6R3V
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![BU of 6r3v by Molmil](/molmil-images/mine/6r3v) | Crystal Structure of RhoA-GDP-Pi in Complex with RhoGAP | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Jin, Y. | Deposit date: | 2019-03-21 | Release date: | 2019-05-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A GAP-GTPase-GDP-PiIntermediate Crystal Structure Analyzed by DFT Shows GTP Hydrolysis Involves Serial Proton Transfers. Chemistry, 25, 2019
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5L77
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![BU of 5l77 by Molmil](/molmil-images/mine/5l77) | A glycoside hydrolase mutant with an unreacted activity based probe bound | Descriptor: | (1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-7-[8-[(azanylidene-{4}-azanylidene)amino]octyl]-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Jin, Y, Wu, L, Jiang, J.B, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2016-06-02 | Release date: | 2017-05-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases. Nat. Chem. Biol., 13, 2017
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5M77
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![BU of 5m77 by Molmil](/molmil-images/mine/5m77) | a GH76 family enzyme structure | Descriptor: | 1,2-ETHANEDIOL, 1-thio-alpha-D-mannopyranose-(1-6)-[(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-mannopyranoside, Alpha-1,6-mannanase | Authors: | Jin, Y, Williams, S, Davies, G. | Deposit date: | 2016-10-26 | Release date: | 2017-08-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | An atypical interaction explains the high-affinity of a non-hydrolyzable S-linked 1,6-alpha-mannanase inhibitor. Chem. Commun. (Camb.), 53, 2017
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5AEG
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![BU of 5aeg by Molmil](/molmil-images/mine/5aeg) | A bacterial protein structure in glycoside hydrolase family 31. | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-fluoro-alpha-L-idopyranose, ALPHA-GLUCOSIDASE YIHQ, ... | Authors: | Jin, Y, Speciale, G, Davies, G.J, Williams, S.J, Goddard-Borger, E.D. | Deposit date: | 2015-08-30 | Release date: | 2016-02-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Yihq is a Sulfoquinovosidase that Cleaves Sulfoquinovosyl Diacylglyceride Sulfolipids. Nat.Chem.Biol., 12, 2016
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5AEE
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![BU of 5aee by Molmil](/molmil-images/mine/5aee) | A bacterial protein structure in glycoside hydrolase family 31 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-nitrophenyl alpha-D-6-sulfoquinovoside, ALPHA-GLUCOSIDASE YIHQ, ... | Authors: | Jin, Y, Speciale, G, Davies, G.J, Williams, S.J, Goddard-Borger, E.D. | Deposit date: | 2015-08-28 | Release date: | 2016-02-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Yihq is a Sulfoquinovosidase that Cleaves Sulfoquinovosyl Diacylglyceride Sulfolipids. Nat.Chem.Biol., 12, 2016
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5AED
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![BU of 5aed by Molmil](/molmil-images/mine/5aed) | A bacterial protein structure in glycoside hydrolase family 31 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ALPHA-GLUCOSIDASE YIHQ, CALCIUM ION | Authors: | Jin, Y, Speciale, G, Davies, G.J, Williams, S.J, Goddard-Borger, E.D. | Deposit date: | 2015-08-28 | Release date: | 2016-02-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Yihq is a Sulfoquinovosidase that Cleaves Sulfoquinovosyl Diacylglyceride Sulfolipids. Nat.Chem.Biol., 12, 2016
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5FOO
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![BU of 5foo by Molmil](/molmil-images/mine/5foo) | 6-phospho-beta-glucosidase | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-PHOSPHO-BETA-D GLYCOSIDASE, ... | Authors: | Jin, Y, Kwan, D.H, Withers, S.G, Davies, G.J. | Deposit date: | 2015-11-24 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Chemoenzymatic Synthesis of 6-Phospho-Cyclophellitol as a Novel Probe of 6-Phospho-Beta-Glucosidases. FEBS Lett., 590, 2016
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5G0Q
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![BU of 5g0q by Molmil](/molmil-images/mine/5g0q) | beta-glucuronidase with an activity-based probe (N-alkyl cyclophellitol aziridine) bound | Descriptor: | (1R,2S,3R,4S,5S,6R)-7-(8-AZIDOOCTYL)-3,4,5-TRIHYDROXY-, BETA-GLUCURONIDASE, GLYCEROL | Authors: | Jin, Y, Wu, L, Jiang, J.B, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2016-03-22 | Release date: | 2017-04-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases. Nat. Chem. Biol., 13, 2017
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8P6Q
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![BU of 8p6q by Molmil](/molmil-images/mine/8p6q) | Racemic structure of TNFR1 cysteine-rich domain | Descriptor: | D-TNFR-1 CRD2, SULFATE ION, Tumor necrosis factor-binding protein 1 | Authors: | Lander, A.J, Jin, Y, Luk, L.Y.P. | Deposit date: | 2023-05-28 | Release date: | 2024-01-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Deciphering the Synthetic and Refolding Strategy of a Cysteine-Rich Domain in the Tumor Necrosis Factor Receptor (TNF-R) for Racemic Crystallography Analysis and d-Peptide Ligand Discovery. Acs Bio Med Chem Au, 4, 2024
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8QNZ
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![BU of 8qnz by Molmil](/molmil-images/mine/8qnz) | Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Imipenem | Descriptor: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid, 1-BUTANOL, BROMIDE ION, ... | Authors: | Zhou, Q, He, Y, Jin, Y. | Deposit date: | 2023-09-27 | Release date: | 2023-11-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity. Acs Cent.Sci., 9, 2023
