7XEE
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![BU of 7xee by Molmil](/molmil-images/mine/7xee) | Crystal Structure of the Y53F/N55A mutant of LEH complexed with 2-(3-phenyloxetan-3-yl)ethanamine | Descriptor: | 1,2-ETHANEDIOL, 2-(3-phenyloxetan-3-yl)ethanamine, Limonene-1,2-epoxide hydrolase, ... | Authors: | Qu, G, Li, X, Sun, Z.T. | Deposit date: | 2022-03-31 | Release date: | 2023-01-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.877 Å) | Cite: | Rational enzyme design for enabling biocatalytic Baldwin cyclization and asymmetric synthesis of chiral heterocycles. Nat Commun, 13, 2022
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7XEF
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![BU of 7xef by Molmil](/molmil-images/mine/7xef) | Crystal Structure of the Y53F/N55A mutant of LEH complexed with (R)-(1-benzyl-3-phenylpyrrolidin-3-yl)methanol | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Limonene-1,2-epoxide hydrolase, ... | Authors: | Qu, G, Li, X, Sun, Z.T. | Deposit date: | 2022-03-31 | Release date: | 2023-01-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.816 Å) | Cite: | Rational enzyme design for enabling biocatalytic Baldwin cyclization and asymmetric synthesis of chiral heterocycles. Nat Commun, 13, 2022
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7YPG
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6MWY
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![BU of 6mwy by Molmil](/molmil-images/mine/6mwy) | The Prp8 intein of Cryptococcus gattii | Descriptor: | Pre-mRNA-processing-splicing factor 8 | Authors: | Li, Z, Fu, B, Green, C.M, Lang, Y, Zhang, J, Oven, T.S, Li, X, Callahan, B.P, Chaturvedi, S, Belfort, M, Liao, G, Li, H. | Deposit date: | 2018-10-30 | Release date: | 2019-11-06 | Last modified: | 2020-05-20 | Method: | X-RAY DIFFRACTION (2.594 Å) | Cite: | Cisplatin protects mice from challenge ofCryptococcus neoformansby targeting the Prp8 intein. Emerg Microbes Infect, 8, 2019
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6IZO
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![BU of 6izo by Molmil](/molmil-images/mine/6izo) | Crystal structure of DNA polymerase sliding clamp from Caulobacter crescentus | Descriptor: | 1,2-ETHANEDIOL, Beta sliding clamp, DI(HYDROXYETHYL)ETHER | Authors: | Jiang, X, Zhang, L, Teng, M, Li, X. | Deposit date: | 2018-12-20 | Release date: | 2019-11-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Caulobacter crescentus beta sliding clamp employs a noncanonical regulatory model of DNA replication. Febs J., 287, 2020
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2GO4
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![BU of 2go4 by Molmil](/molmil-images/mine/2go4) | Crystal structure of Aquifex aeolicus LpxC complexed with TU-514 | Descriptor: | 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL, CHLORIDE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... | Authors: | Gennadios, H.A, Whittington, D.A, Li, X, Fierke, C.A, Christianson, D.W. | Deposit date: | 2006-04-12 | Release date: | 2006-07-04 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Mechanistic Inferences from the Binding of Ligands to LpxC, a Metal-Dependent Deacetylase Biochemistry, 45, 2006
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6JIR
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![BU of 6jir by Molmil](/molmil-images/mine/6jir) | Crystal structure of C. crescentus beta sliding clamp with PEG bound to putative beta-motif tethering region | Descriptor: | 1,2-ETHANEDIOL, Beta sliding clamp, DI(HYDROXYETHYL)ETHER, ... | Authors: | Jiang, X, Teng, M, Li, X. | Deposit date: | 2019-02-23 | Release date: | 2019-11-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Caulobacter crescentus beta sliding clamp employs a noncanonical regulatory model of DNA replication. Febs J., 287, 2020
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2G5P
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![BU of 2g5p by Molmil](/molmil-images/mine/2g5p) | Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ac | Descriptor: | 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID, Dipeptidyl peptidase 4 | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | Deposit date: | 2006-02-23 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J.Med.Chem., 49, 2006
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2G63
