NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type |
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2785 |
1clb   |
327 | cing | 1-original | MR format | comment |
*HEADER CALCIUM-BINDING PROTEIN 08-FEB-95 1CLB *COMPND CALBINDIN D9K (BOVINE MINOR A FORM, APO) (INTESTINAL CALCIUM *COMPND 2 BINDING PROTEIN, ICBP, ICABP, CABP9K, S100D) MUTANT WITH *COMPND 3 N-TERMINAL MET, PRO 43 REPLACED BY GLY (INS(MET 0),P43G) *COMPND 4 (NMR, 33 STRUCTURES) *SOURCE CALBINDIN D9K: BOVINE (BOS TAURUS) *SOURCE 2 EXPRESSION SYSTEM: (ESCHERICHIA COLI) *SOURCE 3 PLASMID: PICB1 *SOURCE 4 GENE: ICABP *AUTHOR N.J.SKELTON,W.J.CHAZIN *REVDAT 1 20-APR-95 1CLB 0 REMARK 2 REMARK 2 HYDROGEN ATOMS IN THIS RESTRAINT SET HAVE BEEN GIVEN REMARK 2 NAMES CONSISTENT WITH THE RECOMMENDATIONS OF THE IUPAC-IUB REMARK 2 COMMISSION ON BIOCHEMICAL NOMENCLATURE (SEE, E.G., J.MOL. REMARK 2 BIOL. 52, 1 (1970)), AND WHERE POSSIBLE, ARE CONSISTENT WITH REMARK 2 HYDROGEN ATOM NAMES IN THE CORRESPONDING PDB COORDINATE ENTRY REMARK 2 FOR APO CALBINDIN D9K. REMARK 2 REMARK 3 REMARK 3 APO CALBINDIN D9K NMR RESTRAINTS USED IN STRUCTURE REMARK 3 DETERMINATION. COMPLETE LIST OF HYDROGEN-BOND, NOE AND REMARK 3 DIHEDRAL ANGLE RESTRAINTS. REMARK 3 REMARK 3 REMARK 3 HYDROGEN BONDS RESTRAINTS-- REMARK 3 23 HYDROGEN BOND DISTANCE RESTRAINTS WERE USED FOR REMARK 3 *DISGEO* CALCULATIONS. NO HYDROGEN BOND RESTRAINTS WERE REMARK 3 USED FOR *AMBER* RESTRAINED ENERGY MINIMIZATION OR REMARK 3 RESTRAINED MOLECULAR DYNAMICS CALCULATIONS. REMARK 3 REMARK 3 THE DISTANCE BOUNDS USED WERE: REMARK 3 (DONOR-ACCEPTOR, LOWER BOUND-UPPER BOUND) (ANGSTROMS) REMARK 3 HN-O, 1.8-2.0 REMARK 3 N-O, 2.7-3.0 REMARK 3 REMARK 3 DONOR ACCEPTOR REMARK 3 ----------------------- REMARK 3 8 GLY 4 GLU REMARK 3 9 ILE 5 GLU REMARK 3 10 PHE 6 LEU REMARK 3 11 GLU 7 LYS REMARK 3 29 LYS 25 LYS REMARK 3 33 GLN 29 LYS REMARK 3 34 THR 30 LEU REMARK 3 35 GLU 31 LEU REMARK 3 50 PHE 46 LEU REMARK 3 68 VAL 64 GLU REMARK 3 69 LEU 65 GLU REMARK 3 70 VAL 66 PHE REMARK 3 71 LYS 67 GLN REMARK 3 72 LYS 68 VAL REMARK 3 23 LEU 61 VAL REMARK 3 61 VAL 23 LEU REMARK 3 REMARK 3 REMARK 3 DIHEDRAL ANGLE RESTRAINTS-- REMARK 3 DIHEDRAL ANGLE RESTRAINTS ARE DERIVED USING THE REMARK 3 CONFORMATIONAL GRID SEARCH PROGRAM *HABAS* (GUNTERT, P., REMARK 3 BRAUN, W., BILLETER, M., & WUTHRICH, K. (1989) J. AM. REMARK 3 CHEM. SOC. 111, 3997) WHICH UTILIZES EXPERIMENTALLY MEASURED REMARK 3 3JHNA AND 3JAB COUPLING CONSTANTS IN ADDITION TO NOES REMARK 3 INVOLVING NH, CA, AND, CB PROTONS. THE FOLLWING RESTRAINTS REMARK 3 WERE USED IN THE *AMBER* CALCULATIONS. REMARK 3 (45 PHI, 52 PSI AND 25 CHI-1) REMARK 3 REMARK 3 TABLE OF DIHEDRAL ANGLE RESTRAINT BOUNDS REMARK 3 -------------------------------------------------------
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