NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type |
8185 | 1lsi | 4159 | cing | recoord | 1-original | MR format | comment |
*HEADER NEUROTOXIN 26-NOV-95 1LSI *TITLE LSIII (NMR, 23 STRUCTURES) *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: LSIII; *COMPND 3 CHAIN: NULL; *COMPND 4 SYNONYM: LONG NEUROTOXIN 1 (COMPONENT LSIII) *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: LATICAUDA SEMIFASCIATA; *SOURCE 3 ORGANISM_COMMON: SEA SNAKE *KEYWDS VENOM, MULTIGENE FAMILY *EXPDTA NMR, 23 STRUCTURES *AUTHOR P.J.CONNOLLY,A.S.STERN,J.C.HOCH *REVDAT 1 15-MAR-96 1LSI 0 REMARK REFERENCE REMARK CONNOLLY,P.C.,STERN,A.S.,HOCH,J.C (1995) SOLUTION STRUCTURE OF LSIII, REMARK A LONG NEUROTOXIN FROM THE VENOM OF LATICAUDA SEMIFAASCIATA. REMARK BIOCHEMISTRY SUBMITTED REMARK REMARK DETAILS OF THE STRUCTURE DETERMINATION ARE GIVEN IN THE ABOVE REFERENCE. REMARK REMARK THE STRUCTURES ARE BASED ON 497 DISTANCE CONSTRAINTS DERIVED FROM NOE REMARK MEASUREMENTS AND 45 ANGLE CONSTRAINTS DERIVED FROM NOE AND COUPLING REMARK CONSTANT MEASUREMENTS. REMARK STRUCTURES WERE DETERMINED USING A DYNAMICAL SIMULATED ANNEALING REMARK METHOD SIMILIAR TO NILGES ET AL. (NILGES,M.,CLORE,G.M.,GRONENBORN REMARK A.M. (1988) FEBS LETT. 229, 317-324) WITH STARTING STRUCTURES GENERATED REMARK BY DYNAMICAL SIMULATED ANNEALING OF A REDUCED REPRESENTATION OF REMARK PROTEIN STRUCTURE. (HOCH,J.C.,STERN,A.S. (1992) J.BIOMOL.NMR 2, REMARK 535-543) REMARK REMARK NOE RESTRAINTS REMARK REMARK UPPER BOUNDS FOR INTERPROTON DISTANCES WERE DERIVED FROM NOE CROSSPEAK REMARK VOLUMES USING THE PROGRAM CALIBA (GUNTERT,P.,BRAUN,W.,WUTRICH,K. (1991) REMARK J.MOL.BIOL. 317, 517-530). 0.5 ANGSTROMS WAS ADDED TO THE UPPER REMARK DISTANCE BOUNDS OF METHYL GROUPS. UPPER LIMITS FOR PHE,TYR,METHYL REMARK AND METHYLENE PROTONS WERE ADJUSTED TO ACCOUNT FOR CENTER AVERAGING REMARK AS DESCRIBED IN THE LITERATURE (WUTRICH,K.,BILLETER,M.,BRAUN,W. (1983) REMARK J.MOL.BIOL. 169, 949-961). REMARK REMARK THE UPPER AND LOWER LIMITS FOR THE INTERPROTON RESTRAINTS ARE GIVEN BY REMARK UPPER=I+K AND LOWER=I-J WHERE THE NUMBERS ARE IN THE ORDER I,J,K. classification STRG
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