2L65
 
 | | HADDOCK calculated model of the complex of the resistance protein CalC and Calicheamicin-Gamma | | Descriptor: | 2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranose-(1-2)-4-amino-4,6-dideoxy-beta-D-glucopyranose, 2,6-dideoxy-4-thio-beta-D-allopyranose, 3-O-methyl-alpha-L-rhamnopyranose, ... | | Authors: | Singh, S, Markley, J.L, Thorson, J.S, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2010-11-15 | | Release date: | 2011-03-02 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structural insight into the self-sacrifice mechanism of enediyne resistance.
Acs Chem.Biol., 1, 2006
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7MU4
 | | Crystal Structure of HPV L1-directed D24.M01Fab | | Descriptor: | D24.M01 Fab Heavy Chain, D24.M01 Fab Light Chain, DI(HYDROXYETHYL)ETHER | | Authors: | Singh, S, Pancera, M. | | Deposit date: | 2021-05-14 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structural Characterisation of Immune Responses to HPV Vaccination
To Be Published
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1LW7
 | | NADR PROTEIN FROM HAEMOPHILUS INFLUENZAE | | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, TRANSCRIPTIONAL REGULATOR NADR | | Authors: | Singh, S.K, Kurnasov, O.V, Chen, B, Robinson, H, Grishin, N.V, Osterman, A.L, Zhang, H. | | Deposit date: | 2002-05-30 | | Release date: | 2002-08-07 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of Haemophilus influenzae NadR protein. A bifunctional enzyme endowed with NMN adenyltransferase and ribosylnicotinimide kinase activities.
J.Biol.Chem., 277, 2002
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6K16
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8U0N
 | | Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to 2-cyclopentylideneethyl monophosphate and ADP | | Descriptor: | 2-cyclopentylideneethyl dihydrogen phosphate, ADENOSINE-5'-DIPHOSPHATE, Isopentenyl phosphate kinase | | Authors: | Singh, S, Thomas, L.M, Johnson, B.P, Brown, S. | | Deposit date: | 2023-08-29 | | Release date: | 2024-02-21 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ternary complexes of isopentenyl phosphate kinase from Thermococcus paralvinellae reveal molecular determinants of non-natural substrate specificity.
Proteins, 92, 2024
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8U0L
 | | Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to (E)-But-2-en-1-yl monophosphate and ADP | | Descriptor: | (2E)-but-2-en-1-yl dihydrogen phosphate, ADENOSINE-5'-DIPHOSPHATE, Isopentenyl phosphate kinase | | Authors: | Singh, S, Thomas, L.M, Johnson, B.P, Brown, S. | | Deposit date: | 2023-08-29 | | Release date: | 2024-02-21 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Ternary complexes of isopentenyl phosphate kinase from Thermococcus paralvinellae reveal molecular determinants of non-natural substrate specificity.
Proteins, 92, 2024
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8U0M
 | | Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to (E)-2-methylbut-2-en-1-yl monophosphate and ATP | | Descriptor: | (2E)-2-methylbut-2-en-1-yl dihydrogen phosphate, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Singh, S, Thomas, L.M, Johnson, B.P, Brown, S. | | Deposit date: | 2023-08-29 | | Release date: | 2024-02-21 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Ternary complexes of isopentenyl phosphate kinase from Thermococcus paralvinellae reveal molecular determinants of non-natural substrate specificity.
Proteins, 92, 2024
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8U0K
 | | Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to DMAP and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Dimethylallyl monophosphate, Isopentenyl phosphate kinase | | Authors: | Singh, S, Thomas, L.M, Johnson, B.P, Brown, S. | | Deposit date: | 2023-08-29 | | Release date: | 2024-02-21 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ternary complexes of isopentenyl phosphate kinase from Thermococcus paralvinellae reveal molecular determinants of non-natural substrate specificity.
Proteins, 92, 2024
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6XQW
 | | Crystal Structure of MaliM03 Fab in complex with Pfmsp1-19 | | Descriptor: | MaliM03 Fab Heavy Chain, MaliM03 Fab Light Chain, Pfmsp1-19 | | Authors: | Singh, S, Pancera, M. | | Deposit date: | 2020-07-10 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.991 Å) | | Cite: | Multimeric antibodies from antigen-specific human IgM+ memory B cells restrict Plasmodium parasites.
J.Exp.Med., 218, 2021
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6VJN
 | | Structure of NHP D11A.B5Fab in complex with 16055 V2b peptide | | Descriptor: | D11A.B5 Fab Heavy chain, D11A.B5 Fab Light chain, SODIUM ION, ... | | Authors: | Singh, S, Liban, T.J, Pancera, M. | | Deposit date: | 2020-01-16 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structurally related but genetically unrelated antibody lineages converge on an immunodominant HIV-1 Env neutralizing determinant following trimer immunization.
Plos Pathog., 17, 2021
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6WAS
 | | Structure of D19.PA8 Fab in complex with 1FD6 16055 V1V2 scaffold | | Descriptor: | 1FD6 16055 V1V2 scaffold, 2-acetamido-2-deoxy-beta-D-glucopyranose, GN1_PA8 Fab Heavy chain, ... | | Authors: | Singh, S, Liban, T.J, Pancera, M. | | Deposit date: | 2020-03-26 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.904 Å) | | Cite: | Structurally related but genetically unrelated antibody lineages converge on an immunodominant HIV-1 Env neutralizing determinant following trimer immunization.
