Header list of 1kyj.pdb file
Complete list - 29 20 Bytes
HEADER GLYCOPROTEIN, IMMUNE SYSTEM 04-FEB-02 1KYJ
TITLE TUMOR ASSOCIATED MUCIN MOTIF FROM CD43 PROTEIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: LEUKOSIALIN (CD43) FRAGMENT;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: N-TERMINAL GLYCOPENTAPEPTIDE;
COMPND 5 SYNONYM: PENTAPEPTIDE FRAGMENT OF SIALOPHORIN;
COMPND 6 ENGINEERED: YES;
COMPND 7 OTHER_DETAILS: SER A 1, THR A 2, THR A 3 MODIFIED WITH GLYCOSYLATION
COMPND 8 BY STF ANTIGEN
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: FRAGMENT OF HUMAN SEQUENCE
KEYWDS LEUKOSIALIN, CD43, MUCIN GLYCOPROTEIN, GLYCOPROTEIN, IMMUNE SYSTEM
EXPDTA SOLUTION NMR
NUMMDL 59
AUTHOR D.M.COLTART,L.J.WILLIAMS,P.W.GLUNZ,D.SAMES,S.D.KUDUK,J.B.SCHWARZ,X.-
AUTHOR 2 T.CHEN,A.K.ROYYURU,S.D.DANISHEFSKY,D.H.LIVE
REVDAT 5 29-JUL-20 1KYJ 1 COMPND REMARK HETNAM LINK
REVDAT 5 2 1 SITE ATOM
REVDAT 4 15-JUN-11 1KYJ 1 REMARK
REVDAT 3 24-FEB-09 1KYJ 1 VERSN
REVDAT 2 14-DEC-04 1KYJ 1 JRNL REMARK
REVDAT 1 20-FEB-02 1KYJ 0
SPRSDE 20-FEB-02 1KYJ 1SIA
JRNL AUTH D.M.COLTART,A.K.ROYYURU,L.J.WILLIAMS,P.W.GLUNZ,D.SAMES,
JRNL AUTH 2 S.D.KUDUK,J.B.SCHWARZ,X.T.CHEN,S.J.DANISHEFSKY,D.H.LIVE
JRNL TITL PRINCIPLES OF MUCIN ARCHITECTURE: STRUCTURAL STUDIES ON
JRNL TITL 2 SYNTHETIC GLYCOPEPTIDES BEARING CLUSTERED MONO-, DI-, TRI-,
JRNL TITL 3 AND HEXASACCHARIDE GLYCODOMAINS
JRNL REF J.AM.CHEM.SOC. V. 124 9833 2002
JRNL REFN ISSN 0002-7863
JRNL PMID 12175243
JRNL DOI 10.1021/JA020208F
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH D.H.LIVE,L.J.WILLIAMS,S.D.KUDUK,J.B.SCHWARZ,P.W.GLUNZ,
REMARK 1 AUTH 2 X.-T.CHEN,D.SAMES,R.A.KUMAR,S.J.DANISHEFSKY
REMARK 1 TITL PROBING CELL-SURFACE ARCHITECTURE THROUGH SYNTHESIS: AN NMR
REMARK 1 TITL 2 DETERMINED STRUCTURAL MOTIF FOR TUMOR-ASSOCIATED MUCINS
REMARK 1 REF PROC.NATL.ACAD.SCI.USA V. 96 3489 1999
REMARK 1 REFN ISSN 0027-8424
REMARK 1 DOI 10.1073/PNAS.96.7.3489
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1, X-PLOR 98
REMARK 3 AUTHORS : VARIAN INC. (VNMR), BRUNGER/MSI (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 REFINEMENT BASED ON 107 NOE'S 11 J COUPLING RESTRAINTS AND
REMARK 3 3 DIHEDRAL RESTRAINTS. SEE CITATION FOR FULL DESCRIPTION.
REMARK 4
REMARK 4 1KYJ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-FEB-02.
