Header list of 2fnb.pdb file
Complete list - r 27 2 Bytes
HEADER PROTEIN BINDING 16-DEC-98 2FNB
TITLE NMR STRUCTURE OF THE FIBRONECTIN ED-B DOMAIN, NMR, 20 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PROTEIN (FIBRONECTIN);
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: TYPE III DOMAIN;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS ED-B, FIBRONECTIN, TYPEIII DOMAIN, ANGIOGENESIS, PROTEIN BINDING
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR R.FATTORUSSO,M.PELLECCHIA,F.VITI,P.NERI,D.NERI,K.WUTHRICH
REVDAT 4 27-APR-16 2FNB 1 ATOM REMARK VERSN
REVDAT 3 24-FEB-09 2FNB 1 VERSN
REVDAT 2 29-DEC-99 2FNB 4 HEADER COMPND REMARK JRNL
REVDAT 2 2 4 ATOM SOURCE SEQRES
REVDAT 1 23-DEC-98 2FNB 0
JRNL AUTH R.FATTORUSSO,M.PELLECCHIA,F.VITI,P.NERI,D.NERI,K.WUTHRICH
JRNL TITL NMR STRUCTURE OF THE HUMAN ONCOFOETAL FIBRONECTIN ED-B
JRNL TITL 2 DOMAIN, A SPECIFIC MARKER FOR ANGIOGENESIS.
JRNL REF STRUCTURE FOLD.DES. V. 7 381 1999
JRNL REFN ISSN 0969-2126
JRNL PMID 10196121
JRNL DOI 10.1016/S0969-2126(99)80051-3
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : OPAL VERSION 2.6
REMARK 3 AUTHORS : LUGINBUHL, GUNTERT, BILLETER,WUTHRICH
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 JRNL CITATION ABOVE
REMARK 4
REMARK 4 2FNB COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-SEP-99.
REMARK 100 THE RCSB ID CODE IS RCSB008408.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : 63 MM
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DYANA
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 : TARGET FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 5
REMARK 210
REMARK 210 REMARK: SEE JRNL ARTICLE FOR DETAILS
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 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 470 I=INSERTION CODE):
REMARK 470 M RES CSSEQI ATOMS
REMARK 470 18 ASP A 11 OD1
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 OD1 ASP A 74 HG1 THR A 92 1.59
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 9 VAL A 41 CG1 - CB - CG2 ANGL. DEV. = -10.8 DEGREES
REMARK 500 10 ARG A 25 NE - CZ - NH2 ANGL. DEV. = -3.5 DEGREES
REMARK 500 11 TYR A 62 CB - CG - CD2 ANGL. DEV. = -4.2 DEGREES
REMARK 500 12 VAL A 41 CG1 - CB - CG2 ANGL. DEV. = -10.3 DEGREES
REMARK 500 16 VAL A 41 CG1 - CB - CG2 ANGL. DEV. = -9.9 DEGREES
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 GLU A 5 -77.75 -135.16
REMARK 500 1 ASN A 30 40.49 -79.73
REMARK 500 1 SER A 32 -22.63 159.31
REMARK 500 1 THR A 33 -3.57 -165.06
REMARK 500 1 ILE A 48 105.53 -45.69
REMARK 500 1 ILE A 50 -82.79 -122.81
REMARK 500 1 SER A 57 -22.02 154.19
REMARK 500 1 ASN A 82 104.63 -34.58
REMARK 500 2 SER A 21 171.96 170.48
REMARK 500 2 SER A 32 38.52 -63.39
REMARK 500 2 THR A 33 -12.42 -169.27
REMARK 500 2 ALA A 44 99.29 -65.09
REMARK 500 2 ILE A 48 106.13 -43.09
REMARK 500 2 ILE A 50 -82.13 -84.06
REMARK 500 2 SER A 57 -41.45 153.64
REMARK 500 2 ASN A 82 108.72 -34.69
REMARK 500 3 ARG A 2 22.24 -68.16
REMARK 500 3 SER A 4 75.05 -171.26
REMARK 500 3 GLU A 5 -106.06 -135.78
REMARK 500 3 LEU A 9 83.89 -66.93
REMARK 500 3 SER A 21 153.18 177.05
REMARK 500 3 THR A 33 -4.16 -160.08
REMARK 500 3 GLU A 46 17.04 -150.83
REMARK 500 3 ILE A 48 106.24 -45.55
REMARK 500 3 SER A 57 -43.07 155.23
REMARK 500 3 ASN A 82 110.43 -37.69
REMARK 500 4 ARG A 2 -28.64 -164.40
REMARK 500 4 SER A 4 -165.24 -78.18
REMARK 500 4 GLU A 5 -80.27 -99.14
REMARK 500 4 LEU A 9 75.85 -67.90
REMARK 500 4 ASN A 30 41.44 -75.33
REMARK 500 4 ILE A 48 106.68 -46.13
REMARK 500 4 ILE A 50 -80.03 -93.64
REMARK 500 4 SER A 57 -29.42 166.29
REMARK 500 4 ASN A 82 112.75 -39.64
REMARK 500 5 GLU A 5 -100.96 -77.18
REMARK 500 5 ILE A 17 48.09 -76.10
REMARK 500 5 ASN A 30 48.61 37.86
REMARK 500 5 SER A 32 -104.45 -178.45
REMARK 500 5 ILE A 34 128.25 -34.21
REMARK 500 5 ALA A 44 95.37 -67.31
REMARK 500 5 ILE A 48 105.13 -45.53
REMARK 500 5 PHE A 51 175.95 54.59
REMARK 500 5 SER A 57 -41.21 157.22
REMARK 500 5 ILE A 81 -164.85 -115.85
REMARK 500 5 ASN A 82 99.82 -39.56
REMARK 500 6 SER A 4 93.66 -69.16
REMARK 500 6 SER A 21 161.96 179.14
REMARK 500 6 ASN A 30 43.55 -75.76
REMARK 500 6 SER A 32 -61.07 165.99
REMARK 500
REMARK 500 THIS ENTRY HAS 200 RAMACHANDRAN OUTLIERS.
