5Z3N
 
 | | Structure of large fragment of DNA Polymerase I from Thermus aquaticus Host-Guest complex with the unnatural base 5fC pair with dA | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*AP*AP*AP*CP*GP*GP*CP*GP*CP*CP*GP*(5FC)P*GP*GP*TP*C)-3'), DNA (5'-D(*GP*AP*CP*CP*AP*CP*GP*GP*CP*GP*CP*(DOC))-3'), ... | | Authors: | Zeng, H, Mondal, M, Song, R.Y, Zhang, J, Xia, B, Gao, Y.Q, Yi, C.Q. | | Deposit date: | 2018-01-08 | | Release date: | 2018-11-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Unnatural Cytosine Bases Recognized as Thymines by DNA Polymerases by the Formation of the Watson-Crick Geometry.
Angew. Chem. Int. Ed. Engl., 58, 2019
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3ETA
 | | Kinase domain of insulin receptor complexed with a pyrrolo pyridine inhibitor | | Descriptor: | 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea, insulin receptor, kinase domain | | Authors: | Patnaik, S, Stevens, K, Gerding, R, Deanda, F, Shotwell, B, Tang, J, Hamajima, T, Nakamura, H, Leesnitzer, A, Hassell, A, Shewchuk, L, Kumar, R, Lei, H, Chamberlain, S. | | Deposit date: | 2008-10-07 | | Release date: | 2009-05-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of 3,5-disubstituted-1H-pyrrolo[2,3-b]pyridines as potent inhibitors of the insulin-like growth factor-1 receptor (IGF-1R) tyrosine kinase.
Bioorg.Med.Chem.Lett., 19, 2009
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4GT3
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5EA4
 | | Crystal Structure of Inhibitor JNJ-49153390 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-[[5-bromanyl-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-imidazo[4,5-c]pyridin-2-one, Fusion glycoprotein F0, ... | | Authors: | Battles, M.B, McLellan, J.S, Arnoult, E, Roymans, D, Langedijk, J.P. | | Deposit date: | 2015-10-15 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular mechanism of respiratory syncytial virus fusion inhibitors.
Nat.Chem.Biol., 12, 2016
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5EA3
 | | Crystal Structure of Inhibitor JNJ-2408068 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol, Fusion glycoprotein F0, ... | | Authors: | Battles, M.B, McLellan, J.S, Arnoult, E, Langedijk, J.P, Roymans, D. | | Deposit date: | 2015-10-15 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Molecular mechanism of respiratory syncytial virus fusion inhibitors.
Nat.Chem.Biol., 12, 2016
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7JVD
 | | Fab of 5.6 monoclonal mouse IgG1 co-crystallized with the trisaccharide form of serotype 3 pneumococcal capsular polysaccharide | | Descriptor: | 5.6 Fab heavy chain, 5.6 Fab light chain, beta-D-glucopyranose-(1-3)-beta-D-glucopyranuronic acid-(1-4)-beta-D-glucopyranose | | Authors: | Ozdilek, A, Huang, J, Paschall, A.V, Babb, R, Middleton, D.R, Duke, J.A, Pirofski, L, Mousa, J.J, Avci, F.Y. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A Structural Model for the Ligand Binding of Pneumococcal Serotype 3 Capsular Polysaccharide-Specific Protective Antibodies.
Mbio, 12, 2021
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6BLI
 | | RSV G peptide bound to Fab CB002.5 | | Descriptor: | CB002.5 Fab Heavy Chain, CB002.5 Fab Light Chain, Major surface glycoprotein G | | Authors: | Jones, H.G, McLellan, J.S, Langedijk, J.P. | | Deposit date: | 2017-11-10 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structural basis for recognition of the central conserved region of RSV G by neutralizing human antibodies.
PLoS Pathog., 14, 2018
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3TKZ
 | | Structure of the SHP-2 N-SH2 domain in a 1:2 complex with RVIpYFVPLNR peptide | | Descriptor: | PROTEIN (RVIpYFVPLNR peptide), Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Zhang, Y, Zhang, J, Yuan, C, Hard, R.L, Park, I.H, Li, C, Bell, C.E, Pei, D. | | Deposit date: | 2011-08-29 | | Release date: | 2011-10-26 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Simultaneous binding of two peptidyl ligands by a SRC homology 2 domain.
