Header list of 1bba.pdb file
Complete list - 16 202 Bytes
HEADER PANCREATIC HORMONE 10-MAR-92 1BBA
TITLE SEQUENCE-SPECIFIC 1H NMR ASSIGNMENTS AND SOLUTION STRUCTURE OF BOVINE
TITLE 2 PANCREATIC POLYPEPTIDE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: BOVINE PANCREATIC POLYPEPTIDE;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS;
SOURCE 3 ORGANISM_COMMON: CATTLE;
SOURCE 4 ORGANISM_TAXID: 9913
KEYWDS PANCREATIC HORMONE
EXPDTA SOLUTION NMR
AUTHOR X.LI,M.J.SUTCLIFFE,T.W.SCHWARTZ,C.M.DOBSON
REVDAT 4 16-FEB-22 1BBA 1 REMARK
REVDAT 3 24-FEB-09 1BBA 1 VERSN
REVDAT 2 01-APR-03 1BBA 1 JRNL
REVDAT 1 31-OCT-93 1BBA 0
JRNL AUTH X.A.LI,M.J.SUTCLIFFE,T.W.SCHWARTZ,C.M.DOBSON
JRNL TITL SEQUENCE-SPECIFIC 1H NMR ASSIGNMENTS AND SOLUTION STRUCTURE
JRNL TITL 2 OF BOVINE PANCREATIC POLYPEPTIDE.
JRNL REF BIOCHEMISTRY V. 31 1245 1992
JRNL REFN ISSN 0006-2960
JRNL PMID 1734969
JRNL DOI 10.1021/BI00119A038
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1BBA COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000171553.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : NULL
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
REMARK 210 SPECTROMETER FIELD STRENGTH : NULL
REMARK 210 SPECTROMETER MODEL : NULL
REMARK 210 SPECTROMETER MANUFACTURER : NULL
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : NULL
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 C ARG A 35 H TYR A 36 0.79
REMARK 500 HH22 ARG A 35 HH TYR A 36 1.24
REMARK 500 CA PRO A 34 N ARG A 35 1.77
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 ALA A 1 CA ALA A 1 C 0.160
REMARK 500 PRO A 2 CA PRO A 2 CB -0.175
REMARK 500 LEU A 3 CA LEU A 3 CB -0.337
REMARK 500 GLU A 4 N GLU A 4 CA -0.267
REMARK 500 GLU A 4 CB GLU A 4 CG 0.154
REMARK 500 GLU A 4 CG GLU A 4 CD 0.110
REMARK 500 GLU A 4 CA GLU A 4 C -0.164
REMARK 500 PRO A 5 N PRO A 5 CA -0.143
REMARK 500 PRO A 5 CA PRO A 5 CB -0.171
REMARK 500 GLU A 6 CA GLU A 6 CB -0.217
REMARK 500 GLU A 6 CA GLU A 6 C -0.156
REMARK 500 TYR A 7 CA TYR A 7 CB -0.242
REMARK 500 GLY A 9 CA GLY A 9 C -0.096
REMARK 500 ASP A 10 CA ASP A 10 C -0.164
REMARK 500 ASN A 11 CA ASN A 11 C -0.167
REMARK 500 ALA A 12 CA ALA A 12 CB -0.220
REMARK 500 GLU A 15 CA GLU A 15 CB -0.166
REMARK 500 GLN A 16 CA GLN A 16 CB -0.153
REMARK 500 GLN A 16 CB GLN A 16 CG -0.219
REMARK 500 MET A 17 CA MET A 17 CB -0.267
REMARK 500 ARG A 25 CA ARG A 25 CB -0.258
REMARK 500 ARG A 25 CG ARG A 25 CD -0.213
REMARK 500 ARG A 25 NE ARG A 25 CZ -0.095
