Header list of 1apq.pdb file
Complete list - b 16 2 Bytes
HEADER COMPLEMENT 22-JUL-97 1APQ
TITLE STRUCTURE OF THE EGF-LIKE MODULE OF HUMAN C1R, NMR, 19 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: COMPLEMENT PROTEASE C1R;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: EGF-LIKE MODULE;
COMPND 5 EC: 3.4.21.41;
COMPND 6 ENGINEERED: YES;
COMPND 7 OTHER_DETAILS: CALCIUM-BINDING CONSENSUS SEQUENCE
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606
KEYWDS COMPLEMENT, EGF, CALCIUM BINDING, SERINE PROTEASE
EXPDTA SOLUTION NMR
NUMMDL 19
AUTHOR B.BERSCH,J.-F.HERNANDEZ,D.MARION,G.J.ARLAUD
REVDAT 3 16-FEB-22 1APQ 1 REMARK
REVDAT 2 24-FEB-09 1APQ 1 VERSN
REVDAT 1 17-SEP-97 1APQ 0
JRNL AUTH B.BERSCH,J.F.HERNANDEZ,D.MARION,G.J.ARLAUD
JRNL TITL SOLUTION STRUCTURE OF THE EPIDERMAL GROWTH FACTOR (EGF)-LIKE
JRNL TITL 2 MODULE OF HUMAN COMPLEMENT PROTEASE C1R, AN ATYPICAL MEMBER
JRNL TITL 3 OF THE EGF FAMILY.
JRNL REF BIOCHEMISTRY V. 37 1204 1998
JRNL REFN ISSN 0006-2960
JRNL PMID 9477945
JRNL DOI 10.1021/BI971851V
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH J.-F.HERNANDEZ,B.BERSCH,Y.PETILLOT,J.GAGNON,G.J.ARLAUD
REMARK 1 TITL CHEMICAL SYNTHESIS AND CHARACTERIZATION OF THE EGF-LIKE
REMARK 1 TITL 2 MODULE OF HUMAN COMPLEMENT PROTEASE C1R
REMARK 1 REF J.PEPT.RES. V. 49 221 1997
REMARK 1 REFN ISSN 1397-002X
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DISCOVER (MODIFICATION OF ST ST
REMARK 3 AUTHORS : BIOSYM
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 FOLLOWING JOURNAL CITATION : BLACKLEDGE ET AL., J. MOL. BIOL.
REMARK 3 245, 661-681 (1995).
REMARK 4
REMARK 4 1APQ 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_1000171105.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288
REMARK 210 PH : 6.7
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX-600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DISCOVER
REMARK 210 METHOD USED : SIMULATED ANNEALING, RESTRAINED
REMARK 210 MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 25
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 19
REMARK 210 CONFORMERS, SELECTION CRITERIA : EXPERIMENTAL ENERGY
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: 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 48 CA - CB - SG ANGL. DEV. = 7.5 DEGREES
REMARK 500 2 CYS A 48 CA - CB - SG ANGL. DEV. = 7.6 DEGREES
REMARK 500 9 CYS A 48 CA - CB - SG ANGL. DEV. = 8.1 DEGREES
REMARK 500 12 CYS A 48 CA - CB - SG ANGL. DEV. = 6.8 DEGREES
REMARK 500 15 CYS A 48 CA - CB - SG ANGL. DEV. = 6.9 DEGREES
REMARK 500 18 CYS A 48 CA - CB - SG ANGL. DEV. = 6.8 DEGREES
REMARK 500 19 CYS A 48 CA - CB - SG ANGL. DEV. = 8.2 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 SER A 33 -149.18 53.03
REMARK 500 1 ASP A 39 117.58 -168.71
REMARK 500 1 GLN A 43 102.96 -59.33
REMARK 500 1 CYS A 44 53.63 73.61
REMARK 500 1 HIS A 46 -83.58 -101.64
REMARK 500 1 PRO A 61 156.67 -47.02
REMARK 500 1 HIS A 70 -37.50 -158.21
REMARK 500 2 VAL A 24 -56.77 76.40
REMARK 500 2 LEU A 26 174.64 -55.50
