protein kinase A in complex with 4-hydroxybenzamidine | Descriptor: | 4-oxidanylbenzenecarboximidamide, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2020-04-16 | Release date: | 2020-12-09 | Last modified: | 2020-12-30 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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5Y1I
| The crystal structure of GfsF | Descriptor: | Cytochrome P450, DI(HYDROXYETHYL)ETHER, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Miyanaga, A, Kudo, F, Eguchi, T. | Deposit date: | 2017-07-20 | Release date: | 2017-09-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Substrate Recognition by a Dual-Function P450 Monooxygenase GfsF Involved in FD-891 Biosynthesis Chembiochem, 18, 2017
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8JTV
| hOCT1 in complex with metformin in inward occluded conformation | Descriptor: | Metformin, Solute carrier family 22 member 1 | Authors: | Zhang, S, Zhu, A, Kong, F, Chen, J, Lan, B, He, G, Gao, K, Cheng, L, Yan, C, Chen, L, Liu, X. | Deposit date: | 2023-06-22 | Release date: | 2024-03-27 | Last modified: | 2024-10-09 | Method: | ELECTRON MICROSCOPY (3.77 Å) | Cite: | Structural insights into human organic cation transporter 1 transport and inhibition. Cell Discov, 10, 2024
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8OF5
| Crystal structure of Aurora A 122-403 C290A, N332A, Q335A, C393A bound to ADP | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Miles, J.A, Hammond, K.L.R, Bayliss, R. | Deposit date: | 2023-03-14 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Crystal structure of Aurora A 122-403 C290A, N332A, Q335A, C393A bound to ADP To Be Published
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8WM0
| Crystal structure of TNIK-thiopeptide wTP3 complex | Descriptor: | ADENOSINE, THIOPEPTIDE wTP3, TRAF2 and NCK-interacting protein kinase | Authors: | Hamada, K, Kobayashi, S, Vinogradov, A.A, Zhang, Y, Goto, Y, Suga, H, Ogata, K, Sengoku, T. | Deposit date: | 2023-10-01 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A Compact Reprogrammed Genetic Code for De Novo Discovery of Proteolytically Stable Thiopeptides. J.Am.Chem.Soc., 2024
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6Y6H
| Crystal structure of STK17b (DRAK2) in complex with UNC-AP-194 probe | Descriptor: | 1,2-ETHANEDIOL, 2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Drewry, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-26 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation. J.Med.Chem., 63, 2020
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6Y6O
| Structure of mature activin A with small molecule 42 | Descriptor: | (3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION | Authors: | McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M. | Deposit date: | 2020-02-26 | Release date: | 2021-02-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion Chem Sci, 11, 2020
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