Biochemistry, 50, 2011
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4KMP
 | | Structure of XIAP-BIR3 and inhibitor | | Descriptor: | (2S,2'S)-N,N'-[(6,6'-difluoro-1H,1'H-2,2'-biindole-3,3'-diyl)bis{methanediyl[(2R,4S)-4-hydroxypyrrolidine-2,1-diyl][(2S)-1-oxobutane-1,2-diyl]}]bis[2-(methylamino)propanamide], E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Li, X, Wang, J, Condon, S.M, Shi, Y. | | Deposit date: | 2013-05-08 | | Release date: | 2014-05-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure of XIAP-BIR3 and inhibitor
To be Published
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3TL0
 | | Structure of SHP2 N-SH2 domain in complex with RLNpYAQLWHR peptide | | Descriptor: | RLNpYAQLWHR peptide, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Zhang, Y, Zhang, J, Yuan, C, Hard, R.L, Park, I.H, Li, C, Bell, C.E, Pei, D. | | Deposit date: | 2011-08-29 | | Release date: | 2011-09-28 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Simultaneous binding of two peptidyl ligands by a SRC homology 2 domain.
Biochemistry, 50, 2011
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3RNM
 | | The crystal structure of the subunit binding of human dihydrolipoamide transacylase (E2b) bound to human dihydrolipoamide dehydrogenase (E3) | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, BETA-MERCAPTOETHANOL, Dihydrolipoyl dehydrogenase, ... | | Authors: | Brautigam, C.A, Wynn, R.M, Chuang, J.C, Young, B.B, Chuang, D.T. | | Deposit date: | 2011-04-22 | | Release date: | 2011-05-04 | | Last modified: | 2011-07-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and Thermodynamic Basis for Weak Interactions between Dihydrolipoamide Dehydrogenase and Subunit-binding Domain of the Branched-chain {alpha}-Ketoacid Dehydrogenase Complex.
J.Biol.Chem., 286, 2011
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7EKZ
 | | Structural and functional insights into Hydra Actinoporin-Like Toxin 1 (HALT-1) | | Descriptor: | FORMIC ACID, GLYCEROL, HALT-1 | | Authors: | Ker, D.S, Sha, X.H, Jonet, M.A, Hwang, J.S, Ng, C.L. | | Deposit date: | 2021-04-07 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Structural and functional analysis of Hydra Actinoporin-Like Toxin 1 (HALT-1).
Sci Rep, 11, 2021
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4J2E
 | | RB69 DNA Polymerase L415M Ternary Complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*GP*CP*GP*GP*AP*CP*TP*GP*CP*TP*TP*AP*G)-3'), ... | | Authors: | Xia, S, Wang, J, Konigsberg, W.H. | | Deposit date: | 2013-02-04 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Alteration in the cavity size adjacent to the active site of RB69 DNA polymerase changes its conformational dynamics.
Nucleic Acids Res., 41, 2013
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4QJH
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4J2A
 | | RB69 DNA Polymerase L415A Ternary Complex | | Descriptor: | CALCIUM ION, DNA (5'-D(*GP*CP*GP*GP*AP*CP*TP*GP*CP*TP*TP*AP*C)-3'), DNA (5'-D(*TP*CP*GP*AP*GP*TP*AP*AP*GP*CP*AP*GP*TP*CP*CP*GP*CP*G)-3'), ... | | Authors: | Xia, S, Wang, J, Konigsberg, W.H. | | Deposit date: | 2013-02-04 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Alteration in the cavity size adjacent to the active site of RB69 DNA polymerase changes its conformational dynamics.
