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HEADER GLYCOPROTEIN 07-NOV-00 1HD4 TITLE SOLUTION STRUCTURE OF THE A-SUBUNIT OF HUMAN CHORIONIC TITLE 2 GONADOTROPIN [MODELED WITH DIANTENNARY GLYCAN AT ASN78] COMPND MOL_ID: 1; COMPND 2 MOLECULE: CHORIONIC GONADOTROPIN; COMPND 3 CHAIN: A; COMPND 4 OTHER_DETAILS: GLYCOSYLATED AT ASN52 AND ASN78 SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 OTHER_DETAILS: ISOLATED FROM URINE OF PREGNANT WOMAN KEYWDS HCG, GLYCOPROTEIN, CHORIONIC GONADOTROPIN, GLYCOPROTEIN KEYWDS 2 STRUCTURE, NMR, XPLOR EXPDTA NMR, 26 STRUCTURES AUTHOR P.J.A.ERBEL,Y.KARIMI-NEJAD,J.A.VAN KUIK,R.BOELENS, AUTHOR 2 J.P.KAMERLING,J.F.G.VLIEGENTHART REVDAT 2 01-APR-03 1HD4 1 JRNL REVDAT 1 07-DEC-00 1HD4 0 JRNL AUTH P.J.ERBEL,Y.KARIMI-NEJAD,J.A.VAN KUIK,R.BOELENS, JRNL AUTH 2 J.P.KAMERLING,J.F.VLIEGENTHART JRNL TITL EFFECTS OF THE N-LINKED GLYCANS ON THE 3D JRNL TITL 2 STRUCTURE OF THE FREE ALPHA-SUBUNIT OF HUMAN JRNL TITL 3 CHORIONIC GONADOTROPIN. JRNL REF BIOCHEMISTRY V. 39 6012 2000 JRNL REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XPLOR 3.851 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1HD4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 REMARK 4 REMARK 4 THIS IS THE REMEDIATED VERSION OF THIS PDB ENTRY. REMARK 4 REMEDIATED DATA FILE REVISION 3.101 (2007-05-31) REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY EBI . REMARK 100 THE EBI ID CODE IS EBI-5506 . REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 328 REMARK 210 PH : 5.1 REMARK 210 IONIC STRENGTH : 100 MM REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 600 MHZ, 750 MHZ REMARK 210 SPECTROMETER MODEL : AMX, DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER, VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XPLOR REMARK 210 METHOD USED : DG/SA REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 150 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 26 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: STRUCTURAL STATISTICS FOR THE FAMILY OF 27 AHCG REMARK 210 CONFORMERS EXCLUDE THE FLEXIBLE LOOP AND ENDS, SEGMENTS 1-10, REMARK 210 29-58 AND 85-92 (SEE REFERENCE) 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 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: ENGH AND HUBER, 1991 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 1 LEU A 26 N - CA - CB ANGL. DEV. = -5.3 DEGREES REMARK 500 3 GLU A 77 N - CA - C ANGL. DEV. = -6.1 DEGREES REMARK 500 4 LEU A 26 N - CA - CB ANGL. DEV. = -5.3 DEGREES REMARK 500 4 GLU A 77 N - CA - C ANGL. DEV. = -5.5 DEGREES REMARK 500 5 GLU A 77 N - CA - C ANGL. DEV. = -5.4 DEGREES REMARK 