TOWARD COMPUTATIONAL DETERMINATION OF PEPTIDE-RECEPTOR STRUCTURE

被引：23

作者：

SEZERMAN, U ^{[1
]}

VAJDA, S ^{[1
]}

CORNETTE, J ^{[1
]}

DELISI, C ^{[1
]}

机构：

[1] BOSTON UNIV, COLL ENGN, DEPT BIOMED ENGN, BOSTON, MA 02118 USA

来源：

PROTEIN SCIENCE | 1993年 / 2卷 / 11期

关键词：

DOCKING ALGORITHMS; ENERGY MINIMIZATION; MHC-PEPTIDE INTERACTIONS; PEPTIDE-PROTEIN COMPLEX; SITE MAPPING;

D O I：

10.1002/pro.5560021105

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

We introduce a method for docking small flexible ligands of the size of dipeptides and phosphocholine and test it against crystallographic complexes. We then show how the method can be used as the basis for a strategy for solving the much more difficult problem of docking fully flexible peptides in the 8-10-residue size range. After developing the method we apply it to peptide-MHC class I systems and find that the predictions are in accord with biological and crystallographic data.

引用

页码：1827 / 1843

页数：17

共 52 条

[1] DOCKING BY LEAST-SQUARES FITTING OF MOLECULAR-SURFACE PATTERNS
BACON, DJ
MOULT, J
[J]. JOURNAL OF MOLECULAR BIOLOGY, 1992, 225 (03) : 849 - 858
[2] PROTEIN DATA BANK - COMPUTER-BASED ARCHIVAL FILE FOR MACROMOLECULAR STRUCTURES
BERNSTEIN, FC
KOETZLE, TF
WILLIAMS, GJB
MEYER, EF
BRICE, MD
RODGERS, JR
KENNARD, O
SHIMANOUCHI, T
TASUMI, M
[J]. JOURNAL OF MOLECULAR BIOLOGY, 1977, 112 (03) : 535 - 542
[3] A NEW APPROACH TO THE PROBLEM OF DOCKING 2 MOLECULES - THE ELLIPSOID ALGORITHM
BILLETER, M
HAVEL, TF
KUNTZ, ID
[J]. BIOPOLYMERS, 1987, 26 (06) : 777 - &
[4] STRUCTURE OF THE HUMAN CLASS-I HISTOCOMPATIBILITY ANTIGEN, HLA-A2
BJORKMAN, PJ
SAPER, MA
SAMRAOUI, B
BENNETT, WS
STROMINGER, JL
WILEY, DC
[J]. NATURE, 1987, 329 (6139) : 506 - 512
[5] PHYSICAL ASSOCIATION BETWEEN MHC CLASS-I MOLECULES AND IMMUNOGENIC PEPTIDES
BOUILLOT, M
CHOPPIN, J
CORNILLE, F
MARTINON, F
PAPO, T
GOMARD, E
FOURNIEZALUSKI, MC
LEVY, JP
[J]. NATURE, 1989, 339 (6224) : 473 - 475
[6] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS
BROOKS, BR
BRUCCOLERI, RE
OLAFSON, BD
STATES, DJ
SWAMINATHAN, S
KARPLUS, M
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) : 187 - 217
[7] Brooks III C. L., 1988, PROTEINS THEORETICAL
[8] PREDICTION OF THE FOLDING OF SHORT POLYPEPTIDE SEGMENTS BY UNIFORM CONFORMATIONAL SAMPLING
BRUCCOLERI, RE
KARPLUS, M
[J]. BIOPOLYMERS, 1987, 26 (01) : 137 - 168
[9] CHAIN CLOSURE WITH BOND ANGLE VARIATIONS
BRUCCOLERI, RE
KARPLUS, M
[J]. MACROMOLECULES, 1985, 18 (12) : 2767 - 2773
[10] MONTE-CARLO DOCKING OF OLIGOPEPTIDES TO PROTEINS
CAFLISCH, A
NIEDERER, P
ANLIKER, M
[J]. PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1992, 13 (03): : 223 - 230

← 1 2 3 4 5 6 →