6HNQ
 
 | | TarP-6RboP-(CH2)6NH2 | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Probable ss-1,3-N-acetylglucosaminyltransferase, ... | | Authors: | Guo, Y, Stehle, T. | | Deposit date: | 2018-09-17 | | Release date: | 2018-10-24 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity.
Nature, 563, 2018
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6OA0
 | | Structure of human PARG complexed with JA2-9 | | Descriptor: | 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid, Poly(ADP-ribose) glycohydrolase | | Authors: | Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A. | | Deposit date: | 2019-03-15 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Nat Commun, 10, 2019
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6W70
 | | Crystal Structure of apixaban-bound ABLE | | Descriptor: | 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXAMIDE, ACETATE ION, De novo designed ABLE, ... | | Authors: | Polizzi, N.F. | | Deposit date: | 2020-03-18 | | Release date: | 2020-08-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.296 Å) | | Cite: | A defined structural unit enables de novo design of small-molecule-binding proteins.
Science, 369, 2020
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6JK9
 | | Crystal structure of Serratia marcescens Chitinase B complexed with compound 2-8-14 | | Descriptor: | 6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide, Chitinase | | Authors: | Jiang, X, Yang, Q. | | Deposit date: | 2019-02-27 | | Release date: | 2020-02-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.312 Å) | | Cite: | A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.
J.Med.Chem., 63, 2020
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6JR2
 | | ZHD/H242A complex with aZOL | | Descriptor: | (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one, GLYCEROL, POTASSIUM ION, ... | | Authors: | Hu, X.J. | | Deposit date: | 2019-04-02 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure of ZHD complex
To Be Published
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7FX2
 | | Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid | | Descriptor: | 2-{[(3M)-6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid, Fatty acid-binding protein, adipocyte | | Authors: | Ehler, A, Benz, J, Obst, U, Richter, H, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex
To be published
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6C67
 | | Mycobacterium tuberculosis adenosine kinase bound to iodotubercidin | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, Adenosine kinase, GLYCEROL, ... | | Authors: | Crespo, R.A, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2018-01-17 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase.
J.Med.Chem., 62, 2019
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6JR5
 | | ZHD/H242A complex with bZOL | | Descriptor: | (3S,7S,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one, GLYCEROL, Zearalenone hydrolase | | Authors: | Hu, X.J. | | Deposit date: | 2019-04-02 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure of ZHD complex
To Be Published
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6JR9
 | | ZHD/W183F complex with ZEN | | Descriptor: | (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, GLYCEROL, POTASSIUM ION, ... | | Authors: | Hu, X.J. | | Deposit date: | 2019-04-03 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure of ZHD complex
To Be Published
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6TFS
 | | Structure in P3212 form of the PBP/SBP MoaA in complex with glucopinic acid from A.tumefacien R10 | | Descriptor: | (2~{S})-2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid, ABC transporter substrate-binding protein, CHLORIDE ION, ... | | Authors: | Morera, S, Vigouroux, A. | | Deposit date: | 2019-11-14 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Import pathways of the mannityl-opines into the bacterial pathogen Agrobacterium tumefaciens: structural, affinity and in vivo approaches.
Biochem.J., 477, 2020
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5KE2
 | | Crystal structure of SETDB1 Tudor domain in complex with inhibitor XST06472A | | Descriptor: | (3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SETDB1, ... | | Authors: | Dong, A, Iqbal, A, Mader, P, Dobrovetsky, E, Walker, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-09 | | Release date: | 2016-07-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Crystal structure of SETDB1 Tudor domain in complex with inhibitor xst06472a
to be published
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6OOK
 | | CTX-M-14 Beta Lactamase with Compound 3 | | Descriptor: | 3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide, Beta-lactamase, PHOSPHATE ION | | Authors: | Kemp, M, Chen, Y. | | Deposit date: | 2019-04-23 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Empirical Study of Amide-Heteroarene pi-Stacking Interactions Using Reversible Inhibitors of a Bacterial Serine Hydrolase.
Org Chem Front, 6, 2019
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4IOA
 | | Crystal structure of compound 4e bound to large ribosomal subunit (50S) from Deinococcus radiodurans | | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | | Authors: | Han, S, Marr, E.S. | | Deposit date: | 2013-01-07 | | Release date: | 2013-03-06 | | Last modified: | 2013-03-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates.