REMARK 100 THE DEPOSITION ID IS D_1000015470.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 291
REMARK 210 PH : 4.5
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 10 MM GLYCOPEPTIDE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 3D_TOCSY_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR 6.1, NMRPIPE 2.1
REMARK 210 METHOD USED : VNMR, NMRPIPE, X-PLOR, TORSION
REMARK 210 SPACE SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 59
REMARK 210 CONFORMERS, SELECTION CRITERIA : NO NOE VIOLATIONS GRETER THAN
REMARK 210 0.15A, NO COUPLING VIOLATION
REMARK 210 GREATER THAN 0.5 HZ, NO ANGLE
REMARK 210 VIOLATION GREATER THAN 5 DEG.
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK:
REMARK 210 COORDINATES ARE GIVEN ONLY FOR THE EXPERIMENTALLY DEFINED
REMARK 210 GLYCOPEPTIDE
REMARK 210 CORE RESIDUES. THESE ARE COMPRISED OF THE AMINO ACID UNITS IN THE
REMARK 210 PEPTIDE
REMARK 210 AND THE N-ACETYL-GALACTOSAMINE. COORDINATES FOR THE TERMINAL
REMARK 210 GALACTOSE AND
REMARK 210 SIALIC ACID OF EACH OF THE GLYCANS ARE NOT INCLUDED.
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 ALA A 4 -142.57 -84.99
REMARK 500 4 ALA A 4 -143.55 -85.30
REMARK 500 6 ALA A 4 -143.59 -84.99
REMARK 500 11 ALA A 4 -147.73 -153.51
REMARK 500 14 ALA A 4 -142.22 -84.74
REMARK 500 15 ALA A 4 -142.39 -85.09
REMARK 500 16 ALA A 4 -149.20 -152.37
REMARK 500 17 ALA A 4 -142.15 -84.84
REMARK 500 18 ALA A 4 -143.21 -84.96
REMARK 500 19 ALA A 4 -146.26 -154.78
REMARK 500 22 ALA A 4 -143.49 -84.77
REMARK 500 23 ALA A 4 -148.45 -153.67
REMARK 500 25 THR A 2 -159.50 -95.49
REMARK 500 25 ALA A 4 -143.59 -84.77
REMARK 500 27 THR A 2 -156.12 -94.80
REMARK 500 27 ALA A 4 -143.88 -84.68
REMARK 500 28 ALA A 4 -142.04 -85.20
REMARK 500 31 ALA A 4 -142.65 -85.04
REMARK 500 34 ALA A 4 -145.77 -154.62
REMARK 500 35 THR A 2 -155.09 -95.96
REMARK 500 37 THR A 2 -153.06 -96.65
REMARK 500 38 ALA A 4 -143.00 -84.76
REMARK 500 39 THR A 2 -158.67 -94.96
REMARK 500 39 ALA A 4 -143.31 -84.75
REMARK 500 40 THR A 2 -155.40 -95.59
REMARK 500 42 THR A 2 -157.10 -94.70
REMARK 500 42 ALA A 4 -141.80 -85.03
REMARK 500 43 ALA A 4 -147.59 -153.85
REMARK 500 44 THR A 2 -158.31 -96.14
REMARK 500 44 ALA A 4 -143.97 -84.85
REMARK 500 45 ALA A 4 -143.59 -85.30
REMARK 500 47 ALA A 4 -142.07 -84.47
REMARK 500 49 ALA A 4 -143.26 -84.59
REMARK 500 50 ALA A 4 -144.03 -84.82
REMARK 500 52 ALA A 4 -142.46 -85.08
REMARK 500 53 ALA A 4 -145.81 -154.30
REMARK 500 54 THR A 2 -158.78 -96.69
REMARK 500 55 ALA A 4 -144.04 -85.01