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 GLN A 93 GLN A 94 5 149.82
REMARK 500 ARG A 2 GLY A 3 15 -149.40
REMARK 500 SER A 4 GLU A 5 19 -148.87
REMARK 500 THR A 33 ILE A 34 20 146.20
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 1 ARG A 2 0.11 SIDE CHAIN
REMARK 500 1 TYR A 37 0.09 SIDE CHAIN
REMARK 500 1 TYR A 62 0.08 SIDE CHAIN
REMARK 500 2 ARG A 2 0.09 SIDE CHAIN
REMARK 500 3 TYR A 61 0.08 SIDE CHAIN
REMARK 500 4 TYR A 61 0.07 SIDE CHAIN
REMARK 500 4 TYR A 62 0.08 SIDE CHAIN
REMARK 500 5 TYR A 61 0.08 SIDE CHAIN
REMARK 500 5 TYR A 62 0.12 SIDE CHAIN
REMARK 500 8 ARG A 2 0.09 SIDE CHAIN
REMARK 500 8 ARG A 38 0.08 SIDE CHAIN
REMARK 500 9 ARG A 25 0.09 SIDE CHAIN
REMARK 500 10 ARG A 38 0.11 SIDE CHAIN
REMARK 500 10 TYR A 62 0.12 SIDE CHAIN
REMARK 500 11 ARG A 2 0.09 SIDE CHAIN
REMARK 500 11 ARG A 38 0.10 SIDE CHAIN
REMARK 500 12 TYR A 61 0.07 SIDE CHAIN
REMARK 500 12 TYR A 62 0.08 SIDE CHAIN
REMARK 500 13 ARG A 2 0.09 SIDE CHAIN
REMARK 500 13 TYR A 62 0.07 SIDE CHAIN
REMARK 500 15 ARG A 25 0.17 SIDE CHAIN
REMARK 500 16 ARG A 25 0.12 SIDE CHAIN
REMARK 500 16 ARG A 38 0.10 SIDE CHAIN
REMARK 500 17 TYR A 37 0.08 SIDE CHAIN
REMARK 500 17 ARG A 38 0.11 SIDE CHAIN
REMARK 500 20 ARG A 25 0.13 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CHIRAL CENTERS
REMARK 500
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)
REMARK 500
REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS
REMARK 500 5 PHE A 51 24.3 L L OUTSIDE RANGE
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2FNB A 1 95 UNP P02751 FINC_HUMAN 1261 1355
SEQADV 2FNB MET A 1 UNP P02751 THR 1261 CONFLICT
SEQADV 2FNB ARG A 2 UNP P02751 VAL 1262 CONFLICT
SEQADV 2FNB GLY A 3 UNP P02751 VAL 1263 CONFLICT
SEQADV 2FNB SER A 4 UNP P02751 PRO 1264 CONFLICT
SEQRES 1 A 95 MET ARG GLY SER GLU VAL PRO GLN LEU THR ASP LEU SER
SEQRES 2 A 95 PHE VAL ASP ILE THR ASP SER SER ILE GLY LEU ARG TRP
SEQRES 3 A 95 THR PRO LEU ASN SER SER THR ILE ILE GLY TYR ARG ILE
SEQRES 4 A 95 THR VAL VAL ALA ALA GLY GLU GLY ILE PRO ILE PHE GLU
SEQRES 5 A 95 ASP PHE VAL ASP SER SER VAL GLY TYR TYR THR VAL THR
SEQRES 6 A 95 GLY LEU GLU PRO GLY ILE ASP TYR ASP ILE SER VAL ILE
SEQRES 7 A 95 THR LEU ILE ASN GLY GLY GLU SER ALA PRO THR THR LEU
SEQRES 8 A 95 THR GLN GLN THR
SHEET 1 A 3 SER A 13 VAL A 15 0
SHEET 2 A 3 ILE A 22 ARG A 25 -1 N ARG A 25 O SER A 13
SHEET 3 A 3 TYR A 61 VAL A 64 -1 N VAL A 64 O ILE A 22
SHEET 1 B 4 GLU A 52 PHE A 54 0
SHEET 2 B 4 GLY A 36 ALA A 44 -1 N ILE A 39 O ASP A 53
SHEET 3 B 4 ASP A 72 LEU A 80 -1 N LEU A 80 O GLY A 36
SHEET 4 B 4 LEU A 91 GLN A 94 -1 N GLN A 93 O TYR A 73
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 - r 27 2 Bytes