Header list of 2a55.pdb file
Complete list - r 9 2 Bytes
HEADER IMMUNE SYSTEM 30-JUN-05 2A55
TITLE SOLUTION STRUCTURE OF THE TWO N-TERMINAL CCP MODULES OF C4B-BINDING
TITLE 2 PROTEIN (C4BP) ALPHA-CHAIN.
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: C4B-BINDING PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: MODULES 1 AND 2 OF C4BP ALPHA-CHAIN, RESIDUES 49-126;
COMPND 5 SYNONYM: C4BP, PROLINE-RICH PROTEIN, PRP;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: C4BPA;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)CODONPLUS-RP;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET16
KEYWDS COMPLEMENT, SCR, CCP MODULE, IMMUNE SYSTEM
EXPDTA SOLUTION NMR
NUMMDL 40
AUTHOR H.T.JENKINS,L.MARK,G.BALL,G.LINDAHL,D.UHRIN,A.M.BLOM,P.N.BARLOW
REVDAT 4 09-MAR-22 2A55 1 REMARK SEQADV
REVDAT 3 24-FEB-09 2A55 1 VERSN
REVDAT 2 21-FEB-06 2A55 1 JRNL
REVDAT 1 13-DEC-05 2A55 0
JRNL AUTH H.T.JENKINS,L.MARK,G.BALL,J.PERSSON,G.LINDAHL,D.UHRIN,
JRNL AUTH 2 A.M.BLOM,P.N.BARLOW
JRNL TITL HUMAN C4B-BINDING PROTEIN, STRUCTURAL BASIS FOR INTERACTION
JRNL TITL 2 WITH STREPTOCOCCAL M PROTEIN, A MAJOR BACTERIAL VIRULENCE
JRNL TITL 3 FACTOR
JRNL REF J.BIOL.CHEM. V. 281 3690 2006
JRNL REFN ISSN 0021-9258
JRNL PMID 16330538
JRNL DOI 10.1074/JBC.M511563200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.1, CNS 1.1
REMARK 3 AUTHORS : BRUNGER (CNS), BRUNGER (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON 3032 NOE
REMARK 3 -DERIVED DISTANCE RESTRAINTS AND 219 RDC RESTRAINTS
REMARK 4
REMARK 4 2A55 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-JUL-05.
REMARK 100 THE DEPOSITION ID IS D_1000033500.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 310; 310
REMARK 210 PH : 4.5; 5.5
REMARK 210 IONIC STRENGTH : 20 MM SODIUM ACETATE BUFFER; 20
REMARK 210 MM SODIUM ACETATE BUFFER, 90 MM
REMARK 210 NACL
REMARK 210 PRESSURE : 1 ATM; 1 ATM
REMARK 210 SAMPLE CONTENTS : 2.5 MM C4BP12 U-13C, 15N, 20 MM
REMARK 210 SODIUM ACETATE BUFFER, PH 4.5,
REMARK 210 90% H2O, 10% D2O; 0.70 MM C4BP12
REMARK 210 U-13C, 15N, 7.3 MG/ML PF1 PHAGE,
REMARK 210 20 MM SODIUM ACETATE BUFFER, PH
REMARK 210 5.5, 90 MM NACL, 90% H2O, 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY; 3D_15N
REMARK 210 -SEPARATED_NOESY; NH-IPAP 15N
REMARK 210 HSQC; NC-HN(A/B-NC'-J); CC-HN(A/
REMARK 210 B-COCA-J); CAHA-2D J-(HNCO)CANH
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : AZARA 2.7, ANSIG 3.3
REMARK 210 METHOD USED : MOLECULAR DYNAMICS SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 40
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: ALL RDC EXPERIMENTS (I.E. NH-IPAP 15N HSQC,, NC-HN(A/B-NC'
REMARK 210 -J), CC-HN(A/B-COCA-J), CAHA-2D J-(HNCO)CANH WERE RECORDED TWICE,
REMARK 210 ONCE IN ALIGNED MEDIA (SOLUTION ID 2) AND ONCE IN UNALIGNED
REMARK 210 MEDIA (SOLUTION ID 1)
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 THR A 25 HB3 CYS A 48 1.35
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 PRO A 6 -175.62 -60.19
REMARK 500 1 PHE A 10 42.30 -99.32
REMARK 500 1 ALA A 11 -171.93 164.57
REMARK 500 1 ALA A 12 143.98 -170.39
REMARK 500 1 ASP A 15 -126.20 -167.74
REMARK 500 1 ILE A 16 92.14 40.36
REMARK 500 1 LEU A 18 34.47 -76.71
REMARK 500 1 THR A 21 -33.38 -132.45
