Prediction of protein–protein interactions by docking methods

Current Opinion in Structural Biology - Tập 12 Số 1 - Trang 28-35 - 2002
Graham R. Smith1, Michael J.E. Sternberg2,3
1Biomolecular Modelling Laboratory, Imperial Cancer Research Fund, 44 Lincoln's Inn Fields, WC2A 3PX, London, UK.
2Biomolecular Modelling Laboratory, Imperial Cancer Research Fund, 44 Lincoln's Inn Fields, London WC2A 3PX, UK
3Department of Biological Sciences, Biochemistry Building, Imperial College of Science, Technology & Medicine, London SW7 2AZ, UK

Tóm tắt

Từ khóa


Tài liệu tham khảo

Jones, 1996, Principles of protein-protein interactions, Proc Natl Acad Sci USA, 93, 13, 10.1073/pnas.93.1.13

Lo Conte, 1998, The atomic structure of protein–protein recognition sites, J Mol Biol, 285, 2177, 10.1006/jmbi.1998.2439

Norel, 1999, Examination of shape complementarity in docking of unbound proteins, Proteins, 36, 307, 10.1002/(SICI)1097-0134(19990815)36:3<307::AID-PROT5>3.0.CO;2-R

Betts, 1999, An analysis of conformational changes on protein–protein docking: implications for predictive docking, Protein Eng, 12, 271, 10.1093/protein/12.4.271

Jackson, 1999, Comparison of protein-protein interactions in serine protease-inhibitor and antibody-antigen complexes: implications for the protein docking problem, Protein Sci, 8, 603, 10.1110/ps.8.3.603

Kleanthous, 2000

Connolly, 1983, Analytical molecular-surface calculation, J Appl Crystallogr, 16, 548, 10.1107/S0021889883010985

Sanner, 1996, Reduced surface: an efficient way to compute molecular surfaces, Biopolymers, 38, 305, 10.1002/(SICI)1097-0282(199603)38:3<305::AID-BIP4>3.0.CO;2-Y

Goldman, 2000, QSD quadratic shape descriptors. 2. Molecular docking using quadratic shape descriptors (QSDock), Proteins, 38, 79, 10.1002/(SICI)1097-0134(20000101)38:1<79::AID-PROT9>3.0.CO;2-U

Decanniere, 2001, Degenerate interfaces in antigen-antibody complexes, J Mol Biol, 313, 473, 10.1006/jmbi.2001.5075

Sheinerman, 2000, Electrostatic aspects of protein–protein interactions, Curr Opin Struct Biol, 10, 153, 10.1016/S0959-440X(00)00065-8

Tobias, 2001, Electrostatics calculations: recent methodological advances and applications to membranes, Curr Opin Struct Biol, 11, 253, 10.1016/S0959-440X(00)00198-6

Elcock, 2001, Computer simulation of protein–protein interactions, J Phys Chem B, 105, 1504, 10.1021/jp003602d

Jackson, 1995, A continuum model for protein-protein interactions: application to the docking problem, J Mol Biol, 250, 258, 10.1006/jmbi.1995.0375

Zhang, 1997, Determination of atomic desolvation energies from the structures of crystallized proteins, J Mol Biol, 267, 707, 10.1006/jmbi.1996.0859

Diller, 1999, A critical evaluation of several global optimization algorithms for the purpose of molecular docking, J Comput Chem, 20, 1740, 10.1002/(SICI)1096-987X(199912)20:16<1740::AID-JCC6>3.0.CO;2-A

Foreman, 1999, Comparing search strategies for finding global optima on energy landscapes, J Comput Chem, 20, 1527, 10.1002/(SICI)1096-987X(19991115)20:14<1527::AID-JCC5>3.0.CO;2-W

Harrison, 1994, The Fourier-Greens function and the rapid evaluation of molecular potentials, Protein Eng, 7, 359, 10.1093/protein/7.3.359

Katchalski-Katzir, 1992, Molecular surface recognition: determination of geometric fit between proteins and their ligands by correlation techniques, Proc Natl Acad Sci USA, 89, 2195, 10.1073/pnas.89.6.2195

Gabb, 1997, Modelling protein docking using shape complementarity, electrostatics and biochemical information, J Mol Biol, 272, 106, 10.1006/jmbi.1997.1203

