Header list of 1j4m.pdb file
Complete list - 23 202 Bytes
HEADER DE NOVO PROTEIN 10-OCT-01 1J4M
TITLE MINIMIZED AVERAGE STRUCTURE OF THE 14-RESIDUE PEPTIDE RG-KWTY-NG-ITYE-
TITLE 2 GR (MBH12)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: MBH12;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED USING FMOC
SOURCE 4 CHEMISTRY.
KEYWDS BETA-HAIRPIN, DE NOVO PROTEIN
EXPDTA SOLUTION NMR
AUTHOR M.T.PASTOR,M.LOPEZ DE LA PAZ,E.LACROIX,L.SERRANO,E.PEREZ-PAYA
REVDAT 5 23-FEB-22 1J4M 1 REMARK
REVDAT 4 24-FEB-09 1J4M 1 VERSN
REVDAT 3 01-APR-03 1J4M 1 JRNL
REVDAT 2 13-FEB-02 1J4M 1 JRNL REMARK
REVDAT 1 17-OCT-01 1J4M 0
JRNL AUTH M.T.PASTOR,M.LOPEZ DE LA PAZ,E.LACROIX,L.SERRANO,
JRNL AUTH 2 E.PEREZ-PAYA
JRNL TITL COMBINATORIAL APPROACHES: A NEW TOOL TO SEARCH FOR HIGHLY
JRNL TITL 2 STRUCTURED BETA-HAIRPIN PEPTIDES.
JRNL REF PROC.NATL.ACAD.SCI.USA V. 99 614 2002
JRNL REFN ISSN 0027-8424
JRNL PMID 11782528
JRNL DOI 10.1073/PNAS.012583999
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 2.6, GROMOS 96
REMARK 3 AUTHORS : BRUKER (XWINNMR), VAN GUNSTEREN (GROMOS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 ENERGY MINIMISATION OF THE MEAN STRUCTURE WAS DONE WITH THE
REMARK 3 GROMOS96 IMPLEMENTATION OF SWISS-PDBVIEWER.
REMARK 4
REMARK 4 1J4M COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-OCT-01.
REMARK 100 THE DEPOSITION ID IS D_1000001606.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 283
REMARK 210 PH : 5.0
REMARK 210 IONIC STRENGTH : 0
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1 MM PEPTIDE MBH12; 1 MM PEPTIDE
REMARK 210 MBH12; 1 MM PEPTIDE MBH12
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D ROESY; 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 2.6, DYANA 1.5
REMARK 210 METHOD USED : SIMULATED ANNEALING COMBINED
REMARK 210 WITH TORSION ANGLE DYNAMICS
REMARK 210 (DYANA)
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: NULL
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: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 HA ARG A 1 H GLY A 2 0.67
REMARK 500 HA ARG A 1 N GLY A 2 1.36
REMARK 500 CA ARG A 1 H GLY A 2 1.48
REMARK 500 CA ARG A 1 N GLY A 2 1.55
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
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 RES CSSEQI ATM2 DEVIATION
REMARK 500 ARG A 1 N ARG A 1 CA -0.260
REMARK 500 ARG A 1 CA ARG A 1 CB -0.204
REMARK 500 ARG A 1 CG ARG A 1 CD -0.186
REMARK 500 ARG A 1 NE ARG A 1 CZ -0.345
REMARK 500 ARG A 1 CZ ARG A 1 NH1 -0.554
REMARK 500 ARG A 1 CZ ARG A 1 NH2 -0.488
REMARK 500 ARG A 1 CA ARG A 1 C -0.181
REMARK 500 ARG A 1 C GLY A 2 N -0.156
REMARK 500 GLY A 2 N GLY A 2 CA -0.240
REMARK 500 GLY A 2 CA GLY A 2 C -0.273
REMARK 500 TRP A 4 CE2 TRP A 4 CD2 -0.079
REMARK 500 TYR A 6 CB TYR A 6 CG -0.115
REMARK 500 TYR A 6 CG TYR A 6 CD2 -0.252
REMARK 500 TYR A 6 CG TYR A 6 CD1 -0.227
REMARK 500 TYR A 6 CD1 TYR A 6 CE1 -0.143
REMARK 500 TYR A 6 CE1 TYR A 6 CZ -0.306
REMARK 500 TYR A 6 CZ TYR A 6 OH -0.136
REMARK 500 TYR A 6 CZ TYR A 6 CE2 -0.223
REMARK 500 TYR A 6 CE2 TYR A 6 CD2 -0.140
REMARK 500 TYR A 11 CG TYR A 11 CD2 -0.157
REMARK 500 TYR A 11 CG TYR A 11 CD1 -0.141
REMARK 500 TYR A 11 CE1 TYR A 11 CZ -0.153
REMARK 500 TYR A 11 CZ TYR A 11 CE2 -0.140
REMARK 500 GLU A 12 CG GLU A 12 CD -0.107
REMARK 500 GLU A 12 CD GLU A 12 OE1 -0.092
REMARK 500 GLU A 12 CD GLU A 12 OE2 -0.202
REMARK 500 ARG A 14 NE ARG A 14 CZ -0.233
REMARK 500 ARG A 14 CZ ARG A 14 NH1 -0.619
REMARK 500 ARG A 14 CZ ARG A 14 NH2 -0.513
REMARK 500
REMARK 500 REMARK: NULL
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 ARG A 1 CB - CA - C ANGL. DEV. = 32.8 DEGREES
