5W87
 
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5UT3
 | | JAK2 JH2 in complex with IKK-2 Inhibitor VI | | Descriptor: | 5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE, ACETATE ION, GLYCEROL, ... | | Authors: | Puleo, D.E, Schlessinger, J. | | Deposit date: | 2017-02-14 | | Release date: | 2017-06-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
ACS Med Chem Lett, 8, 2017
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5UT1
 | | JAK2 JH2 in complex with BI-D1870 | | Descriptor: | (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one, GLYCEROL, Tyrosine-protein kinase JAK2 | | Authors: | Puleo, D.E, Schlessinger, J. | | Deposit date: | 2017-02-14 | | Release date: | 2017-06-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
ACS Med Chem Lett, 8, 2017
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5UT6
 | | JAK2 JH2 in complex with a diaminopyrimidine | | Descriptor: | 4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Puleo, D.E, Schlessinger, J. | | Deposit date: | 2017-02-14 | | Release date: | 2017-06-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.645 Å) | | Cite: | JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules.
ACS Med Chem Lett, 8, 2017
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5UT2
 | | JAK2 JH2 in complex with PRT062607 | | Descriptor: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide, ACETATE ION, GLYCEROL, ... | | Authors: | Puleo, D.E, Schlessinger, J. | | Deposit date: | 2017-02-14 | | Release date: | 2017-06-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
ACS Med Chem Lett, 8, 2017
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5USZ
 | | JAK2 JH2 in complex with JNJ-7706621 | | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Puleo, D.E, Schlessinger, J. | | Deposit date: | 2017-02-14 | | Release date: | 2017-06-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.103 Å) | | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
ACS Med Chem Lett, 8, 2017
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5UT4
 | | JAK2 JH2 in complex with NVP-BSK805 | | Descriptor: | 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Puleo, D.E, Schlessinger, J. | | Deposit date: | 2017-02-14 | | Release date: | 2017-06-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules.
ACS Med Chem Lett, 8, 2017
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5USY
 | | JAK2 JH1 in complex with JNJ-7706621 | | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, GLYCEROL, SULFATE ION, ... | | Authors: | Puleo, D.E, Schlessinger, J. | | Deposit date: | 2017-02-14 | | Release date: | 2017-06-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
ACS Med Chem Lett, 8, 2017
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4CCX
 | | ALTERING SUBSTRATE SPECIFICITY AT THE HEME EDGE OF CYTOCHROME C PEROXIDASE | | Descriptor: | CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wilcox, S.K, Jensen, G.M, Fitzgerald, M.M, Mcree, D.E, Goodin, D.B. | | Deposit date: | 1995-03-17 | | Release date: | 1995-07-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Altering substrate specificity at the heme edge of cytochrome c peroxidase.
Biochemistry, 35, 1996
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5UT0
 | | JAK2 JH2 in complex with AT9283 | | Descriptor: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Puleo, D.E, Schlessinger, J. | | Deposit date: | 2017-02-14 | | Release date: | 2017-06-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.102 Å) | | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
ACS Med Chem Lett, 8, 2017
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5UT5
 | | JAK2 JH2 in complex with GLPG0634 | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Puleo, D.E, Schlessinger, J. | | Deposit date: | 2017-02-14 | | Release date: | 2017-06-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules.
ACS Med Chem Lett, 8, 2017
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2K4L
 | | Solution structure of a 2:1C2-(2-naphthyl)pyrrolo[2,1-c][1,4]benzodiazepine (PBD) DNA adduct: molecular basis for unexpectedly high DNA helix stabilization. | | Descriptor: | (11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 5'-D(*DAP*DAP*DTP*DCP*DTP*DTP*DTP*DAP*DAP*DAP*DGP*DAP*DTP*DT)-3' | | Authors: | Antonow, D, Barata, T, Jenkins, T.C, Parkinson, G.N, Howard, P.W, Thurston, D.E, Zloh, M. | | Deposit date: | 2008-06-13 | | Release date: | 2008-10-28 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a 2:1 C2-(2-naphthyl) pyrrolo[2,1-c][1,4]benzodiazepine DNA adduct: molecular basis for unexpectedly high DNA helix stabilization.
Biochemistry, 47, 2008
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4R71
 | | Structure of the Qbeta holoenzyme complex in the P1211 crystal form | | Descriptor: | 30S ribosomal protein S1, Elongation factor Ts, Elongation factor Tu, ... | | Authors: | Gytz, H, Seweryn, P, Kutlubaeva, Z, Chetverin, A.B, Brodersen, D.E, Knudsen, C.R. | | Deposit date: | 2014-08-26 | | Release date: | 2015-09-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | Structural basis for RNA-genome recognition during bacteriophage Q beta replication.
