8DX3
 
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 3-bromobenzylamine in the thumb subdomain | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-bromophenyl)methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXJ
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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9C5D
 | | E. coli peptidyl-prolyl cis-trans isomerase containing (2S,3S)-4-Fluorovaline | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, ACETATE ION, ... | | Authors: | Frkic, R.L, Jackson, C.J. | | Deposit date: | 2024-06-06 | | Release date: | 2024-10-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 1.3 angstrom Crystal Structure of E. coli Peptidyl-Prolyl Isomerase B with Uniform Substitution of Valine by (2 S ,3 S )-4-Fluorovaline Reveals Structure Conservation and Multiple Staggered Rotamers of CH 2 F Groups.
Biochemistry, 63, 2024
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6VOE
 | | HIV-1 wild type protease with GRL-019-17A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand and a aminobenzothiazole(Abt)-based P2'-ligand | | Descriptor: | (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2020-01-30 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies.
J.Med.Chem., 63, 2020
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6Q3X
 | | Structure of human galactokinase in complex with galactose and 2'-(benzo[d]oxazol-2-ylamino)-7',8'-dihydro-1'H-spiro[cyclohexane-1,4'-quinazolin]-5'(6'H)-one | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Bezerra, G.A, Mackinnon, S, Zhang, M, Foster, W, Bailey, H, Arrowsmith, C, Edwards, A, Bountra, C, Lai, K, Yue, W.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-04 | | Release date: | 2020-07-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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6QAS
 | | Crystal structure of ULK1 in complexed with PF-03814735 | | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, GLYCEROL, ... | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-19 | | Release date: | 2019-02-27 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Biochem.J., 476, 2019
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6QAV
 | | Crystal structure of ULK2 in complexed with MRT68921 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, SODIUM ION, ... | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-19 | | Release date: | 2019-02-27 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Biochem.J., 476, 2019
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8FCE
 | | HIV-1 Reverse Transcriptase in complex with 7-membered bicyclic core NNRTI | | Descriptor: | 4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile, L(+)-TARTARIC ACID, p51 RT, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2022-12-01 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Design and Synthesis of Novel HIV-1 NNRTIs with Bicyclic Cores and with Improved Physicochemical Properties.
J.Med.Chem., 66, 2023
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8F0F
 | | HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-11-02 | | Release date: | 2023-02-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies.
Bioorg.Med.Chem.Lett., 83, 2023
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8WG0
 | | Crystal structure of GH97 glucodextranase from Flavobacterium johnsoniae in complex with glucose | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Candidate alpha-glucosidase Glycoside hydrolase family 97, ... | | Authors: | Kurata, R, Nakamura, S, Miyazaki, T. | | Deposit date: | 2023-09-20 | | Release date: | 2024-05-08 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural insights into alpha-(1→6)-linkage preference of GH97 glucodextranase from Flavobacterium johnsoniae.
Febs J., 291, 2024
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8ZEM
 | | Crystal Structure of NLRP3 NACHT domain in complex with NP3-1 | | Descriptor: | 1-[5-[2,3-bis(chloranyl)phenyl]-2,3-dihydro-1~{H}-inden-4-yl]-3-[4-(2-oxidanylpropan-2-yl)thiophen-2-yl]sulfonyl-urea, ADENOSINE-5'-DIPHOSPHATE, NACHT, ... | | Authors: | Shi, C, Liu, Z.M. | | Deposit date: | 2024-05-06 | | Release date: | 2024-10-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Deep-Learning-Driven Discovery of SN3-1, a Potent NLRP3 Inhibitor with Therapeutic Potential for Inflammatory Diseases.
J.Med.Chem., 67, 2024
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6YUW
 | | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 454 | | Descriptor: | 1-(cyclopropylmethyl)-2,5-dimethyl-pyrrole-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Ruza, R.R, Hillier, J, Jones, E.Y. | | Deposit date: | 2020-04-27 | | Release date: | 2020-05-06 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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6YTI
 | | CLK1 bound with ETH1610 (Cpd 17) | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase CLK1, methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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8RBL
 | | Crystal structure of Mycobacterium tuberculosis MmaA1 with S-adenosyl homocysteine | | Descriptor: | 1,2-ETHANEDIOL, Mycolic acid methyltransferase MmaA1, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Kobakhidze, G, Wachelder, L, Chaudhary, B, Mazumdar, P.A, Madhurantakam, C, Dong, G. | | Deposit date: | 2023-12-04 | | Release date: | 2024-12-11 | | Last modified: | 2025-06-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structures of the mycolic acid methyl transferase 1 (MmaA1) from Mycobacterium tuberculosis in the apo-form and in complex with different cofactors reveal unique features for substrate binding.