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![BU of 2g63 by Molmil](/molmil-images/mine/2g63) | Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 24b | Descriptor: | Dipeptidyl peptidase 4, METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | Deposit date: | 2006-02-24 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J.Med.Chem., 49, 2006
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2I78
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![BU of 2i78 by Molmil](/molmil-images/mine/2i78) | Crystal structure of human dipeptidyl peptidase IV (DPP IV) complexed with ABT-341, a cyclohexene-constrained phenethylamine inhibitor | Descriptor: | (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE, Dipeptidyl peptidase IV | Authors: | Longenecker, K.L, Pei, Z, Li, X. | Deposit date: | 2006-08-30 | Release date: | 2007-10-09 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of Cyclohexene-constrained Phenethylamine ABT-341, a Highly Potent, Selective, Orally Bioavailable, Safe and Potential Next-generation Dipeptidyl Peptidase IV Inhibitor for the Treatment of Type 2 Diabetes To be Published
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2GO3
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![BU of 2go3 by Molmil](/molmil-images/mine/2go3) | Crystal structure of Aquifex aeolicus LpxC complexed with imidazole. | Descriptor: | CHLORIDE ION, GLYCEROL, IMIDAZOLE, ... | Authors: | Gennadios, H.A, Whittington, D.A, Li, X, Fierke, C.A, Christianson, D.W. | Deposit date: | 2006-04-12 | Release date: | 2006-07-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mechanistic Inferences from the Binding of Ligands to LpxC, a Metal-Dependent Deacetylase Biochemistry, 45, 2006
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6LTR
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![BU of 6ltr by Molmil](/molmil-images/mine/6ltr) | Crystal structure of Cas12i2 ternary complex with single Mg2+ bound in catalytic pocket | Descriptor: | 1,2-ETHANEDIOL, Cas12i2, DNA (35-MER), ... | Authors: | Huang, X, Sun, W, Cheng, Z, Chen, M, Li, X, Wang, J, Sheng, G, Gong, W, Wang, Y. | Deposit date: | 2020-01-23 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Structural basis for two metal-ion catalysis of DNA cleavage by Cas12i2. Nat Commun, 11, 2020
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6LU0
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![BU of 6lu0 by Molmil](/molmil-images/mine/6lu0) | Crystal structure of Cas12i2 ternary complex with 12 nt spacer | Descriptor: | Cas12i2, DNA (5'-D(*GP*CP*CP*GP*CP*TP*TP*TP*CP*TP*T)-3'), DNA (5'-D(*GP*CP*TP*TP*GP*CP*TP*CP*TP*GP*TP*TP*GP*AP*AP*AP*GP*CP*GP*GP*C)-3'), ... | Authors: | Huang, X, Sun, W, Cheng, Z, Chen, M, Li, X, Wang, J, Sheng, G, Gong, W, Wang, Y. | Deposit date: | 2020-01-24 | Release date: | 2020-10-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | Structural basis for two metal-ion catalysis of DNA cleavage by Cas12i2. Nat Commun, 11, 2020
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2GVE
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![BU of 2gve by Molmil](/molmil-images/mine/2gve) | Time-of-Flight Neutron Diffraction Structure of D-Xylose Isomerase | Descriptor: | COBALT (II) ION, Xylose isomerase | Authors: | Katz, A.K, Li, X, Carrell, H.L, Hanson, B.L, Langan, P, Coates, L, Schoenborn, B.P, Glusker, J.P, Bunick, G.J. | Deposit date: | 2006-05-02 | Release date: | 2006-05-16 | Last modified: | 2023-08-30 | Method: | NEUTRON DIFFRACTION (2.2 Å) | Cite: | Locating active-site hydrogen atoms in D-xylose isomerase: Time-of-flight neutron diffraction. Proc.Natl.Acad.Sci.Usa, 103, 2006
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6LTP
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![BU of 6ltp by Molmil](/molmil-images/mine/6ltp) | Crystal structure of Cas12i2 binary complex | Descriptor: | Cas12i2, crRNA (56-mer RNA) | Authors: | Huang, X, Sun, W, Cheng, Z, Chen, M, Li, X, Wang, J, Sheng, G, Gong, W, Wang, Y. | Deposit date: | 2020-01-23 | Release date: | 2020-10-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structural basis for two metal-ion catalysis of DNA cleavage by Cas12i2. Nat Commun, 11, 2020
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6LTU
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![BU of 6ltu by Molmil](/molmil-images/mine/6ltu) | Crystal structure of Cas12i2 ternary complex with double Mg2+ bound in catalytic pocket | Descriptor: | 1,2-ETHANEDIOL, Cas12i2, DNA (35-MER), ... | Authors: | Huang, X, Sun, W, Cheng, Z, Chen, M, Li, X, Wang, J, Sheng, G, Gong, W, Wang, Y. | Deposit date: | 2020-01-23 | Release date: | 2020-10-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Structural basis for two metal-ion catalysis of DNA cleavage by Cas12i2. Nat Commun, 11, 2020