Nucleic Acids Res., 43, 2015
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4TNJ
 | | RT XFEL structure of Photosystem II 500 ms after the 2nd illumination (2F) at 4.5 A resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Kern, J, Tran, R, Alonso-Mori, R, Koroidov, S, Echols, N, Hattne, J, Ibrahim, M, Gul, S, Laksmono, H, Sierra, R.G, Gildea, R.J, Han, G, Hellmich, J, Lassalle-Kaiser, B, Chatterjee, R, Brewster, A, Stan, C.A, Gloeckner, C, Lampe, A, DiFiore, D, Milathianaki, D, Fry, A.R, Seibert, M.M, Koglin, J.E, Gallo, E, Uhlig, J, Sokaras, D, Weng, T.-C, Zwart, P.H, Skinner, D.E, Bogan, M.J, Messerschmidt, M, Glatzel, P, Williams, G.J, Boutet, S, Adams, P.D, Zouni, A, Messinger, J, Sauter, N.K, Bergmann, U, Yano, J, Yachandra, V.K. | | Deposit date: | 2014-06-04 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (4.5 Å) | | Cite: | Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy.
Nat Commun, 5, 2014
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2TMN
 | | CRYSTALLOGRAPHIC STRUCTURAL ANALYSIS OF PHOSPHORAMIDATES AS INHIBITORS AND TRANSITION-STATE ANALOGS OF THERMOLYSIN | | Descriptor: | CALCIUM ION, N~2~-phosphono-L-leucinamide, Thermolysin, ... | | Authors: | Tronrud, D.E, Monzingo, A.F, Matthews, B.W. | | Deposit date: | 1987-06-29 | | Release date: | 1989-01-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic structural analysis of phosphoramidates as inhibitors and transition-state analogs of thermolysin.
Eur.J.Biochem., 157, 1986
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4TNI
 | | RT XFEL structure of Photosystem II 500 ms after the third illumination at 4.6 A resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Kern, J, Tran, R, Alonso-Mori, R, Koroidov, S, Echols, N, Hattne, J, Ibrahim, M, Gul, S, Laksmono, H, Sierra, R.G, Gildea, R.J, Han, G, Hellmich, J, Lassalle-Kaiser, B, Chatterjee, R, Brewster, A, Stan, C.A, Gloeckner, C, Lampe, A, DiFiore, D, Milathianaki, D, Fry, A.R, Seibert, M.M, Koglin, J.E, Gallo, E, Uhlig, J, Sokaras, D, Weng, T.-C, Zwart, P.H, Skinner, D.E, Bogan, M.J, Messerschmidt, M, Glatzel, P, Williams, G.J, Boutet, S, Adams, P.D, Zouni, A, Messinger, J, Sauter, N.K, Bergmann, U, Yano, J, Yachandra, V.K. | | Deposit date: | 2014-06-04 | | Release date: | 2014-07-09 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (4.6 Å) | | Cite: | Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy.
Nat Commun, 5, 2014
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4TTH
 | | Crystal structure of a CDK6/Vcyclin complex with inhibitor bound | | Descriptor: | 9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-amine, Cyclin homolog, Cyclin-dependent kinase 6 | | Authors: | Piper, D.E, Walker, N, Wang, Z. | | Deposit date: | 2014-06-20 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of AMG 925, a FLT3 and CDK4 dual kinase inhibitor with preferential affinity for the activated state of FLT3.
J.Med.Chem., 57, 2014
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4TNK
 | | RT XFEL structure of Photosystem II 250 microsec after the third illumination at 5.2 A resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Kern, J, Tran, R, Alonso-Mori, R, Koroidov, S, Echols, N, Hattne, J, Ibrahim, M, Gul, S, Laksmono, H, Sierra, R.G, Gildea, R.J, Han, G, Hellmich, J, Lassalle-Kaiser, B, Chatterjee, R, Brewster, A, Stan, C.A, Gloeckner, C, Lampe, A, DiFiore, D, Milathianaki, D, Fry, A.R, Seibert, M.M, Koglin, J.E, Gallo, E, Uhlig, J, Sokaras, D, Weng, T.-C, Zwart, P.H, Skinner, D.E, Bogan, M.J, Messerschmidt, M, Glatzel, P, Williams, G.J, Boutet, S, Adams, P.D, Zouni, A, Messinger, J, Sauter, N.K, Bergmann, U, Yano, J, Yachandra, V.K. | | Deposit date: | 2014-06-04 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (5.2 Å) | | Cite: | Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy.