REMARK 500 ARG A 26 CA ARG A 26 CB -0.206
REMARK 500 TYR A 27 CD1 TYR A 27 CE1 -0.092
REMARK 500 ARG A 33 CA ARG A 33 CB -0.228
REMARK 500 ARG A 33 CB ARG A 33 CG -0.289
REMARK 500 ARG A 33 CG ARG A 33 CD -0.160
REMARK 500 ARG A 33 NE ARG A 33 CZ -0.117
REMARK 500 ARG A 33 CZ ARG A 33 NH1 -0.098
REMARK 500 ARG A 33 CA ARG A 33 C -0.170
REMARK 500 PRO A 34 N PRO A 34 CA -0.264
REMARK 500 PRO A 34 CA PRO A 34 CB -0.274
REMARK 500 PRO A 34 CG PRO A 34 CD -0.224
REMARK 500 PRO A 34 C ARG A 35 N -0.138
REMARK 500 ARG A 35 N ARG A 35 CA -0.304
REMARK 500 ARG A 35 NE ARG A 35 CZ -0.111
REMARK 500 ARG A 35 CZ ARG A 35 NH1 -0.108
REMARK 500 TYR A 36 CA TYR A 36 CB -0.139
REMARK 500 TYR A 36 CB TYR A 36 CG 0.097
REMARK 500 TYR A 36 CG TYR A 36 CD2 0.120
REMARK 500 TYR A 36 CG TYR A 36 CD1 0.228
REMARK 500 TYR A 36 CE1 TYR A 36 CZ 0.273
REMARK 500 TYR A 36 CZ TYR A 36 OH 0.167
REMARK 500 TYR A 36 CZ TYR A 36 CE2 0.161
REMARK 500 TYR A 36 CE2 TYR A 36 CD2 0.142
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 ALA A 1 N - CA - C ANGL. DEV. = -20.1 DEGREES
REMARK 500 PRO A 2 N - CA - C ANGL. DEV. = -36.6 DEGREES
REMARK 500 PRO A 2 CA - C - O ANGL. DEV. = 16.3 DEGREES
REMARK 500 PRO A 2 CA - C - N ANGL. DEV. = -29.0 DEGREES
REMARK 500 PRO A 2 O - C - N ANGL. DEV. = 12.3 DEGREES
REMARK 500 LEU A 3 C - N - CA ANGL. DEV. = -16.1 DEGREES
REMARK 500 LEU A 3 CB - CA - C ANGL. DEV. = -25.8 DEGREES
REMARK 500 LEU A 3 N - CA - CB ANGL. DEV. = 12.1 DEGREES
REMARK 500 LEU A 3 CD1 - CG - CD2 ANGL. DEV. = -33.8 DEGREES
REMARK 500 LEU A 3 CB - CG - CD1 ANGL. DEV. = -13.3 DEGREES
REMARK 500 LEU A 3 CB - CG - CD2 ANGL. DEV. = 26.6 DEGREES
REMARK 500 LEU A 3 N - CA - C ANGL. DEV. = -35.0 DEGREES
REMARK 500 LEU A 3 CA - C - O ANGL. DEV. = 13.7 DEGREES
REMARK 500 LEU A 3 CA - C - N ANGL. DEV. = -30.7 DEGREES
REMARK 500 LEU A 3 O - C - N ANGL. DEV. = 15.5 DEGREES
REMARK 500 GLU A 4 C - N - CA ANGL. DEV. = 16.2 DEGREES
REMARK 500 GLU A 4 N - CA - CB ANGL. DEV. = -11.2 DEGREES
REMARK 500 GLU A 4 CB - CG - CD ANGL. DEV. = -30.2 DEGREES
REMARK 500 GLU A 4 OE1 - CD - OE2 ANGL. DEV. = -37.1 DEGREES
REMARK 500 GLU A 4 CG - CD - OE1 ANGL. DEV. = 54.6 DEGREES
REMARK 500 GLU A 4 CG - CD - OE2 ANGL. DEV. = -24.2 DEGREES
REMARK 500 GLU A 4 CA - C - O ANGL. DEV. = 14.6 DEGREES
REMARK 500 GLU A 4 CA - C - N ANGL. DEV. = -20.1 DEGREES
REMARK 500 PRO A 5 CA - C - N ANGL. DEV. = -19.7 DEGREES
REMARK 500 GLU A 6 OE1 - CD - OE2 ANGL. DEV. = 9.9 DEGREES
REMARK 500 TYR A 7 CG - CD2 - CE2 ANGL. DEV. = -5.0 DEGREES