REMARK 500 56 THR A 2 -156.78 -97.36
REMARK 500 57 THR A 2 -156.69 -98.42
REMARK 500 57 ALA A 4 -142.72 -85.19
REMARK 500 58 ALA A 4 -146.12 -154.35
REMARK 500
REMARK 500 REMARK: NULL
REMARK 610
REMARK 610 MISSING HETEROATOM
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 610 I=INSERTION CODE):
REMARK 610 M RES C SSEQI
REMARK 610 1 A2G A 7
REMARK 610 1 A2G A 10
REMARK 610 1 A2G A 13
REMARK 610 2 A2G A 7
REMARK 610 2 A2G A 10
REMARK 610 2 A2G A 13
REMARK 610 3 A2G A 7
REMARK 610 3 A2G A 10
REMARK 610 3 A2G A 13
REMARK 610 4 A2G A 7
REMARK 610 4 A2G A 10
REMARK 610 4 A2G A 13
REMARK 610 5 A2G A 7
REMARK 610 5 A2G A 10
REMARK 610 5 A2G A 13
REMARK 610 6 A2G A 7
REMARK 610 6 A2G A 10
REMARK 610 6 A2G A 13
REMARK 610 7 A2G A 7
REMARK 610 7 A2G A 10
REMARK 610 7 A2G A 13
REMARK 610 8 A2G A 7
REMARK 610 8 A2G A 10
REMARK 610 8 A2G A 13
REMARK 610 9 A2G A 7
REMARK 610 9 A2G A 10
REMARK 610 9 A2G A 13
REMARK 610 10 A2G A 7
REMARK 610 10 A2G A 10
REMARK 610 10 A2G A 13
REMARK 610 11 A2G A 7
REMARK 610 11 A2G A 10
REMARK 610 11 A2G A 13
REMARK 610 12 A2G A 7
REMARK 610 12 A2G A 10
REMARK 610 12 A2G A 13
REMARK 610 13 A2G A 7
REMARK 610 13 A2G A 10
REMARK 610 13 A2G A 13
REMARK 610 14 A2G A 7
REMARK 610 14 A2G A 10
REMARK 610 14 A2G A 13
REMARK 610 15 A2G A 7
REMARK 610 15 A2G A 10
REMARK 610 15 A2G A 13
REMARK 610 16 A2G A 7
REMARK 610 16 A2G A 10
REMARK 610 16 A2G A 13
REMARK 610 17 A2G A 7
REMARK 610 17 A2G A 10
REMARK 610 17 A2G A 13
REMARK 610 18 A2G A 7
REMARK 610 18 A2G A 10
REMARK 610 18 A2G A 13
REMARK 610 19 A2G A 7
REMARK 610 19 A2G A 10
REMARK 610 19 A2G A 13
REMARK 610 20 A2G A 7
REMARK 610 20 A2G A 10
REMARK 610 20 A2G A 13
REMARK 610 21 A2G A 7
REMARK 610 21 A2G A 10
REMARK 610 21 A2G A 13
REMARK 610 22 A2G A 7
REMARK 610 22 A2G A 10
REMARK 610 22 A2G A 13
REMARK 610 23 A2G A 7
REMARK 610 23 A2G A 10
REMARK 610 23 A2G A 13
REMARK 610 24 A2G A 7
REMARK 610 24 A2G A 10
REMARK 610 24 A2G A 13
REMARK 610 25 A2G A 7
REMARK 610 25 A2G A 10
REMARK 610 25 A2G A 13
REMARK 610 26 A2G A 7
REMARK 610 26 A2G A 10
REMARK 610 26 A2G A 13
REMARK 610 27 A2G A 7
REMARK 610 27 A2G A 10
REMARK 610 27 A2G A 13
REMARK 610 28 A2G A 7
REMARK 610 28 A2G A 10
REMARK 610 28 A2G A 13
REMARK 610 29 A2G A 7
REMARK 610 29 A2G A 10
REMARK 610 29 A2G A 13
REMARK 610 30 A2G A 7
REMARK 610 30 A2G A 10
REMARK 610 30 A2G A 13
REMARK 610 31 A2G A 7
REMARK 610 31 A2G A 10
REMARK 610 31 A2G A 13
REMARK 610 32 A2G A 7
REMARK 610 32 A2G A 10
REMARK 610 32 A2G A 13
REMARK 610 33 A2G A 7
REMARK 610 33 A2G A 10