Nat Commun, 5, 2014
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4RWB
 | | Racemic influenza M2-TM crystallized from monoolein lipidic cubic phase | | Descriptor: | Matrix protein 2, [(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate | | Authors: | Mortenson, D.E, Steinkruger, J.D, Kreitler, D.F, Gellman, S.H, Forest, K.T. | | Deposit date: | 2014-12-02 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | High-resolution structures of a heterochiral coiled coil.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4RVY
 | | Serial Time resolved crystallography of Photosystem II using a femtosecond X-ray laser. The S state after two flashes (S3) | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Kupitz, C, Basu, S, Grotjohann, I, Fromme, R, Zatsepin, N, Rendek, K.N, Hunter, M, Shoeman, R.L, White, T.A, Wang, D, James, D, Yang, J.-H, Cobb, D.E, Reeder, B, Sierra, R.G, Liu, H, Barty, A, Aquila, A, Deponte, D, Kirian, R, Bari, S, Bergkamp, J.J, Beyerlein, K, Bogan, M.J, Caleman, C, Chao, T.-C, Conrad, C.E, Davis, K.M, Fleckenstein, H, Galli, L, Hau-Riege, S.P, Kassemeyer, S, Laksmono, H, Liang, M, Lomb, L, Marchesini, S, Martin, A.V, Messerschmidt, M, Milathianaki, D, Nass, K, Ros, A, Roy-Chowdhury, S, Schmidt, K, Seibert, M, Steinbrener, J, Stellato, F, Yan, L, Yoon, C, Moore, T.A, Moore, A.L, Pushkar, Y, Williams, G.J, Boutet, S, Doak, R.B, Weierstall, U, Frank, M, Chapman, H.N, Spence, J.C.H, Fromme, P. | | Deposit date: | 2014-11-29 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (5.5 Å) | | Cite: | Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser.
Nature, 513, 2014
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2XFU
 | | Human monoamine oxidase B with tranylcypromine | | Descriptor: | 3-PHENYLPROPANAL, Amine oxidase [flavin-containing] B, [[(2R,3S,4S)-5-[(4AS)-7,8-DIMETHYL-2,4-DIOXO-4A,5-DIHYDROBENZO[G]PTERIDIN-10-YL]-2,3,4-TRIHYDROXY-PENTOXY]-HYDROXY-PHOSPHORYL] [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL HYDROGEN PHOSPHATE | | Authors: | Binda, C, Li, M, Hubalek, F, Restelli, N, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2010-05-26 | | Release date: | 2010-06-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Potentiation of ligand binding through cooperative effects in monoamine oxidase B.
J. Biol. Chem., 285, 2010
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4TNH
 | | RT XFEL structure of Photosystem II in the dark state at 4.9 A resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Kern, J, Tran, R, Alonso-Mori, R, Koroidov, S, Echols, N, Hattne, J, Ibrahim, M, Gul, S, Laksmono, H, Sierra, R.G, Gildea, R.J, Han, G, Hellmich, J, Lassalle-Kaiser, B, Chatterjee, R, Brewster, A, Stan, C.A, Gloeckner, C, Lampe, A, DiFiore, D, Milathianaki, D, Fry, A.R, Seibert, M.M, Koglin, J.E, Gallo, E, Uhlig, J, Sokaras, D, Weng, T.-C, Zwart, P.H, Skinner, D.E, Bogan, M.J, Messerschmidt, M, Glatzel, P, Williams, G.J, Boutet, S, Adams, P.D, Zouni, A, Messinger, J, Sauter, N.K, Bergmann, U, Yano, J, Yachandra, V.K. | | Deposit date: | 2014-06-04 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (4.900007 Å) | | Cite: | Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy.
Nat Commun, 5, 2014
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4RWC
 | | Racemic M2-TM crystallized from racemic detergent | | Descriptor: | Matrix protein 2, octyl beta-D-glucopyranoside | | Authors: | Mortenson, D.E, Steinkruger, J.D, Kreitler, D.F, Gellman, S.H, Forest, K.T. | | Deposit date: | 2014-12-02 | | Release date: | 2015-10-14 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | High-resolution structures of a heterochiral coiled coil.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4TNL
 | | 1.8 A resolution room temperature structure of Thermolysin recorded using an XFEL | | Descriptor: | CALCIUM ION, Thermolysin, ZINC ION | | Authors: | Kern, J, Tran, R, Alonso-Mori, R, Koroidov, S, Echols, N, Hattne, J, Ibrahim, M, Gul, S, Laksmono, H, Sierra, R.G, Gildea, R.J, Han, G, Hellmich, J, Lassalle-Kaiser, B, Chatterjee, R, Brewster, A, Stan, C.A, Gloeckner, C, Lampe, A, DiFiore, D, Milathianaki, D, Fry, A.R, Seibert, M.M, Koglin, J.E, Gallo, E, Uhlig, J, Sokaras, D, Weng, T.-C, Zwart, P.H, Skinner, D.E, Bogan, M.J, Messerschmidt, M, Glatzel, P, Williams, G.J, Boutet, S, Adams, P.D, Zouni, A, Messinger, J, Sauter, N.K, Bergmann, U, Yano, J, Yachandra, V.K. | | Deposit date: | 2014-06-04 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy.
Nat Commun, 5, 2014
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2XQW
 | | Structure of Factor H domains 19-20 in complex with complement C3d | | Descriptor: | COMPLEMENT C3, COMPLEMENT FACTOR H | | Authors: | Kajander, T, Lehtinen, M.J, Hyvarinen, S, Bhattacharjee, A, Leung, E, Isenman, D.E, Meri, S, Jokiranta, T.S, Goldman, A. | | Deposit date: | 2010-09-07 | | Release date: | 2011-02-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.306 Å) | | Cite: | Dual Interaction of Factor H with C3D and Glycosaminoglycans in Host-Nonhost Discrimination by Complement.
Proc.Natl.Acad.Sci.USA, 108, 2011
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