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8PNE
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![BU of 8pne by Molmil](/molmil-images/mine/8pne) | E.coli YihX Wild Type Apo | Descriptor: | Alpha-D-glucose 1-phosphate phosphatase YihX, CALCIUM ION, CHLORIDE ION, ... | Authors: | Zappala, D, Baumann, P, Jin, Y. | Deposit date: | 2023-06-30 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Apo structure of E.coli YihX Wild Type To Be Published
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8PNO
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![BU of 8pno by Molmil](/molmil-images/mine/8pno) | |
7NRJ
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![BU of 7nrj by Molmil](/molmil-images/mine/7nrj) | |
7O5T
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![BU of 7o5t by Molmil](/molmil-images/mine/7o5t) | |
7O5N
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![BU of 7o5n by Molmil](/molmil-images/mine/7o5n) | Crystal Structure of a Class D carbapenemase complexed with Avibactam | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1-BUTANOL, Beta-lactamase, ... | Authors: | Zhou, Q, Zhang, Z, He, Y, Jin, Y. | Deposit date: | 2021-04-09 | Release date: | 2022-04-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity Acs Cent.Sci., 2023
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7O9N
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![BU of 7o9n by Molmil](/molmil-images/mine/7o9n) | |
6YXZ
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![BU of 6yxz by Molmil](/molmil-images/mine/6yxz) | |
6Z14
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![BU of 6z14 by Molmil](/molmil-images/mine/6z14) | Structure of Bifidobacterium bifidum GH20 beta-N-beta-N-acetylhexosaminidase E553Q variant in complex with 4MU-6SGlcNAc-derived oxazoline | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-N-acetylhexosaminidase, NITRATE ION, ... | Authors: | He, Y, Jin, Y, Rizkallah, P, Chen, P. | Deposit date: | 2020-05-12 | Release date: | 2021-05-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Structure and activity of the GH20 beta-N-beta-N-acetylhexosaminidase from Bifidobacterium bifidum To Be Published
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3H5W
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![BU of 3h5w by Molmil](/molmil-images/mine/3h5w) | Crystal structure of the GluR2-ATD in space group P212121 without solvent | Descriptor: | Glutamate receptor 2 | Authors: | Jin, R, Singh, S.K, Gu, S, Furukawa, H, Sobolevsky, A, Zhou, J, Jin, Y, Gouaux, E. | Deposit date: | 2009-04-22 | Release date: | 2009-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.686 Å) | Cite: | Crystal structure and association behaviour of the GluR2 amino-terminal domain. Embo J., 28, 2009
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6GQ3
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![BU of 6gq3 by Molmil](/molmil-images/mine/6gq3) | Human asparagine synthetase (ASNS) in complex with 6-diazo-5-oxo-L-norleucine (DON) at 1.85 A resolution | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-OXO-L-NORLEUCINE, ... | Authors: | Zhu, W, Radadiya, A, Bisson, C, Jin, Y, Nordin, B.E, Imasaki, T, Wenzel, S, Sedelnikova, S.E, Berry, A.H, Nomanbhoy, T.K, Kozarich, J.W, Takagi, Y, Rice, D.W, Richards, N.G.J. | Deposit date: | 2018-06-07 | Release date: | 2019-09-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | High-resolution crystal structure of human asparagine synthetase enables analysis of inhibitor binding and selectivity. Commun Biol, 2, 2019
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3H5V
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![BU of 3h5v by Molmil](/molmil-images/mine/3h5v) | Crystal structure of the GluR2-ATD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glutamate receptor 2 | Authors: | Jin, R, Singh, S.K, Gu, S, Furukawa, H, Sobolevsky, A, Zhou, J, Jin, Y, Gouaux, E. | Deposit date: | 2009-04-22 | Release date: | 2009-06-09 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal structure and association behaviour of the GluR2 amino-terminal domain. Embo J., 28, 2009
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7Q14
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![BU of 7q14 by Molmil](/molmil-images/mine/7q14) | |
7O5Q
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![BU of 7o5q by Molmil](/molmil-images/mine/7o5q) | Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Oxacillin | Descriptor: | (2R,4S)-2-[(1R)-2-butoxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylic acid, (2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo xylic acid, 1-BUTANOL, ... | Authors: | Zhou, Q, He, Y, Jin, Y. | Deposit date: | 2021-04-09 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Oxacillin To Be Published
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8BDP
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![BU of 8bdp by Molmil](/molmil-images/mine/8bdp) | |
6RWZ
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![BU of 6rwz by Molmil](/molmil-images/mine/6rwz) | Structure of Zika virus NS3 helicase in complex with ADP-BeF3 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, MANGANESE (II) ION, ... | Authors: | Ge, M, Molt Jr, R.W, Jenkins, H.T, Blackburn, G.M, Jin, Y, Antson, A.A. | Deposit date: | 2019-06-07 | Release date: | 2020-07-15 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Octahedral Trifluoromagnesate, an Anomalous Metal Fluoride Species, Stabilizes the Transition State in a Biological Motor. Acs Catalysis, 11, 2021
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