REMARK 500 2 ASP A 27 92.59 65.93
REMARK 500 2 GLU A 28 -60.08 -153.07
REMARK 500 2 ARG A 32 -110.84 49.42
REMARK 500 2 LYS A 34 -62.60 67.95
REMARK 500 2 SER A 35 57.15 -151.59
REMARK 500 2 GLU A 38 151.90 76.41
REMARK 500 2 ASP A 39 75.78 -154.85
REMARK 500 2 PRO A 42 90.21 -17.80
REMARK 500 2 GLN A 45 -62.45 -6.97
REMARK 500 2 HIS A 46 -79.97 -88.00
REMARK 500 2 ARG A 69 43.17 85.26
REMARK 500 3 SER A 35 65.93 28.62
REMARK 500 3 GLU A 37 -70.05 66.45
REMARK 500 3 ASP A 39 130.96 166.44
REMARK 500 3 GLN A 43 -1.10 68.13
REMARK 500 3 GLN A 45 -85.66 -31.44
REMARK 500 3 HIS A 46 -72.89 -124.87
REMARK 500 3 PHE A 56 -72.04 -92.93
REMARK 500 3 CYS A 57 167.36 104.34
REMARK 500 3 HIS A 70 -27.41 -152.14
REMARK 500 4 GLU A 28 99.27 -36.73
REMARK 500 4 ALA A 30 -75.73 -120.48
REMARK 500 4 ARG A 32 168.82 63.28
REMARK 500 4 SER A 35 71.40 -68.42
REMARK 500 4 ASP A 39 -61.42 -155.54
REMARK 500 4 PRO A 42 170.93 -54.95
REMARK 500 4 GLN A 43 -111.31 -77.51
REMARK 500 4 CYS A 44 164.19 156.16
REMARK 500 4 HIS A 46 -94.12 -105.36
REMARK 500 5 GLU A 28 -36.12 -39.26
REMARK 500 5 SER A 35 -11.98 -150.33
REMARK 500 5 ASP A 39 92.16 -166.20
REMARK 500 5 GLN A 43 109.42 -58.92
REMARK 500 5 GLN A 45 -96.12 -60.44
REMARK 500 5 HIS A 46 -82.36 -83.46
REMARK 500 5 GLU A 67 -52.00 73.36
REMARK 500 5 ASP A 68 -24.19 114.13
REMARK 500 6 SER A 33 -63.15 -170.76
REMARK 500 6 LYS A 34 77.53 -63.94
REMARK 500 6 SER A 35 -68.90 -157.25
REMARK 500 6 ASP A 39 80.93 71.81
REMARK 500
REMARK 500 THIS ENTRY HAS 169 RAMACHANDRAN OUTLIERS.
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 3 TYR A 63 0.08 SIDE CHAIN
REMARK 500 3 ARG A 69 0.10 SIDE CHAIN
REMARK 500 4 ARG A 60 0.08 SIDE CHAIN
REMARK 500 5 TYR A 63 0.10 SIDE CHAIN
REMARK 500 6 PHE A 56 0.09 SIDE CHAIN
REMARK 500 8 HIS A 46 0.10 SIDE CHAIN
REMARK 500 9 TYR A 55 0.08 SIDE CHAIN
REMARK 500 12 TYR A 55 0.06 SIDE CHAIN
REMARK 500 12 TYR A 63 0.09 SIDE CHAIN
REMARK 500 13 TYR A 55 0.12 SIDE CHAIN
REMARK 500 13 TYR A 63 0.14 SIDE CHAIN
REMARK 500 15 HIS A 46 0.10 SIDE CHAIN
REMARK 500 19 TYR A 55 0.11 SIDE CHAIN
REMARK 500 19 TYR A 63 0.12 SIDE CHAIN
REMARK 500 19 ARG A 69 0.10 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: CAB
REMARK 800 EVIDENCE_CODE: UNKNOWN
REMARK 800 SITE_DESCRIPTION: PROBABLE CALCIUM BINDING SITE.
DBREF 1APQ A 23 75 UNP P00736 C1R_HUMAN 140 192
SEQRES 1 A 53 ALA VAL ASP LEU ASP GLU CYS ALA SER ARG SER LYS SER
SEQRES 2 A 53 GLY GLU GLU ASP PRO GLN PRO GLN CYS GLN HIS LEU CYS
SEQRES 3 A 53 HIS ASN TYR VAL GLY GLY TYR PHE CYS SER CYS ARG PRO
SEQRES 4 A 53 GLY TYR GLU LEU GLN GLU ASP ARG HIS SER CYS GLN ALA
SEQRES 5 A 53 GLU
SHEET 1 A 2 LEU A 47 TYR A 51 0
SHEET 2 A 2 GLY A 54 SER A 58 -1 N SER A 58 O LEU A 47
SSBOND 1 CYS A 29 CYS A 48 1555 1555 2.08
SSBOND 2 CYS A 44 CYS A 57 1555 1555 2.07
SSBOND 3 CYS A 59 CYS A 72 1555 1555 2.07
SITE 1 CAB 5 ASP A 25 LEU A 26 GLU A 28 ASN A 50
SITE 2 CAB 5 TYR A 51
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 16 2 Bytes