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2G5T
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![BU of 2g5t by Molmil](/molmil-images/mine/2g5t) | Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ag | Descriptor: | 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID, Dipeptidyl peptidase 4 | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | Deposit date: | 2006-02-23 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J.Med.Chem., 49, 2006
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2K3C
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![BU of 2k3c by Molmil](/molmil-images/mine/2k3c) | Structural and Functional Characterization of TM IX of the NHE1 Isoform of the Na+/H+ Exchanger | Descriptor: | TMIX peptide | Authors: | Reddy, T, Ding, J, Li, X, Sykes, B.D, Fliegel, L, Rainey, J.K. | Deposit date: | 2008-05-01 | Release date: | 2008-06-03 | Last modified: | 2020-02-19 | Method: | SOLUTION NMR | Cite: | Structural and Functional Characterization of Transmembrane Segment IX of the NHE1 Isoform of the Na+/H+ Exchanger. J.Biol.Chem., 283, 2008
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4IF2
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![BU of 4if2 by Molmil](/molmil-images/mine/4if2) | |
8JBZ
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![BU of 8jbz by Molmil](/molmil-images/mine/8jbz) | Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 4-androstadiene-3,17- dione | Descriptor: | 3-ketosteroid dehydrogenase, 4-ANDROSTENE-3-17-DIONE, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Hu, Y.L, Li, X, Cheng, X.Y, Song, S.K, Su, Z.D. | Deposit date: | 2023-05-10 | Release date: | 2023-05-31 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.079 Å) | Cite: | Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 4-androstadiene-3,17- dione To Be Published
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8JOJ
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![BU of 8joj by Molmil](/molmil-images/mine/8joj) | Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 9,11-epoxy-17-hydroxypregn-4-ene-3,20-dione actate | Descriptor: | 3-ketosteroid dehydrogenase, 9,11-epoxy-17-hydroxypregn-4-ene-3,20-dione actate, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Hu, Y.L, Li, X, Cheng, X.Y, Song, S.K, Su, Z.D. | Deposit date: | 2023-06-07 | Release date: | 2023-07-12 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.819 Å) | Cite: | Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 9,11-epoxy-17-hydroxypregn-4-ene-3,20-dione actate To Be Published
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7DLY
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![BU of 7dly by Molmil](/molmil-images/mine/7dly) | Crystal structure of Arabidopsis ACS7 mutant in complex with PPG | Descriptor: | (2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid, 1-aminocyclopropane-1-carboxylate synthase 7 | Authors: | Hao, B, Zhang, Y, Li, X, Rao, Z. | Deposit date: | 2020-11-30 | Release date: | 2021-09-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Dual activities of ACC synthase: Novel clues regarding the molecular evolution of ACS genes. Sci Adv, 7, 2021
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7DLW
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![BU of 7dlw by Molmil](/molmil-images/mine/7dlw) | Crystal structure of Arabidopsis ACS7 in complex with PPG | Descriptor: | (2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid, 1-aminocyclopropane-1-carboxylate synthase 7, SULFATE ION | Authors: | Hao, B, Zhang, Y, Li, X, Rao, Z. | Deposit date: | 2020-11-30 | Release date: | 2021-09-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Dual activities of ACC synthase: Novel clues regarding the molecular evolution of ACS genes. Sci Adv, 7, 2021
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7XMW
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![BU of 7xmw by Molmil](/molmil-images/mine/7xmw) | Crystal structure of anti-CRISPR protein AcrVIA2 | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, AcrVIA2, SELENIUM ATOM, ... | Authors: | Yan, X, Li, X, Song, G. | Deposit date: | 2022-04-27 | Release date: | 2023-05-31 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Structure of AcrVIA2 and its binding mechanism to CRISPR-Cas13a. Biochem.Biophys.Res.Commun., 612, 2022
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8KGT
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![BU of 8kgt by Molmil](/molmil-images/mine/8kgt) | |