REMARK 500 ARG A 1 N - CA - CB ANGL. DEV. = -10.8 DEGREES
REMARK 500 ARG A 1 CA - CB - CG ANGL. DEV. = -19.1 DEGREES
REMARK 500 ARG A 1 CB - CG - CD ANGL. DEV. = -26.5 DEGREES
REMARK 500 ARG A 1 CG - CD - NE ANGL. DEV. = -28.4 DEGREES
REMARK 500 ARG A 1 NH1 - CZ - NH2 ANGL. DEV. = -48.5 DEGREES
REMARK 500 ARG A 1 NE - CZ - NH1 ANGL. DEV. = 24.2 DEGREES
REMARK 500 ARG A 1 NE - CZ - NH2 ANGL. DEV. = 24.2 DEGREES
REMARK 500 ARG A 1 CA - C - N ANGL. DEV. = -40.6 DEGREES
REMARK 500 ARG A 1 O - C - N ANGL. DEV. = 16.4 DEGREES
REMARK 500 GLY A 2 CA - C - O ANGL. DEV. = -26.7 DEGREES
REMARK 500 GLY A 2 O - C - N ANGL. DEV. = 16.6 DEGREES
REMARK 500 TRP A 4 CB - CG - CD1 ANGL. DEV. = -7.9 DEGREES
REMARK 500 TRP A 4 CD1 - NE1 - CE2 ANGL. DEV. = 6.7 DEGREES
REMARK 500 TRP A 4 CZ3 - CH2 - CZ2 ANGL. DEV. = -10.1 DEGREES
REMARK 500 TRP A 4 CH2 - CZ2 - CE2 ANGL. DEV. = 6.2 DEGREES
REMARK 500 TYR A 6 N - CA - CB ANGL. DEV. = -12.8 DEGREES
REMARK 500 TYR A 6 CB - CG - CD2 ANGL. DEV. = 5.5 DEGREES
REMARK 500 TYR A 6 CD1 - CG - CD2 ANGL. DEV. = -35.4 DEGREES
REMARK 500 TYR A 6 CB - CG - CD1 ANGL. DEV. = 29.5 DEGREES
REMARK 500 TYR A 6 CG - CD1 - CE1 ANGL. DEV. = 25.5 DEGREES
REMARK 500 TYR A 6 CG - CD2 - CE2 ANGL. DEV. = 10.6 DEGREES
REMARK 500 TYR A 6 CD1 - CE1 - CZ ANGL. DEV. = 10.3 DEGREES
REMARK 500 TYR A 6 OH - CZ - CE2 ANGL. DEV. = 24.1 DEGREES
REMARK 500 TYR A 6 CE1 - CZ - CE2 ANGL. DEV. = -32.6 DEGREES
REMARK 500 TYR A 6 CZ - CE2 - CD2 ANGL. DEV. = 21.6 DEGREES
REMARK 500 TYR A 11 CB - CG - CD2 ANGL. DEV. = 10.6 DEGREES
REMARK 500 TYR A 11 CD1 - CG - CD2 ANGL. DEV. = -24.5 DEGREES
REMARK 500 TYR A 11 CB - CG - CD1 ANGL. DEV. = 14.0 DEGREES
REMARK 500 TYR A 11 CG - CD1 - CE1 ANGL. DEV. = 14.1 DEGREES
REMARK 500 TYR A 11 CG - CD2 - CE2 ANGL. DEV. = 10.0 DEGREES
REMARK 500 TYR A 11 CD1 - CE1 - CZ ANGL. DEV. = 11.0 DEGREES
REMARK 500 TYR A 11 CE1 - CZ - CE2 ANGL. DEV. = -25.8 DEGREES
REMARK 500 TYR A 11 CZ - CE2 - CD2 ANGL. DEV. = 15.3 DEGREES
REMARK 500 GLU A 12 CB - CG - CD ANGL. DEV. = -25.9 DEGREES
REMARK 500 GLU A 12 OE1 - CD - OE2 ANGL. DEV. = -16.0 DEGREES
REMARK 500 GLU A 12 CG - CD - OE1 ANGL. DEV. = 26.1 DEGREES
REMARK 500 GLU A 12 CG - CD - OE2 ANGL. DEV. = -12.5 DEGREES
REMARK 500 ARG A 14 CB - CA - C ANGL. DEV. = -12.5 DEGREES
REMARK 500 ARG A 14 CA - CB - CG ANGL. DEV. = -37.7 DEGREES
REMARK 500 ARG A 14 CB - CG - CD ANGL. DEV. = -34.0 DEGREES
REMARK 500 ARG A 14 CG - CD - NE ANGL. DEV. = -37.6 DEGREES
REMARK 500 ARG A 14 NH1 - CZ - NH2 ANGL. DEV. = -25.9 DEGREES
REMARK 500 ARG A 14 NE - CZ - NH1 ANGL. DEV. = 14.6 DEGREES
REMARK 500 ARG A 14 NE - CZ - NH2 ANGL. DEV. = 10.3 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS
REMARK 500
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH
REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED
REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.
REMARK 500 MODEL OMEGA
REMARK 500 GLY A 2 LYS A 3 149.56
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 ARG A 1 0.22 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY
REMARK 500
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 500 I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI ANGLE
REMARK 500 ARG A 1 -15.32
REMARK 500 GLY A 2 -18.87
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1K43 RELATED DB: PDB
REMARK 900 ENSEMBLE OF 10 STRUCTURES
DBREF 1J4M A 1 14 PDB 1J4M 1J4M 1 14
SEQRES 1 A 14 ARG GLY LYS TRP THR TYR ASN GLY ILE THR TYR GLU GLY
SEQRES 2 A 14 ARG
SHEET 1 A 2 TRP A 4 TYR A 6 0
SHEET 2 A 2 ILE A 9 TYR A 11 -1 O TYR A 11 N TRP A 4
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
Complete list - 23 202 Bytes