Header list of 2hcc.pdb file
Complete list - r 9 2 Bytes
HEADER CHEMOKINE 03-JUL-98 2HCC
TITLE SOLUTION STRUCTURE OF THE HUMAN CHEMOKINE HCC-2, NMR, 30 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HUMAN CHEMOKINE HCC-2;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 48-113 OF HCC-2 PRECURSOR;
COMPND 5 SYNONYM: MACROPHAGE INFLAMMATORY PROTEIN 5 (MIP-5), LEUKOTACTIN-1;
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 EXPRESSION_SYSTEM: PICHIA PASTORIS;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 4922
KEYWDS CHEMOKINE, HUMAN, HCC-2, MIP-5, LEUKOTACTIN-1, CHEMOTAXIS, CC-
KEYWDS 2 CHEMOKINE
EXPDTA SOLUTION NMR
NUMMDL 30
AUTHOR H.STICHT,S.E.ESCHER,K.SCHWEIMER,W.G.FORSSMANN,P.ROESCH,K.ADERMANN
REVDAT 3 09-MAR-22 2HCC 1 REMARK
REVDAT 2 24-FEB-09 2HCC 1 VERSN
REVDAT 1 13-JUL-99 2HCC 0
JRNL AUTH H.STICHT,S.E.ESCHER,K.SCHWEIMER,W.G.FORSSMANN,P.ROSCH,
JRNL AUTH 2 K.ADERMANN
JRNL TITL SOLUTION STRUCTURE OF THE HUMAN CC CHEMOKINE 2: A MONOMERIC
JRNL TITL 2 REPRESENTATIVE OF THE CC CHEMOKINE SUBTYPE.
JRNL REF BIOCHEMISTRY V. 38 5995 1999
JRNL REFN ISSN 0006-2960
JRNL PMID 10320325
JRNL DOI 10.1021/BI990065I
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH A.PARDIGOL,U.FORSSMANN,H.D.ZUCHT,P.LOETSCHER,
REMARK 1 AUTH 2 P.SCHULZ-KNAPPE,M.BAGGIOLINI,W.G.FORSSMANN,H.J.MAGERT
REMARK 1 TITL HCC-2, A HUMAN CHEMOKINE: GENE STRUCTURE, EXPRESSION
REMARK 1 TITL 2 PATTERN, AND BIOLOGICAL ACTIVITY
REMARK 1 REF PROC.NATL.ACAD.SCI.USA V. 95 6308 1998
REMARK 1 REFN ISSN 0027-8424
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.851
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: EXPERIMENTAL RESTRAINTS FOR THE
REMARK 3 STRUCTURE:
REMARK 4
REMARK 4 2HCC 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_1000178174.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 3.0
REMARK 210 IONIC STRENGTH : 0MM
REMARK 210 PRESSURE : 10E+5 PA ATM
REMARK 210 SAMPLE CONTENTS : H2O/D2O(9:1) OR D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : TWO-DIMENSIONAL 1H-1H
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 400 MHZ
REMARK 210 SPECTROMETER MODEL : DRX600; AMX400
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NDEE, X-PLOR
REMARK 210 METHOD USED : SIMULATED ANNEALING, RESTRAINED
REMARK 210 MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30
REMARK 210 CONFORMERS, SELECTION CRITERIA : ENERGY, AGREEMENT WITH
REMARK 210 EXPERIMENTAL DATA
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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: 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 9 143.89 -171.90
REMARK 500 1 SER A 18 3.31 -68.93
REMARK 500 1 TYR A 64 45.46 -151.83
REMARK 500 2 ALA A 4 -91.96 46.02
REMARK 500 2 ASP A 5 101.17 -174.53
REMARK 500 2 SER A 50 43.52 -141.93
REMARK 500 2 LYS A 62 89.09 -159.88
REMARK 500 2 TYR A 64 26.63 -148.12
REMARK 500 2 SER A 65 103.32 59.38
REMARK 500 3 ALA A 3 -178.32 -63.05
REMARK 500 3 SER A 22 117.85 -163.08
REMARK 500 3 PRO A 33 -169.85 -72.25
REMARK 500 3 PRO A 52 87.56 -67.43
REMARK 500 3 TYR A 64 47.37 179.19
REMARK 500 3 SER A 65 142.75 64.23
REMARK 500 4 SER A 9 -151.69 -151.50
REMARK 500 4 SER A 22 115.44 -161.23