J.Biomol.Struct.Dyn., 2025
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8RBD
 | | Crystal structure of Mycobacterium tuberculosis MmaA1 with Sinefungin (SFG) | | Descriptor: | 1,2-ETHANEDIOL, Mycolic acid methyltransferase MmaA1, SINEFUNGIN, ... | | Authors: | Kobakhidze, G, Wachelder, L, Chaudhary, B, Mazumdar, P.A, Madhurantakam, C, Dong, G. | | Deposit date: | 2023-12-04 | | Release date: | 2024-12-11 | | Last modified: | 2025-06-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structures of the mycolic acid methyl transferase 1 (MmaA1) from Mycobacterium tuberculosis in the apo-form and in complex with different cofactors reveal unique features for substrate binding.
J.Biomol.Struct.Dyn., 2025
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8U6H
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-(2-(3-acryloyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxy)-4-chlorophenoxy)-5-chlorobenzonitrile (JLJ744), a non-nucleoside inhibitor | | Descriptor: | 3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Prucha, G, Carter, Z, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-09-13 | | Release date: | 2023-11-15 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
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8ROU
 | | Human Carbonic Anhydrase II in complex with biguanide derivative inhibitor 1-carbamimidamido-N-[(4 sulfamoylphenyl)methyl]methanimidamide | | Descriptor: | 1-carbamimidoyl-3-[(4-sulfamoylphenyl)methyl]guanidine, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Carbonic anhydrase 2, ... | | Authors: | Baroni, C, Ferraroni, M. | | Deposit date: | 2024-01-12 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Human Carbonic Anhydrase II in complex with biguanide derivative inhibitor 1-carbamimidamido-N-[(4 sulfamoylphenyl)methyl]methanimidamide
To Be Published
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7P9A
 | | Structure of cyclohex-1-ene-1-carboxyl-CoA dehydrogenase complexed with cyclohex-1,5-diene-1-carboxyl-CoA | | Descriptor: | 1,5 Dienoyl-CoA, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Ermler, U, Weidenweber, S, Boll, M. | | Deposit date: | 2021-07-26 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Basis of Cyclic 1,3-Diene Forming Acyl-Coenzyme A Dehydrogenases.
Chembiochem, 22, 2021
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7RSY
 | | HIV-1 gp120 complex with CJF-III-049-R | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 gp120 Clade C1086, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3R)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide | | Authors: | Liang, S, Hendrickson, W.A. | | Deposit date: | 2021-08-12 | | Release date: | 2022-06-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification of gp120 Residue His105 as a Novel Target for HIV-1 Neutralization by Small-Molecule CD4-Mimics.
Acs Med.Chem.Lett., 12, 2021
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6X5T
 | | Human Alpha-1,6-fucosyltransferase (FUT8) bound to GDP and A3-Asn | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-(1,6)-fucosyltransferase, GLYCEROL, ... | | Authors: | Kadirvelraj, R, Wood, Z.A. | | Deposit date: | 2020-05-26 | | Release date: | 2020-10-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Characterizing human alpha-1,6-fucosyltransferase (FUT8) substrate specificity and structural similarities with related fucosyltransferases.
J.Biol.Chem., 295, 2020
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6ZLN
 | | CLK1 bound with GW807982X (Cpd 8) | | Descriptor: | 1,2-ETHANEDIOL, 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine, Dual specificity protein kinase CLK1 | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-06-30 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6ZJ5
 | | Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with GlcDMJ and hexatungstotellurate(VI) TEW | | Descriptor: | 1-DEOXYMANNOJIRIMYCIN, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6-tungstotellurate(VI), ... | | Authors: | Sobala, L.F, Fernandes, P.Z, Hakki, Z, Thompson, A.J, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | | Deposit date: | 2020-06-27 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.269 Å) | | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8FM0
 | | HIV-1 gp120 complex with CJF-III-214 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM4
 | | HIV-1 gp120 complex with CJF-IV-047 | | Descriptor: | 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120 | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FLZ
 | | HIV-1 gp120 complex with CJF-III-049-S | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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