REMARK 500 ASP A 10 OD1 - CG - OD2 ANGL. DEV. = 20.8 DEGREES
REMARK 500 ASP A 10 CB - CG - OD1 ANGL. DEV. = -9.1 DEGREES
REMARK 500 ASP A 10 CB - CG - OD2 ANGL. DEV. = -11.5 DEGREES
REMARK 500 ASN A 11 N - CA - CB ANGL. DEV. = 11.1 DEGREES
REMARK 500 ASN A 11 CA - C - N ANGL. DEV. = -20.1 DEGREES
REMARK 500 ASN A 11 O - C - N ANGL. DEV. = 10.7 DEGREES
REMARK 500 ALA A 12 N - CA - CB ANGL. DEV. = -9.7 DEGREES
REMARK 500 GLN A 16 CB - CA - C ANGL. DEV. = -14.8 DEGREES
REMARK 500 GLN A 16 CB - CG - CD ANGL. DEV. = 24.6 DEGREES
REMARK 500 MET A 17 CA - CB - CG ANGL. DEV. = 15.9 DEGREES
REMARK 500 MET A 17 CB - CG - SD ANGL. DEV. = -25.6 DEGREES
REMARK 500 GLN A 19 CB - CG - CD ANGL. DEV. = 22.1 DEGREES
REMARK 500 TYR A 20 CA - CB - CG ANGL. DEV. = -13.0 DEGREES
REMARK 500 TYR A 20 CB - CG - CD1 ANGL. DEV. = -5.5 DEGREES
REMARK 500 TYR A 20 CG - CD1 - CE1 ANGL. DEV. = -4.8 DEGREES
REMARK 500 ARG A 25 CG - CD - NE ANGL. DEV. = -13.7 DEGREES
REMARK 500 ARG A 25 CD - NE - CZ ANGL. DEV. = -15.2 DEGREES
REMARK 500 ARG A 25 NH1 - CZ - NH2 ANGL. DEV. = -31.4 DEGREES
REMARK 500 ARG A 25 NE - CZ - NH1 ANGL. DEV. = -45.0 DEGREES
REMARK 500 ARG A 25 NE - CZ - NH2 ANGL. DEV. = 42.9 DEGREES
REMARK 500 ARG A 26 CB - CG - CD ANGL. DEV. = -15.9 DEGREES
REMARK 500 ARG A 26 CG - CD - NE ANGL. DEV. = -18.5 DEGREES
REMARK 500 ARG A 26 CD - NE - CZ ANGL. DEV. = -15.9 DEGREES
REMARK 500 ARG A 26 NH1 - CZ - NH2 ANGL. DEV. = -33.9 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 93 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 GLU A 4 166.95 -4.23
REMARK 500 PRO A 5 -174.91 -68.99
REMARK 500 PRO A 8 -82.88 -46.49
REMARK 500 ASP A 10 -56.44 -170.07
REMARK 500 ASN A 11 87.62 178.14
REMARK 500 ALA A 12 -75.14 -56.01
REMARK 500 PRO A 14 44.63 -70.41
REMARK 500 GLU A 15 -26.44 -170.34
REMARK 500 ARG A 33 107.21 152.77
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 ALA A 1 PRO A 2 140.98
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 25 0.23 SIDE CHAIN
REMARK 500 ARG A 26 0.19 SIDE CHAIN
REMARK 500 ARG A 35 0.27 SIDE CHAIN
REMARK 500 TYR A 36 0.09 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1BBA A 1 36 UNP P01302 PAHO_BOVIN 30 65
SEQRES 1 A 36 ALA PRO LEU GLU PRO GLU TYR PRO GLY ASP ASN ALA THR
SEQRES 2 A 36 PRO GLU GLN MET ALA GLN TYR ALA ALA GLU LEU ARG ARG
SEQRES 3 A 36 TYR ILE ASN MET LEU THR ARG PRO ARG TYR
HELIX 1 H1 GLU A 15 THR A 32 1 18
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 - 16 202 Bytes