Bioorg.Med.Chem.Lett., 23, 2013
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5KDF
 | | Inorganic pyrophosphatase from Mycobacterium tuberculosis in complex with inhibitor 6 and inorganic pyrophosphate | | Descriptor: | CALCIUM ION, Inorganic pyrophosphatase, PYROPHOSPHATE 2-, ... | | Authors: | Pang, A.H, Garzan, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2016-06-08 | | Release date: | 2016-09-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of Allosteric and Selective Inhibitors of Inorganic Pyrophosphatase from Mycobacterium tuberculosis.
ACS Chem. Biol., 11, 2016
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7G16
 | | Crystal Structure of human FABP4 in complex with 6-bromo-3-hexyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylic acid | | Descriptor: | (3S,4R)-6-bromo-3-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid, BROMIDE ION, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Hofheinz, W, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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3G5Q
 | | Crystal structure of Thermus thermophilus TrmFO | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, FLAVIN-ADENINE DINUCLEOTIDE, Methylenetetrahydrofolate--tRNA-(uracil-5-)-methyltransferase trmFO | | Authors: | Nishimasu, H, Ishitani, R, Hori, H, Nureki, O. | | Deposit date: | 2009-02-05 | | Release date: | 2009-05-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.102 Å) | | Cite: | Atomic structure of a folate/FAD-dependent tRNA T54 methyltransferase
Proc.Natl.Acad.Sci.USA, 106, 2009
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7FX5
 | | Crystal Structure of human FABP4 in complex with 5-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-4-carboxylic acid | | Descriptor: | 5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Richter, H, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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5KGR
 | | Spin-Labeled T4 Lysozyme Construct I9V1/V131V1 (30 days) | | Descriptor: | CHLORIDE ION, Endolysin, HEXANE-1,6-DIOL, ... | | Authors: | Balo, A.R, Feyrer, H, Ernst, O.P. | | Deposit date: | 2016-06-13 | | Release date: | 2017-02-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.473 Å) | | Cite: | Toward Precise Interpretation of DEER-Based Distance Distributions: Insights from Structural Characterization of V1 Spin-Labeled Side Chains.
Biochemistry, 55, 2016
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6TO2
 | | Crystal structure of CYP154C5 from Nocardia farcinica in complex with 5alpha-Androstan-3-one | | Descriptor: | (5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one, CHLORIDE ION, Cytochrome P450 monooxygenase, ... | | Authors: | Rodriguez, A, Kluenemann, T, Blankenfeldt, W, Schallmey, A. | | Deposit date: | 2019-12-11 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | CYP154C5 Regioselectivity in Steroid Hydroxylation Explored by Substrate Modifications and Protein Engineering*.
Chembiochem, 22, 2021
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4IOC
 | | Crystal structure of compound 4f bound to large ribosomal subunit (50S) from Deinococcus radiodurans | | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | | Authors: | Han, S, Marr, E.S. | | Deposit date: | 2013-01-07 | | Release date: | 2013-03-06 | | Last modified: | 2013-03-20 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates.
Bioorg.Med.Chem.Lett., 23, 2013
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7FXY
 | | Crystal Structure of human FABP4 in complex with (4-chlorophenyl)methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxylate | | Descriptor: | (4-chlorophenyl)methyl 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Kiss, J, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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3KXG
 | | Crystal structure of Z. mays CK2 kinase alpha subunit in complex with the inhibitor 3,4,5,6,7-pentabromo-1H-indazole (K64) | | Descriptor: | 3,4,5,6,7-pentabromo-1H-indazole, Casein kinase II subunit alpha | | Authors: | Papinutto, E, Franchin, C, Battistutta, R. | | Deposit date: | 2009-12-03 | | Release date: | 2010-11-17 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | ATP site-directed inhibitors of protein kinase CK2: an update.
Curr Top Med Chem, 11, 2011
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6T8X
 | | Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide | | Descriptor: | (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide, CHLORIDE ION, ... | | Authors: | Beaumont, E.J, Barker, J. | | Deposit date: | 2019-10-25 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide
To Be Published
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6BKW
 | | BTK complex with compound 12 | | Descriptor: | GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ... | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | Deposit date: | 2017-11-09 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6TG3
 | | Crystal Structure of the PBP/SBP MotA in complex with glucopinic acid from A. tumefaciens B6/R10 | | Descriptor: | (2~{S})-2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid, 1,2-ETHANEDIOL, MotA | | Authors: | Morera, S, Vigouroux, S. | | Deposit date: | 2019-11-14 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Import pathways of the mannityl-opines into the bacterial pathogen Agrobacterium tumefaciens: structural, affinity and in vivo approaches.
Biochem.J., 477, 2020
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