Moont, 2001, Modelling protein-protein and protein-DNA docking, 1, 361

Vakser, 1995, Protein docking for low-resolution structures, Protein Eng, 8, 371, 10.1093/protein/8.4.371

Strynadka, 1996, Molecular docking programs successfully determine the binding of a beta-lactamase inhibitory protein to TEM-1 beta-lactamase, Nat Struct Biol, 3, 233, 10.1038/nsb0396-233

Mandell, 2001, Protein docking using continuum electrostatics and geometric fit, Protein Eng, 14, 105, 10.1093/protein/14.2.105

Bliznyuk, 1999, Simple method for locating possible ligand binding sites on protein surfaces, J Comput Chem, 20, 983, 10.1002/(SICI)1096-987X(19990715)20:9<983::AID-JCC9>3.0.CO;2-R

Vakser, 1999, A systematic study of low-resolution recognition in protein-protein complexes, Proc Natl Acad Sci USA, 96, 8477, 10.1073/pnas.96.15.8477

Ritchie, 2000, Protein docking using spherical polar Fourier correlations, Proteins, 39, 178, 10.1002/(SICI)1097-0134(20000501)39:2<178::AID-PROT8>3.0.CO;2-6

Palma, 2000, BiGGER: a new (soft) docking algorithm for predicting protein interactions, Proteins, 39, 372, 10.1002/(SICI)1097-0134(20000601)39:4<372::AID-PROT100>3.0.CO;2-Q

Fischer, 1995, A suite of molecular docking processes, J Mol Biol, 248, 459, 10.1006/jmbi.1995.0234

Taylor, 2000, DARWIN: A program for docking flexible molecules, Proteins, 41, 173, 10.1002/1097-0134(20001101)41:2<173::AID-PROT30>3.0.CO;2-3

Gardiner, 2001, Protein docking using a genetic algorithm, Proteins, 44, 44, 10.1002/prot.1070

Moont, 1999, Use of pair potentials across protein interfaces in screening predicted docked complexes, Proteins, 35, 364, 10.1002/(SICI)1097-0134(19990515)35:3<364::AID-PROT11>3.0.CO;2-4

Glaser, 2001, Residue frequencies and pairing preferences at protein-protein interfaces, Proteins, 43, 89, 10.1002/1097-0134(20010501)43:2<89::AID-PROT1021>3.0.CO;2-H

Norel, 2001, Electrostatic contributions to protein-protein interactions: fast energetic filters for docking and their physical basis, Protein Sci, 10, 2147, 10.1110/ps.12901

Muegge, 1999, A general and fast scoring function for protein-ligand interactions: a simplified potential approach, J Med Chem, 42, 791, 10.1021/jm980536j

Gardiner, 2000, Graph-theoretic techniques for macromolecular docking, J Chem Inf Comput Sci, 40, 273, 10.1021/ci990262o

Camacho, 2000, Scoring docked conformations generated by rigid-body protein-protein docking, Proteins, 40, 525, 10.1002/1097-0134(20000815)40:3<525::AID-PROT190>3.0.CO;2-F

Jackson, 1998, Rapid refinement of protein interfaces incorporating solvation: application to the docking problem, J Mol Biol, 276, 265, 10.1006/jmbi.1997.1519

Althaus E, Kohlbacher O, Lenhof HP, Muller P: A combinatorial approach to protein docking with flexible side-chains. In RECOMB 2000-Proceedings of the Fourth International Conference on Computational Molecular Biology: 2000 April 8–11; Tokyo. Edited by ACM. ACM; 2000:15-24. These workers used an AMBER force field for bonded interactions, a surface area term for hydrophobic energies and the full solution of the Poisson–Boltzmann equation with a nonuniform dielectric of 2 (protein) and 80 (water), and PARSE charges for electrostatic interactions for protein docking. They obtained good results on three unbound serine protease test cases.

