Header list of 1hx2.pdb file
Complete list - b 23 2 Bytes
HEADER HYDROLASE INHIBITOR 11-JAN-01 1HX2 TITLE SOLUTION STRUCTURE OF BSTI, A TRYPSIN INHIBITOR FROM BOMBINA BOMBINA. COMPND MOL_ID: 1; COMPND 2 MOLECULE: BSTI; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: BOMBINA SKIN TRYPSIN INHIBITOR SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BOMBINA BOMBINA; SOURCE 3 ORGANISM_COMMON: FIRE-BELLIED TOAD; SOURCE 4 ORGANISM_TAXID: 8345; SOURCE 5 OTHER_DETAILS: FROGS WERE STIMULATED WITH MILD ELECTRIC SHOCKS. SKIN SOURCE 6 SECRETIONS WERE COLLECTED. BSTI WAS ISOLATED FROM THE SKIN SOURCE 7 SECRETIONS. KEYWDS BETA-SHEET DISULFIDE-RICH, HYDROLASE INHIBITOR EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR K.J.ROSENGREN,N.L.DALY,M.J.SCANLON,D.J.CRAIK REVDAT 4 23-FEB-22 1HX2 1 REMARK REVDAT 3 24-FEB-09 1HX2 1 VERSN REVDAT 2 09-MAY-01 1HX2 1 JRNL REVDAT 1 24-JAN-01 1HX2 0 JRNL AUTH K.J.ROSENGREN,N.L.DALY,M.J.SCANLON,D.J.CRAIK JRNL TITL SOLUTION STRUCTURE OF BSTI: A NEW TRYPSIN INHIBITOR FROM JRNL TITL 2 SKIN SECRETIONS OF BOMBINA BOMBINA. JRNL REF BIOCHEMISTRY V. 40 4601 2001 JRNL REFN ISSN 0006-2960 JRNL PMID 11294627 JRNL DOI 10.1021/BI002623V REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XWINNMR 2.6, DYANA 1.5, X-PLOR 3.815, CHARMM 21 REMARK 3 AUTHORS : BRUKER (XWINNMR), GUENTERT (DYANA), BRUNGER (X REMARK 3 -PLOR), BROOKS (CHARMM) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: PRELIMINARY STRUCTURES WERE GENERATED REMARK 3 WITH A TORSION ANGLE DYNAMICS PROTOCOL WITHIN DYANA. FINAL REMARK 3 STRUCTURES WERE GENERATED WITH TAD IN XPLOR. STRUCTURES WERE REMARK 3 ENERGY MINIMISED UNDER INFLUENCE OF THE CHARMM FORCEFIELD. REMARK 4 REMARK 4 1HX2 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-JAN-01. REMARK 100 THE DEPOSITION ID IS D_1000012646. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 283; 293; 298; 305 REMARK 210 PH : 5.0; 5.0; 5.0; 5.0 REMARK 210 IONIC STRENGTH : NULL; NULL; NULL; NULL REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT; REMARK 210 AMBIENT REMARK 210 SAMPLE CONTENTS : 1.5MM BSTI; 1.5MM BSTI REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : TOCSY,NOESY; TOCSY,NOESY,DQF REMARK 210 -COSY; TOCSY,NOESY,DQF-COSY,ECOSY REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ; 500 MHZ REMARK 210 SPECTROMETER MODEL : DMX; AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.6, XEASY 1.3.7 REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES. REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 1 CYS A 4 CA - CB - SG ANGL. DEV. = 7.5 DEGREES REMARK 500 1 CYS A 34 CA - CB - SG ANGL. DEV. = 6.9 DEGREES REMARK 500 1 CYS A 60 CA - CB - SG ANGL. DEV. = 7.2 DEGREES REMARK 500 2 CYS A 4 CA - CB - SG ANGL. DEV. = 8.9 DEGREES REMARK 500 2 CYS A 60 CA - CB - SG ANGL. DEV. = 7.3 DEGREES REMARK 500 3 CYS A 17 CA - CB - SG ANGL. DEV. = 8.4 DEGREES REMARK 500 3 CYS A 