REMARK 500 4 PRO A 52 82.78 -68.98
REMARK 500 5 PHE A 2 58.28 -164.97
REMARK 500 5 ASP A 5 104.60 -57.38
REMARK 500 5 PRO A 52 90.58 -68.84
REMARK 500 5 TYR A 64 62.43 -162.41
REMARK 500 5 SER A 65 166.87 56.34
REMARK 500 6 ALA A 3 -159.05 -146.34
REMARK 500 6 PRO A 52 96.14 -68.99
REMARK 500 7 ALA A 3 -140.21 52.35
REMARK 500 7 ALA A 4 153.68 67.65
REMARK 500 7 ASP A 5 112.13 -175.27
REMARK 500 7 TYR A 64 61.90 -173.17
REMARK 500 8 ALA A 4 -159.66 55.83
REMARK 500 8 THR A 26 -170.70 -65.37
REMARK 500 9 ALA A 3 -37.61 -164.48
REMARK 500 9 SER A 9 -157.18 -137.64
REMARK 500 9 ILE A 11 176.95 -47.24
REMARK 500 9 THR A 26 -168.38 -74.37
REMARK 500 9 PRO A 52 82.96 -69.83
REMARK 500 9 TYR A 64 54.16 -175.69
REMARK 500 10 ASP A 5 87.01 -150.14
REMARK 500 10 SER A 9 133.38 -175.49
REMARK 500 10 ILE A 11 175.28 -51.42
REMARK 500 11 PHE A 2 88.08 -162.16
REMARK 500 11 SER A 9 -152.40 -158.00
REMARK 500 11 SER A 18 6.80 -69.68
REMARK 500 11 PRO A 33 -163.47 -73.07
REMARK 500 11 TYR A 64 31.41 -144.28
REMARK 500 12 ALA A 3 -145.43 -108.45
REMARK 500 12 ILE A 11 -176.73 -53.43
REMARK 500 12 PRO A 52 94.92 -69.99
REMARK 500 12 TYR A 64 44.58 -170.27
REMARK 500 13 SER A 9 -164.51 -126.65
REMARK 500
REMARK 500 THIS ENTRY HAS 145 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 1 ARG A 43 0.32 SIDE CHAIN
REMARK 500 2 ARG A 43 0.30 SIDE CHAIN
REMARK 500 3 ARG A 43 0.21 SIDE CHAIN
REMARK 500 4 ARG A 43 0.20 SIDE CHAIN
REMARK 500 5 ARG A 43 0.32 SIDE CHAIN
REMARK 500 6 ARG A 43 0.19 SIDE CHAIN
REMARK 500 7 ARG A 43 0.30 SIDE CHAIN
REMARK 500 8 ARG A 43 0.30 SIDE CHAIN
REMARK 500 9 ARG A 43 0.24 SIDE CHAIN
REMARK 500 10 ARG A 43 0.30 SIDE CHAIN
REMARK 500 11 ARG A 43 0.26 SIDE CHAIN
REMARK 500 12 ARG A 43 0.23 SIDE CHAIN
REMARK 500 13 ARG A 43 0.18 SIDE CHAIN
REMARK 500 14 ARG A 43 0.15 SIDE CHAIN
REMARK 500 15 ARG A 43 0.30 SIDE CHAIN
REMARK 500 16 ARG A 43 0.30 SIDE CHAIN
REMARK 500 17 ARG A 43 0.20 SIDE CHAIN
REMARK 500 18 ARG A 43 0.32 SIDE CHAIN
REMARK 500 20 ARG A 43 0.21 SIDE CHAIN
REMARK 500 22 ARG A 43 0.23 SIDE CHAIN
REMARK 500 23 ARG A 43 0.26 SIDE CHAIN
REMARK 500 24 ARG A 43 0.21 SIDE CHAIN
REMARK 500 25 ARG A 43 0.23 SIDE CHAIN
REMARK 500 26 ARG A 43 0.11 SIDE CHAIN
REMARK 500 27 ARG A 43 0.31 SIDE CHAIN
REMARK 500 28 ARG A 43 0.14 SIDE CHAIN
REMARK 500 29 ARG A 43 0.25 SIDE CHAIN
REMARK 500 30 ARG A 43 0.28 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2HCC A 1 66 UNP Q16663 CCL15_HUMAN 48 113
SEQRES 1 A 66 HIS PHE ALA ALA ASP CYS CYS THR SER TYR ILE SER GLN
SEQRES 2 A 66 SER ILE PRO CYS SER LEU MET LYS SER TYR PHE GLU THR
SEQRES 3 A 66 SER SER GLU CYS SER LYS PRO GLY VAL ILE PHE LEU THR
SEQRES 4 A 66 LYS LYS GLY ARG GLN VAL CYS ALA LYS PRO SER GLY PRO
SEQRES 5 A 66 GLY VAL GLN ASP CYS MET LYS LYS LEU LYS PRO TYR SER
SEQRES 6 A 66 ILE
HELIX 1 1 CYS A 17 LEU A 19 5 3
HELIX 2 2 VAL A 54 LYS A 60 1 7
SHEET 1 A 3 ARG A 43 ALA A 47 0
SHEET 2 A 3 VAL A 35 THR A 39 -1 N THR A 39 O ARG A 43
SHEET 3 A 3 MET A 20 GLU A 25 -1 N PHE A 24 O ILE A 36
SSBOND 1 CYS A 6 CYS A 30 1555 1555 2.02
SSBOND 2 CYS A 7 CYS A 46 1555 1555 2.02
SSBOND 3 CYS A 17 CYS A 57 1555 1555 2.01
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