Claussen, 2001, FlexE: efficient molecular docking considering protein structure variations, J Mol Biol, 308, 377, 10.1006/jmbi.2001.4551

Ewing, 2001, DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases, J Comput Aided Mol Des, 15, 411, 10.1023/A:1011115820450

Jones, 1997, Development and validation of a genetic algorithm for flexible docking, J Mol Biol, 267, 727, 10.1006/jmbi.1996.0897

Zhang, 1999, Protein-protein recognition: exploring the energy funnels near the binding sites, Proteins, 34, 255, 10.1002/(SICI)1097-0134(19990201)34:2<255::AID-PROT10>3.0.CO;2-O

Camacho, 2001, Protein docking along smooth association pathways, Proc Natl Acad Sci USA, 98, 10636, 10.1073/pnas.181147798

Krebs, 2000, The morph server: a standardized system for analyzing and visualizing macromolecular motions in a database framework, Nucleic Acids Res, 28, 1665, 10.1093/nar/28.8.1665

Sandak, 1998, A method for biomolecular structural recognition and docking allowing conformational flexibility, J Comput Biol, 5, 631, 10.1089/cmb.1998.5.631

Aloy, 2001, Automated structure- based prediction of functional sites in proteins – applications to assessing the validity of inheriting protein function from homology in genome annotation and to protein docking, J Mol Biol, 311, 395, 10.1006/jmbi.2001.4870

Hu, 2000, Conservation of polar residues as hot spots at protein interfaces, Proteins, 39, 331, 10.1002/(SICI)1097-0134(20000601)39:4<331::AID-PROT60>3.0.CO;2-A

Ma, 2001, Protein functional epitopes: hot spots, dynamics and combinatorial libraries, Curr Opin Struct Biol, 11, 364, 10.1016/S0959-440X(00)00216-5

Leibowitz, 2001, Automated multiple structure alignment and detection of a common substructural motif, Proteins, 43, 235, 10.1002/prot.1034

Clore, 2000, Accurate and rapid docking of protein-protein complexes on the basis of intermolecular nuclear Overhauser enhancement data and dipolar couplings by rigid body minimization, Proc Natl Acad Sci USA, 97, 9021, 10.1073/pnas.97.16.9021

Kohlbacher, 2001, Structure prediction of protein complexes by an NMR-based protein docking algorithm, J Biomol NMR, 20, 15, 10.1023/A:1011216130486

Morelli, 2001, A novel approach for assessing macromolecular complexes combining soft-docking calculations with NMR data, Protein Sci, 10, 2131, 10.1110/ps.07501

Janin, 1997, The kinetics of protein-protein recognition, Proteins, 28, 153, 10.1002/(SICI)1097-0134(199706)28:2<153::AID-PROT4>3.0.CO;2-G

Schreiber, 1996, Rapid, electrostatically assisted association of proteins, Nat Struct Biol, 3, 427, 10.1038/nsb0596-427

Camacho, 1999, Free energy landscapes of encounter complexes in protein-protein association, Biophys J, 76, 1166, 10.1016/S0006-3495(99)77281-4

Ermak, 1978, Brownian dynamics with hydrodynamic interactions, J Chem Phys, 69, 1352, 10.1063/1.436761

Gabdoulline RR, Wade RC: Biomolecular diffusional association. Curr Opin Struct Biol 2002, 12:in press.

Gabdoulline, 2001, Protein-protein association: investigation of factors influencing association rates by Brownian dynamics simulations, J Mol Biol, 306, 1139, 10.1006/jmbi.2000.4404

Camacho, 2000, Kinetics of desolvation mediated protein-protein binding, Biophys J, 78, 1094, 10.1016/S0006-3495(00)76668-9

Tsai, 1999, Folding funnels, binding funnels, and protein function, Protein Science, 8, 1181, 10.1110/ps.8.6.1181

Tovchigrechko, 2001, How common is the funnel-like energy landscape in protein-protein interactions?, Protein Sci, 10, 1572, 10.1110/ps.8701

Kimura, 2001, Dynamical view of the positions of key side chains in protein-protein recognition, Biophys J, 80, 635, 10.1016/S0006-3495(01)76044-4

Ellis, 2001, Macromolecular crowding: obvious but underappreciated, Trends Biochem Sci, 26, 597, 10.1016/S0968-0004(01)01938-7

Elcock, 2001, Calculation of weak protein–protein interactions: the pH dependence of the second virial coefficient, Biophys J, 80, 613, 10.1016/S0006-3495(01)76042-0

Janin, 1999, Wet and dry interfaces: the role of solvent in protein–protein and protein-DNA recognition, Structure Fold Des, 7, R277, 10.1016/S0969-2126(00)88333-1

Gatchell, 2000, Discrimination of near-native protein structures from misfolded models by empirical free energy functions, Proteins, 41, 518, 10.1002/1097-0134(20001201)41:4<518::AID-PROT90>3.0.CO;2-6