REMARK 500 1 PHE A 23 -2.01 -143.10
REMARK 500 1 LYS A 24 175.27 53.88
REMARK 500 1 LYS A 30 -84.98 -109.31
REMARK 500 1 TYR A 31 135.38 70.35
REMARK 500 1 LEU A 34 166.75 -47.09
REMARK 500 1 VAL A 38 -154.63 -134.96
REMARK 500 1 ARG A 39 99.18 -28.88
REMARK 500 1 SER A 40 -3.05 178.08
REMARK 500 1 SER A 42 -13.95 -157.16
REMARK 500 1 THR A 43 -169.30 -167.98
REMARK 500 1 GLN A 44 62.15 166.63
REMARK 500 1 SER A 50 56.14 -106.74
REMARK 500 1 TYR A 56 173.91 171.33
REMARK 500 1 THR A 58 58.04 -90.40
REMARK 500 1 CYS A 60 119.73 65.11
REMARK 500 1 LYS A 63 88.35 -164.82
REMARK 500 1 LYS A 79 -42.61 -171.94
REMARK 500 1 ASP A 81 8.77 59.83
REMARK 500 1 PHE A 84 140.54 -36.40
REMARK 500 1 SER A 91 109.23 -160.64
REMARK 500 1 SER A 93 176.60 -46.96
REMARK 500 1 GLU A 94 -76.71 -39.42
REMARK 500 1 SER A 101 96.47 171.97
REMARK 500 1 ASP A 110 -95.22 62.95
REMARK 500 1 ARG A 111 90.31 -164.64
REMARK 500 1 VAL A 113 139.95 63.58
REMARK 500 1 TRP A 115 151.58 -38.36
REMARK 500 1 PRO A 118 -145.31 -93.93
REMARK 500 1 PRO A 120 -132.02 -83.49
REMARK 500 1 LEU A 125 -170.51 -69.08
REMARK 500 2 ASN A 1 133.98 64.51
REMARK 500 2 PRO A 6 -178.39 -66.93
REMARK 500 2 THR A 7 62.95 -103.69
REMARK 500 2 ALA A 11 -159.82 -147.37
REMARK 500 2 MET A 14 -10.51 -148.31
REMARK 500 2 ILE A 16 -34.72 -167.11
REMARK 500 2 LEU A 18 80.68 35.59
REMARK 500 2 THR A 19 -19.16 -146.44
REMARK 500 2 THR A 21 -47.27 -132.36
REMARK 500 2 LYS A 24 173.54 -51.52
REMARK 500 2 THR A 27 24.01 -66.86
REMARK 500 2 THR A 28 124.57 -22.41
REMARK 500
REMARK 500 THIS ENTRY HAS 1483 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2A55 A 1 124 UNP P04003 C4BP_HUMAN 49 172
SEQADV 2A55 MET A 0 UNP P04003 INITIATING METHIONINE
SEQADV 2A55 LEU A 125 UNP P04003 CLONING ARTIFACT
SEQADV 2A55 GLU A 126 UNP P04003 CLONING ARTIFACT
SEQADV 2A55 HIS A 127 UNP P04003 EXPRESSION TAG
SEQADV 2A55 HIS A 128 UNP P04003 EXPRESSION TAG
SEQADV 2A55 HIS A 129 UNP P04003 EXPRESSION TAG
SEQADV 2A55 HIS A 130 UNP P04003 EXPRESSION TAG
SEQADV 2A55 HIS A 131 UNP P04003 EXPRESSION TAG
SEQADV 2A55 HIS A 132 UNP P04003 EXPRESSION TAG
SEQRES 1 A 133 MET ASN CYS GLY PRO PRO PRO THR LEU SER PHE ALA ALA
SEQRES 2 A 133 PRO MET ASP ILE THR LEU THR GLU THR ARG PHE LYS THR
SEQRES 3 A 133 GLY THR THR LEU LYS TYR THR CYS LEU PRO GLY TYR VAL
SEQRES 4 A 133 ARG SER HIS SER THR GLN THR LEU THR CYS ASN SER ASP
SEQRES 5 A 133 GLY GLU TRP VAL TYR ASN THR PHE CYS ILE TYR LYS ARG
SEQRES 6 A 133 CYS ARG HIS PRO GLY GLU LEU ARG ASN GLY GLN VAL GLU
SEQRES 7 A 133 ILE LYS THR ASP LEU SER PHE GLY SER GLN ILE GLU PHE
SEQRES 8 A 133 SER CYS SER GLU GLY PHE PHE LEU ILE GLY SER THR THR
SEQRES 9 A 133 SER ARG CYS GLU VAL GLN ASP ARG GLY VAL GLY TRP SER
SEQRES 10 A 133 HIS PRO LEU PRO GLN CYS GLU ILE LEU GLU HIS HIS HIS
SEQRES 11 A 133 HIS HIS HIS
SHEET 1 A 2 TYR A 37 VAL A 38 0
SHEET 2 A 2 ILE A 61 TYR A 62 -1 O ILE A 61 N VAL A 38
SHEET 1 B 2 THR A 47 CYS A 48 0
SHEET 2 B 2 TRP A 54 VAL A 55 -1 O VAL A 55 N THR A 47
SSBOND 1 CYS A 2 CYS A 48 1555 1555 2.03
SSBOND 2 CYS A 33 CYS A 60 1555 1555 2.03
SSBOND 3 CYS A 65 CYS A 106 1555 1555 2.03
SSBOND 4 CYS A 92 CYS A 122 1555 1555 2.03
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 9 2 Bytes