Plos Pathog., 17, 2021
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6U9U
 | | Structure of GM9_TH8seq732127 FAB | | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, GM9_TH8seq732127 FAB heavy chain, ... | | Authors: | Singh, S, Liban, T.J, Pancera, M. | | Deposit date: | 2019-09-09 | | Release date: | 2019-11-06 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Extensive dissemination and intraclonal maturation of HIV Env vaccine-induced B cell responses.
J.Exp.Med., 217, 2020
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6MRO
 | | Crystal structure of methyl transferase from Methanosarcina acetivorans at 1.6 Angstroms resolution, Northeast Structural Genomics Consortium (NESG) Target MvR53. | | Descriptor: | CALCIUM ION, CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Singh, S, Forouhar, F, Wang, C, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2018-10-15 | | Release date: | 2018-10-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of a methyl transferase from Methanosarcina acetivorans at 1.6 Angstroms resolution.
To Be Published
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7MX8
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7MYT
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6VBU
 | | Structure of the bovine BBSome complex | | Descriptor: | BBS1 domain-containing protein, Bardet-Biedl syndrome 18 protein, Bardet-Biedl syndrome 2 protein homolog, ... | | Authors: | Singh, S.K, Gui, M, Koh, F, Yip, M.C.J, Brown, A. | | Deposit date: | 2019-12-19 | | Release date: | 2020-01-29 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structure and activation mechanism of the BBSome membrane protein trafficking complex.
Elife, 9, 2020
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6NLV
 | | Selective inhibition of carbonic anhydrase IX activity, using compound SLC-149, displays limited anticancer effects in breast cancer cell lines | | Descriptor: | 4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Singh, S, McKenna, R. | | Deposit date: | 2019-01-09 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.794 Å) | | Cite: | Inhibition of Carbonic Anhydrase Using SLC-149: Support for a Noncatalytic Function of CAIX in Breast Cancer.
J.Med.Chem., 64, 2021
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6NM0
 | | Selective inhibition of carbonic anhydrase IX activity, using compound SLC-149, displays limited anticancer effects in breast cancer cell lines | | Descriptor: | 4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Singh, S, McKenna, R. | | Deposit date: | 2019-01-10 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Inhibition of Carbonic Anhydrase Using SLC-149: Support for a Noncatalytic Function of CAIX in Breast Cancer.
J.Med.Chem., 64, 2021
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6VBV
 | | Structure of the bovine BBSome:ARL6:GTP complex | | Descriptor: | ADP-ribosylation factor-like protein 6, BBS1 domain-containing protein, Bardet-Biedl syndrome 18 protein, ... | | Authors: | Singh, S.K, Gui, M, Koh, F, Yip, M.C.J, Brown, A. | | Deposit date: | 2019-12-19 | | Release date: | 2020-01-29 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structure and activation mechanism of the BBSome membrane protein trafficking complex.
Elife, 9, 2020
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8HAE
 | | Cryo-EM structure of HACE1 dimer | | Descriptor: | E3 ubiquitin-protein ligase HACE1 | | Authors: | Singh, S, Machida, S, Tulsian, N.K, Choong, Y.K, Ng, J, Shanker, S, Yaochen, L.D, Shi, J, Sivaraman, J, Machida, S. | | Deposit date: | 2022-10-26 | | Release date: | 2023-06-28 | | Last modified: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (4.55 Å) | | Cite: | Structural Basis for the Enzymatic Activity of the HACE1 HECT-Type E3 Ligase Through N-Terminal Helix Dimerization.
Adv Sci, 10, 2023
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8H8X
 | | Cryo-EM structure of HACE1 monomer | | Descriptor: | E3 ubiquitin-protein ligase HACE1 | | Authors: | Singh, S, Machida, S, Tulsian, N.K, Choong, Y.K, Ng, J, Shanker, S, Yaochen, L.D, Shi, J, Sivaraman, J. | | Deposit date: | 2022-10-24 | | Release date: | 2023-06-28 | | Last modified: | 2024-01-10 | | Method: | ELECTRON MICROSCOPY (3.92 Å) | | Cite: | Structural Basis for the Enzymatic Activity of the HACE1 HECT-Type E3 Ligase Through N-Terminal Helix Dimerization.
Adv Sci, 10, 2023
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3GXO
 | | Structure of the Mitomycin 7-O-methyltransferase MmcR with bound Mitomycin A | | Descriptor: | CALCIUM ION, MmcR, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Singh, S, Chang, A, Bingman, C.A, Phillips Jr, G.N, Thorson, J.S. | | Deposit date: | 2009-04-02 | | Release date: | 2010-04-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural characterization of the mitomycin 7-O-methyltransferase.
Proteins, 79, 2011
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2QEI
 | | Crystal structure analysis of LeuT complexed with L-alanine, sodium, and clomipramine | | Descriptor: | 3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE, ALANINE, SODIUM ION, ... | | Authors: | Singh, S.K, Yamashita, A, Gouaux, E. | | Deposit date: | 2007-06-25 | | Release date: | 2007-08-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Antidepressant binding site in a bacterial homologue of neurotransmitter transporters.
Nature, 448, 2007
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6EDA
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-09 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.879 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6ECZ
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-08 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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