34 CA - CB - SG ANGL. DEV. = 8.2 DEGREES REMARK 500 3 CYS A 60 CA - CB - SG ANGL. DEV. = 7.3 DEGREES REMARK 500 4 CYS A 4 CA - CB - SG ANGL. DEV. = 8.4 DEGREES REMARK 500 4 CYS A 17 CA - CB - SG ANGL. DEV. = 7.9 DEGREES REMARK 500 4 CYS A 60 CA - CB - SG ANGL. DEV. = 8.5 DEGREES REMARK 500 5 CYS A 4 CA - CB - SG ANGL. DEV. = 8.7 DEGREES REMARK 500 5 CYS A 21 CA - CB - SG ANGL. DEV. = 7.4 DEGREES REMARK 500 5 CYS A 30 CA - CB - SG ANGL. DEV. = 11.0 DEGREES REMARK 500 5 CYS A 60 CA - CB - SG ANGL. DEV. = 8.8 DEGREES REMARK 500 6 CYS A 17 CA - CB - SG ANGL. DEV. = 9.2 DEGREES REMARK 500 6 CYS A 40 CA - CB - SG ANGL. DEV. = 7.1 DEGREES REMARK 500 6 CYS A 60 CA - CB - SG ANGL. DEV. = 7.4 DEGREES REMARK 500 7 CYS A 4 CA - CB - SG ANGL. DEV. = 8.1 DEGREES REMARK 500 7 CYS A 34 CA - CB - SG ANGL. DEV. = 7.3 DEGREES REMARK 500 7 CYS A 60 CA - CB - SG ANGL. DEV. = 8.8 DEGREES REMARK 500 8 CYS A 4 CA - CB - SG ANGL. DEV. = 9.4 DEGREES REMARK 500 8 CYS A 40 CA - CB - SG ANGL. DEV. = 7.7 DEGREES REMARK 500 9 CYS A 17 CA - CB - SG ANGL. DEV. = 7.0 DEGREES REMARK 500 9 CYS A 60 CA - CB - SG ANGL. DEV. = 7.2 DEGREES REMARK 500 10 CYS A 4 CA - CB - SG ANGL. DEV. = 7.2 DEGREES REMARK 500 10 CYS A 30 CA - CB - SG ANGL. DEV. = 7.3 DEGREES REMARK 500 10 CYS A 60 CA - CB - SG ANGL. DEV. = 7.7 DEGREES REMARK 500 11 CYS A 17 CA - CB - SG ANGL. DEV. = 8.6 DEGREES REMARK 500 11 CYS A 34 CA - CB - SG ANGL. DEV. = 7.2 DEGREES REMARK 500 11 CYS A 38 CA - CB - SG ANGL. DEV. = 9.5 DEGREES REMARK 500 12 CYS A 4 CA - CB - SG ANGL. DEV. = 8.2 DEGREES REMARK 500 13 CYS A 4 CA - CB - SG ANGL. DEV. = 9.4 DEGREES REMARK 500 13 CYS A 34 CA - CB - SG ANGL. DEV. = 7.6 DEGREES REMARK 500 13 CYS A 60 CA - CB - SG ANGL. DEV. = 7.3 DEGREES REMARK 500 14 CYS A 34 CA - CB - SG ANGL. DEV. = 7.1 DEGREES REMARK 500 14 CYS A 60 CA - CB - SG ANGL. DEV. = 10.0 DEGREES REMARK 500 15 CYS A 4 CA - CB - SG ANGL. DEV. = 7.7 DEGREES REMARK 500 15 CYS A 17 CA - CB - SG ANGL. DEV. = 8.2 DEGREES REMARK 500 15 CYS A 60 CA - CB - SG ANGL. DEV. = 10.3 DEGREES REMARK 500 16 CYS A 4 CA - CB - SG ANGL. DEV. = 7.1 DEGREES REMARK 500 16 CYS A 17 CA - CB - SG ANGL. DEV. = 10.2 DEGREES REMARK 500 17 CYS A 4 CA - CB - SG ANGL. DEV. = 8.4 DEGREES REMARK 500 17 CYS A 60 CA - CB - SG ANGL. DEV. = 8.2 DEGREES REMARK 500 18 CYS A 4 CA - CB - SG ANGL. DEV. = 6.7 DEGREES REMARK 500 18 CYS A 17 CA - CB - SG ANGL. DEV. = 9.0 DEGREES REMARK 500 18 CYS A 34 CA - CB - SG ANGL. DEV. = 7.2 DEGREES REMARK 500 18 CYS A 60 CA - CB - SG ANGL. DEV. = 7.3 DEGREES REMARK 500 19 CYS A 17 CA - CB - SG ANGL. DEV. = 8.4 DEGREES REMARK 500 19 CYS A 34 CA - CB - SG ANGL. DEV. = 6.6 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 55 ANGLE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 1 PHE A 2 118.37 -160.42 REMARK 500 1 ALA A 14 94.53 -160.99 REMARK 500 1 SER A 15 162.03 -49.01 REMARK 500 1 CYS A 17 69.64 -113.02 REMARK 500 1 THR A 23 -75.71 -82.46 REMARK 500 1 ARG A 24 -8.84 65.46 REMARK 500 1 ARG A 37 -151.57 -138.89 REMARK 500 1 CYS A 40 161.98 -41.01 REMARK 500 1 LEU A 46 99.16 -60.16 REMARK 500 1 LYS A 47 -59.45 -6.52 REMARK 500 1 LYS A 49 -29.48 -34.73 REMARK 500 1 ASP A 50 58.67 -168.47 REMARK 500 1 SER A 51 -153.65 -79.97 REMARK 500 1 SER A 52 23.64 -148.45 REMARK 500 2 ALA A 14 113.37 -160.29 REMARK 500 2 CYS A 17 74.10 -109.04 REMARK 500 2 THR A 23 -78.56 -85.62 REMARK 500 2 ARG A 24 -11.18 66.04 REMARK 500 2 CYS A 30 172.05 179.51 REMARK 500 2 ARG A 37 -146.79 -141.69 REMARK 500 2 LEU A 46 99.80 -55.64 REMARK 500 2 LYS A 47 -54.01 -12.05 REMARK 500 2 LYS A 49 -39.07 -31.07 REMARK 500 2 ASP A 50 63.76 -159.59 REMARK 500 2 SER A 51 -154.78 -84.82 REMARK 500 3 PHE A 2 32.34 -80.77 REMARK 500 3 SER A 15 -141.76 -72.37 REMARK 500 3 CYS A 17 78.34 -106.08 REMARK 500 3 ASN A 25 -27.53 -38.08 REMARK 500 3 LEU A 27 43.66 -86.75 REMARK 500 3 CYS A 34 79.94 -108.96 REMARK 500 3 LEU A 46 102.45 -57.01 REMARK 500 3 LYS A 47 -50.39 -13.27 REMARK 500 3 ASP A 50 59.98 -165.77 REMARK 500 3 SER A 51 -154.95 -82.08 REMARK 500 3 SER A 52 12.51 -145.13 REMARK 500 4 PHE A 2 119.36 -164.62 REMARK 500 4 SER A 15 -138.50 -75.05 REMARK 500 4 THR A 23 49.02 -99.73 REMARK 500 4 LEU A 27 25.78 -141.89 REMARK 500 4 LEU A 46 104.07 -56.16 REMARK 500 4 LYS A 47 -51.43 -16.44 REMARK 500 4 LYS A 49 -26.00 -38.04 REMARK 500 4 ASP A 50 57.32 -167.09 REMARK 500 4 SER A 51 -153.62 -80.48 REMARK 500 5 SER A 15 -119.64 -156.33 REMARK 500 5 CYS A 17 77.10 -111.60 REMARK 500 5 THR A 23 -80.72 -80.18 REMARK 500 5 ARG A 24 -16.21 67.78 REMARK 500 5 ARG A 37 -152.73 -147.99 REMARK 500 REMARK 500 THIS ENTRY HAS 227 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1ATE RELATED DB: PDB REMARK 900 RELATED TRYPSIN INHIBITOR FROM ASCARIS. REMARK 900 RELATED ID: 1EAI RELATED DB: PDB REMARK 900 RELATED CHYMOTRYPSIN/ELASTASE INHIBITOR FROM ASCARIS. REMARK 900 RELATED ID: 1CCV RELATED DB: PDB REMARK 900 RELATED CHYMOTRYPSIN INHIBITOR FROM APIS MELLIFERA. DBREF 1HX2 A 1 60 UNP Q90248 Q90248_BOMBO 25 84 SEQRES 1 A 60 ASN PHE VAL CYS PRO PRO GLY GLN THR PHE GLN THR CYS SEQRES 2 A 60 ALA SER SER CYS PRO LYS THR CYS GLU THR ARG ASN LYS SEQRES 3 A 60 LEU VAL LEU CYS ASP LYS LYS CYS ASN GLN ARG CYS GLY SEQRES 4 A 60 CYS ILE SER GLY THR VAL LEU LYS SER LYS ASP SER SER SEQRES 5 A 60 GLU CYS VAL HIS PRO SER LYS CYS SHEET 1 A 2 GLN A 8 GLN A 11 0 SHEET 2 A 2 ARG A 37 CYS A 40 -1 O ARG A 37 N GLN A 11 SHEET 1 B 2 VAL A 45 LEU A 46 0 SHEET 2 B 2 CYS A 54 VAL A 55 -1 N VAL A 55 O VAL A 45 SSBOND 1 CYS A 4 CYS A 38 1555 1555 2.02 SSBOND 2 CYS A 13 CYS A 34 1555 1555 2.02 SSBOND 3 CYS A 17 CYS A 30 1555 1555 2.02 SSBOND 4 CYS A 21 CYS A 60 1555 1555 2.02 SSBOND 5 CYS A 40 CYS A 54 1555 1555 2.02 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 MODEL 1
Complete list - b 23 2 Bytes