500 6 GLU A 77 N - CA - C ANGL. DEV. = -5.5 DEGREES REMARK 500 7 GLU A 77 N - CA - C ANGL. DEV. = -5.7 DEGREES REMARK 500 8 GLU A 77 N - CA - C ANGL. DEV. = -5.8 DEGREES REMARK 500 9 GLU A 77 N - CA - C ANGL. DEV. = -5.9 DEGREES REMARK 500 10 LEU A 26 N - CA - CB ANGL. DEV. = -5.2 DEGREES REMARK 500 12 LEU A 26 CA - CB - CG ANGL. DEV. = -5.2 DEGREES REMARK 500 12 GLU A 77 N - CA - C ANGL. DEV. = -6.3 DEGREES REMARK 500 13 GLU A 77 N - CA - C ANGL. DEV. = -5.4 DEGREES REMARK 500 15 GLU A 77 N - CA - C ANGL. DEV. = -5.5 DEGREES REMARK 500 16 GLU A 77 N - CA - C ANGL. DEV. = -5.9 DEGREES REMARK 500 18 LEU A 26 N - CA - CB ANGL. DEV. = -6.2 DEGREES REMARK 500 20 GLU A 77 N - CA - C ANGL. DEV. = -5.5 DEGREES REMARK 500 22 GLU A 77 N - CA - C ANGL. DEV. = -5.7 DEGREES REMARK 500 23 GLU A 77 N - CA - C ANGL. DEV. = -5.9 DEGREES REMARK 500 24 LEU A 26 N - CA - CB ANGL. DEV. = -5.6 DEGREES REMARK 500 24 LEU A 26 CA - CB - CG ANGL. DEV. = -5.4 DEGREES REMARK 500 24 GLU A 77 N - CA - C ANGL. DEV. = -5.5 DEGREES REMARK 500 25 LEU A 26 N - CA - CB ANGL. DEV. = -5.2 DEGREES REMARK 500 25 GLU A 77 N - CA - C ANGL. DEV. = -5.5 DEGREES REMARK 500 26 GLU A 77 N - CA - C ANGL. DEV. = -5.3 DEGREES DBREF 1HD4 A 1 92 UNP P01215 GLHA_HUMAN 25 116 SEQRES 1 A 92 ALA PRO ASP VAL GLN ASP CYS PRO GLU CYS THR LEU GLN SEQRES 2 A 92 GLU ASN PRO PHE PHE SER GLN PRO GLY ALA PRO ILE LEU SEQRES 3 A 92 GLN CYS MET GLY CYS CYS PHE SER ARG ALA TYR PRO THR SEQRES 4 A 92 PRO LEU ARG SER LYS LYS THR MET LEU VAL GLN LYS ASN SEQRES 5 A 92 VAL THR SER GLU SER THR CYS CYS VAL ALA LYS SER TYR SEQRES 6 A 92 ASN ARG VAL THR VAL MET GLY GLY PHE LYS VAL GLU ASN SEQRES 7 A 92 HIS THR ALA CYS HIS CYS SER THR CYS TYR TYR HIS LYS SEQRES 8 A 92 SER MODRES 1HD4 ASN A 78 ASN GLYCOSYLATION SITE HET NAG A 178 27 HET NAG A 179 27 HET BMA A 180 20 HET MAN A 181 21 HET MAN A 182 21 HET NAG A 183 27 HET NAG A 184 27 HET GAL A 185 22 HET GAL A 186 22 HETNAM NAG N-ACETYL-D-GLUCOSAMINE HETNAM BMA BETA-D-MANNOSE HETNAM MAN ALPHA-D-MANNOSE HETNAM GAL BETA-D-GALACTOSE HETSYN NAG NAG FORMUL 2 NAG 4(C8 H15 N O6) FORMUL 2 BMA C6 H12 O6 FORMUL 2 MAN 2(C6 H12 O6) FORMUL 2 GAL 2(C6 H12 O6) SSBOND 1 CYS A 7 CYS A 31 SSBOND 2 CYS A 10 CYS A 60 SSBOND 3 CYS A 28 CYS A 82 SSBOND 4 CYS A 32 CYS A 84 SSBOND 5 CYS A 59 CYS A 87 LINK ND2 ASN A 78 C1 NAG A 178 LINK O4 NAG A 178 C1 NAG A 179 LINK O4 NAG A 179 C1 BMA A 180 LINK O6 BMA A 180 C1 MAN A 182 LINK O3 BMA A 180 C1 MAN A 181 LINK O2 MAN A 181 C1 NAG A 184 LINK O2 MAN A 182 C1 NAG A 183 LINK O4 NAG A 183 C1 GAL A 186 LINK O4 NAG A 184 C1 GAL A 185 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