REMARK 610 33 A2G A 13
REMARK 610 34 A2G A 7
REMARK 610 34 A2G A 10
REMARK 610 34 A2G A 13
REMARK 610 35 A2G A 7
REMARK 610 35 A2G A 10
REMARK 610 35 A2G A 13
REMARK 610 36 A2G A 7
REMARK 610 36 A2G A 10
REMARK 610 36 A2G A 13
REMARK 610 37 A2G A 7
REMARK 610 37 A2G A 10
REMARK 610 37 A2G A 13
REMARK 610 38 A2G A 7
REMARK 610 38 A2G A 10
REMARK 610 38 A2G A 13
REMARK 610 39 A2G A 7
REMARK 610 39 A2G A 10
REMARK 610 39 A2G A 13
REMARK 610 40 A2G A 7
REMARK 610 40 A2G A 10
REMARK 610 40 A2G A 13
REMARK 610 41 A2G A 7
REMARK 610 41 A2G A 10
REMARK 610 41 A2G A 13
REMARK 610 42 A2G A 7
REMARK 610 42 A2G A 10
REMARK 610 42 A2G A 13
REMARK 610 43 A2G A 7
REMARK 610 43 A2G A 10
REMARK 610 43 A2G A 13
REMARK 610 44 A2G A 7
REMARK 610 44 A2G A 10
REMARK 610 44 A2G A 13
REMARK 610 45 A2G A 7
REMARK 610 45 A2G A 10
REMARK 610 45 A2G A 13
REMARK 610 46 A2G A 7
REMARK 610 46 A2G A 10
REMARK 610 46 A2G A 13
REMARK 610 47 A2G A 7
REMARK 610 47 A2G A 10
REMARK 610 47 A2G A 13
REMARK 610 48 A2G A 7
REMARK 610 48 A2G A 10
REMARK 610 48 A2G A 13
REMARK 610 49 A2G A 7
REMARK 610 49 A2G A 10
REMARK 610 49 A2G A 13
REMARK 610 50 A2G A 7
REMARK 610 50 A2G A 10
REMARK 610 50 A2G A 13
REMARK 610 51 A2G A 7
REMARK 610 51 A2G A 10
REMARK 610 51 A2G A 13
REMARK 610 52 A2G A 7
REMARK 610 52 A2G A 10
REMARK 610 52 A2G A 13
REMARK 610 53 A2G A 7
REMARK 610 53 A2G A 10
REMARK 610 53 A2G A 13
REMARK 610 54 A2G A 7
REMARK 610 54 A2G A 10
REMARK 610 54 A2G A 13
REMARK 610 55 A2G A 7
REMARK 610 55 A2G A 10
REMARK 610 55 A2G A 13
REMARK 610 56 A2G A 7
REMARK 610 56 A2G A 10
REMARK 610 56 A2G A 13
REMARK 610 57 A2G A 7
REMARK 610 57 A2G A 10
REMARK 610 57 A2G A 13
REMARK 610 58 A2G A 7
REMARK 610 58 A2G A 10
REMARK 610 58 A2G A 13
REMARK 610 59 A2G A 7
REMARK 610 59 A2G A 10
REMARK 610 59 A2G A 13
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 16963 RELATED DB: BMRB
DBREF 1KYJ A 0 5 PDB 1KYJ 1KYJ 0 5
SEQRES 1 A 6 ACE SER THR THR ALA VAL
MODRES 1KYJ SER A 1 SER GLYCOSYLATION SITE
MODRES 1KYJ THR A 2 THR GLYCOSYLATION SITE
MODRES 1KYJ THR A 3 THR GLYCOSYLATION SITE
HET ACE A 0 6
HET A2G A 7 25
HET A2G A 10 25
HET A2G A 13 25
HETNAM ACE ACETYL GROUP
HETNAM A2G 2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSE
FORMUL 1 ACE C2 H4 O
FORMUL 2 A2G 3(C8 H15 N O6)
LINK C ACE A 0 N SER A 1 1555 1555 1.33
LINK OG SER A 1 C1 A2G A 7 1555 1555 1.41
LINK OG1 THR A 2 C1 A2G A 10 1555 1555 1.42
LINK OG1 THR A 3 C1 A2G A 13 1555 1555 1.42
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 - 29 20 Bytes