Nucleic Acids Res., 41, 2013
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6KHR
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3SPZ
 | | DNA Polymerase(L415A/L561A/S565G/Y567A) Ternary Complex with dUpCpp Opposite dA (Ca2+) | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine, 5'-D(*GP*CP*GP*GP*AP*CP*TP*GP*CP*TP*TP*AP*C)-3', 5'-D(P*GP*AP*GP*TP*AP*AP*GP*CP*AP*GP*TP*CP*CP*GP*CP*G)-3', ... | | Authors: | Xia, S, Konigsberg, W.H, Wang, J. | | Deposit date: | 2011-07-04 | | Release date: | 2011-10-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structural Insights into Complete Metal Ion Coordination from Ternary Complexes of B Family RB69 DNA Polymerase.
Biochemistry, 50, 2011
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4KMN
 | | Structure of cIAP1-BIR3 and inhibitor | | Descriptor: | (2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-difluoro-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-yl}methyl)-1H,1'H-2,2'-biindol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl}-2-(methylamino)propanamide, Baculoviral IAP repeat-containing protein 2, PHOSPHATE ION, ... | | Authors: | Li, X, Wang, J, Condon, S.M, Shi, Y. | | Deposit date: | 2013-05-08 | | Release date: | 2014-05-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.523 Å) | | Cite: | Structure of cIAP1-BIR3 and inhibitor
To be Published
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6LU5
 | | Crystal structure of BPTF-BRD with ligand DCBPin5 bound | | Descriptor: | 6-(1H-indol-5-yl)-N-methyl-2-methylsulfonyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | | Authors: | Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C. | | Deposit date: | 2020-01-25 | | Release date: | 2021-04-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.86527729 Å) | | Cite: | Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins
To Be Published
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6LU6
 | | Crystal structure of BPTF-BRD with ligand DCBPin5-2 bound | | Descriptor: | 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | | Authors: | Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C. | | Deposit date: | 2020-01-26 | | Release date: | 2021-04-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.970063 Å) | | Cite: | Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins
To Be Published
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4MPC
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS2 | | Descriptor: | 4-(isoindolin-2-ylsulfonyl)benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, ... | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Tambar, U.K, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2013-09-12 | | Release date: | 2014-01-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Structure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket.
J.Biol.Chem., 289, 2014
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6BLH
 | | RSV G central conserved region bound to Fab CB017.5 | | Descriptor: | 1,2-ETHANEDIOL, Fab CB017.5 heavy chain, Fab CB017.5 light chain, ... | | Authors: | Jones, H.G, McLellan, J.S, Langedijk, J.P. | | Deposit date: | 2017-11-10 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for recognition of the central conserved region of RSV G by neutralizing human antibodies.
PLoS Pathog., 14, 2018
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3PKJ
 | | Human SIRT6 crystal structure in complex with 2'-N-Acetyl ADP ribose | | Descriptor: | NAD-dependent deacetylase sirtuin-6, SULFATE ION, UNKNOWN ATOM OR ION, ... | | Authors: | Pan, P.W, Dong, A, Qiu, W, Loppnau, P, Wang, J, Ravichandran, M, Walker, J.R, Bountra, C, Weigelt, J, Arrowsmith, C.H, Min, J, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-11-11 | | Release date: | 2011-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure and biochemical functions of SIRT6.
J.Biol.Chem., 286, 2011
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3B9J
 | | Structure of Xanthine Oxidase with 2-hydroxy-6-methylpurine | | Descriptor: | 6-methyl-3,9-dihydro-2H-purin-2-one, CALCIUM ION, DIOXOTHIOMOLYBDENUM(VI) ION, ... | | Authors: | Pauff, J.M, Zhang, J, Bell, C.E, Hille, R. | | Deposit date: | 2007-11-05 | | Release date: | 2007-12-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Substrate orientation in xanthine oxidase: crystal structure of enzyme in reaction with 2-hydroxy-6-methylpurine.
J.Biol.Chem., 283, 2008
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6BZ3
 | | Complex structure of FAK FAT domain and DCC P3 motif | | Descriptor: | CALCIUM ION, Focal adhesion kinase 1, Netrin receptor DCC | | Authors: | Xu, S, Wang, J.-H. | | Deposit date: | 2017-12-22 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.497 Å) | | Cite: | The binding of DCC-P3 motif and FAK-FAT domain mediates the initial step of netrin-1/DCC signaling for axon attraction.
Cell Discov, 4, 2018
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