Header list of 1a7f.pdb file
Complete list - v 3 2 Bytes
HEADER HORMONE 12-MAR-98 1A7F TITLE INSULIN MUTANT B16 GLU, B24 GLY, DES-B30, NMR, 20 STRUCTURES COMPND MOL_ID: 1; COMPND 2 MOLECULE: INSULIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: INSULIN; COMPND 7 CHAIN: B; COMPND 8 ENGINEERED: YES; COMPND 9 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 ORGAN: PANCREAS; SOURCE 6 EXPRESSION_SYSTEM: SACCHAROMYCES CEREVISIAE; SOURCE 7 EXPRESSION_SYSTEM_COMMON: BAKER'S YEAST; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 4932; SOURCE 9 MOL_ID: 2; SOURCE 10 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 11 ORGANISM_COMMON: HUMAN; SOURCE 12 ORGANISM_TAXID: 9606; SOURCE 13 ORGAN: PANCREAS; SOURCE 14 EXPRESSION_SYSTEM: SACCHAROMYCES CEREVISIAE; SOURCE 15 EXPRESSION_SYSTEM_COMMON: BAKER'S YEAST; SOURCE 16 EXPRESSION_SYSTEM_TAXID: 4932 KEYWDS HORMONE, HUMAN INSULIN MUTANT, MONOMER, NEUTRAL PH EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR S.LUDVIGSEN,N.C.KAARSHOLM REVDAT 3 03-NOV-21 1A7F 1 REMARK SEQADV REVDAT 2 24-FEB-09 1A7F 1 VERSN REVDAT 1 15-JUL-98 1A7F 0 JRNL AUTH S.LUDVIGSEN,H.B.OLSEN,N.C.KAARSHOLM JRNL TITL A STRUCTURAL SWITCH IN A MUTANT INSULIN EXPOSES KEY RESIDUES JRNL TITL 2 FOR RECEPTOR BINDING. JRNL REF J.MOL.BIOL. V. 279 1 1998 JRNL REFN ISSN 0022-2836 JRNL PMID 9636695 JRNL DOI 10.1006/JMBI.1998.1801 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1A7F COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000170486. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 305 REMARK 210 PH : 8.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : WATER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; DQCOSY; TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : AMX600 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR, MNMR, PRONTO REMARK 210 METHOD USED : DISTANCE GEOMETRY AND SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST TOTAL ENERGY (TARGET REMARK 210 FUNCTION) 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: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B 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: 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 ILE A 2 -50.61 -123.80 REMARK 500 1 CYS A 6 43.49 -146.53 REMARK 500 1 CYS A 11 -85.76 -84.41 REMARK 500 1 VAL B 2 -33.42 -165.34 REMARK 500 1 ASN B 3 -42.26 -157.88 REMARK 500 1 CYS B 19 -76.37 -94.91 REMARK 500 1 PRO B 28 86.88 -62.85 REMARK 500 2 ILE A 2 -56.39 -137.60 REMARK 500 2 GLU A 4 42.16 -93.02 REMARK 500 2 ILE A 10 69.81 -110.99 REMARK 500 2 GLN B 4 -84.50 -117.66 REMARK 500 2 HIS B 5 -172.53 -178.99 REMARK 500 2 VAL B 18 -72.11 -55.59 REMARK 500 2 CYS B 19 -74.28 -80.68 REMARK 500 2 PRO B 28 -178.75 -58.48 REMARK 500 3 ILE A 2 -44.40 -163.28 REMARK 500 3 CYS A 11 -160.23 -122.58 REMARK 500 3 CYS A 20 36.15 -95.21 REMARK 500 3 ASN B 3 22.35 -150.35 REMARK 500 3 GLN B 4 -94.54 -101.03 REMARK 500 3 HIS B 5 168.27 178.12 REMARK 500 3 TYR B 26 108.54 -52.47 REMARK 500 4 THR A 8 -82.33 -58.66 REMARK 500 4 CYS A 11 -162.32 -62.55 REMARK 500 4 GLN B 4 43.53 -99.33 REMARK 500 4 CYS B 7 142.91 179.66 REMARK 500 4 VAL B 18 -72.03 -85.12 REMARK 500 4 TYR B 26 109.13 -58.38 REMARK 500 4 PRO B 28 83.96 -52.69 REMARK 500 5 ILE A 2 -55.89 -167.53 REMARK 500 5 SER A 9 -169.38 -109.89 REMARK 500 5 CYS A 11 -174.24 -61.95 REMARK 500 5 ASN B 3 34.20 -156.76 REMARK 500 5 CYS B 7 120.61 179.61 REMARK 500 5 ARG B 22 -64.71 -99.86 REMARK 500 5 PHE B 25 -172.02 -176.11 REMARK 500 5 PRO B 28 109.94 -57.33 REMARK 500 6 ILE A 2 -44.61 -141.37 REMARK 500 6 CYS A 11 -169.44 -60.19 REMARK 500 6 ASN A 18 32.78 -94.49 REMARK 500 6 VAL B 2 -43.81 -161.68 REMARK 500 6 ASN B 3 29.16 -156.98 REMARK 500 6 VAL B 18 -75.19 -87.78 REMARK 500 6 CYS B 19 -76.36 -75.74 REMARK 500 7 THR A 8 -42.92 -160.95 REMARK 500 7 SER A 9 -125.55 -154.06 REMARK 500 7 ASN A 18 37.92 -96.64 REMARK 500 7 ASN B 3 30.09 -142.97 REMARK 500 7 CYS B 7 142.58 179.67 REMARK 500 7 CYS B 19 -70.16 -88.68 REMARK 500 REMARK 500 THIS ENTRY HAS 145 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL DBREF 1A7F A 1 21 UNP P01308 INS_HUMAN 90 110 DBREF 1A7F B 1 29 UNP P01308 INS_HUMAN 25 53 SEQADV 1A7F GLU B 16 UNP P01308 TYR 40 ENGINEERED MUTATION SEQADV 1A7F GLY B 24 UNP P01308 PHE 48 ENGINEERED MUTATION SEQRES 1 A 21 GLY ILE VAL GLU GLN CYS CYS THR SER ILE CYS SER LEU SEQRES 2 A 21 TYR GLN LEU GLU ASN TYR CYS ASN SEQRES 1 B 29 PHE VAL ASN GLN HIS LEU CYS GLY SER HIS LEU VAL GLU SEQRES 2 B 29 ALA LEU GLU LEU VAL CYS GLY GLU ARG GLY GLY PHE TYR SEQRES 3 B 29 THR PRO LYS HELIX 1 HE1 ILE A 2 CYS A 7 1 6 HELIX 2 HE2 LEU A 13 TYR A 19 1 7 HELIX 3 HE3 SER B 9 VAL B 18 1 10 SSBOND 1 CYS A 6 CYS A 11 1555 1555 2.02 SSBOND 2 CYS A 7 CYS B 7 1555 1555 2.02 SSBOND 3 CYS A 20 CYS B 19 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 - v 3 2 Bytes