Header list of 3cys.pdb file
Complete list - v 1 2 Bytes
HEADER ISOMERASE/IMMUNOSUPPRESSANT 28-FEB-94 3CYS TITLE DETERMINATION OF THE NMR SOLUTION STRUCTURE OF THE CYCLOPHILIN A- TITLE 2 CYCLOSPORIN A COMPLEX COMPND MOL_ID: 1; COMPND 2 MOLECULE: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: PPIASE, ROTAMASE, CYCLOPHILIN A; COMPND 5 EC: 5.2.1.8; COMPND 6 ENGINEERED: YES; COMPND 7 MOL_ID: 2; COMPND 8 MOLECULE: CYCLOSPORIN A; COMPND 9 CHAIN: B; COMPND 10 SYNONYM: CYCLOSPORINE, CICLOSPORIN, CICLOSPORINE; COMPND 11 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 MOL_ID: 2; SOURCE 6 ORGANISM_SCIENTIFIC: TOLYPOCLADIUM INFLATUM; SOURCE 7 ORGANISM_TAXID: 29910 KEYWDS ISOMERASE-IMMUNOSUPPRESSANT COMPLEX, CYCLOPHILIN-CYCLOSPORIN COMPLEX, KEYWDS 2 CYCLOSPORIN A, IMMUNOSUPPRESSANT, CYCLOPHILIN EXPDTA SOLUTION NMR NUMMDL 22 AUTHOR C.SPITZFADEN,W.BRAUN,G.WIDER,H.WIDMER,K.WUTHRICH REVDAT 6 01-NOV-17 3CYS 1 REMARK REVDAT 5 27-JUL-11 3CYS 1 HETATM REMARK REVDAT 4 13-JUL-11 3CYS 1 VERSN REVDAT 3 25-AUG-09 3CYS 1 SOURCE REVDAT 2 24-FEB-09 3CYS 1 VERSN REVDAT 1 31-AUG-94 3CYS 0 SPRSDE 31-AUG-94 3CYS 2CYS JRNL AUTH C.SPITZFADEN,W.BRAUN,G.WIDER,H.WIDMER,K.WUTHRICH JRNL TITL DETERMINATION OF THE NMR SOLUTION STRUCTURE OF THE JRNL TITL 2 CYCLOPHILIN A-CYCLOSPORIN A COMPLEX. JRNL REF J.BIOMOL.NMR V. 4 463 1994 JRNL REFN ISSN 0925-2738 JRNL PMID 8075536 JRNL DOI 10.1007/BF00156614 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH C.WEBER,G.WIDER,B.VON FREYBERG,R.TRABER,W.BRAUN,H.WIDMER, REMARK 1 AUTH 2 K.WUTHRICH REMARK 1 TITL THE NMR STRUCTURE OF CYCLOSPORIN A BOUND TO CYCLOPHILIN IN REMARK 1 TITL 2 AQUEOUS SOLUTION. REMARK 1 REF BIOCHEMISTRY V. 30 6563 1991 REMARK 1 REFN ISSN 0006-2960 REMARK 1 PMID 2054355 REMARK 1 DOI 10.1021/BI00240A029 REMARK 1 REFERENCE 2 REMARK 1 AUTH K.WUTHRICH,B.VON FREYBERG,C.WEBER,G.WIDER,R.TRABER,H.WIDMER, REMARK 1 AUTH 2 W.BRAUN REMARK 1 TITL RECEPTOR-INDUCED CONFORMATION CHANGE OF THE REMARK 1 TITL 2 IMMUNOSUPPRESSANT CYCLOSPORIN A. REMARK 1 REF SCIENCE V. 254 953 1991 REMARK 1 REFN ISSN 0036-8075 REMARK 1 PMID 1948082 REMARK 1 DOI 10.1126/SCIENCE.1948082 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DIANA, FANTOM 3.1 REMARK 3 AUTHORS : GUNTERT,BRAUN,WUTHRICH (DIANA), VON FREYBERG, REMARK 3 SCHAUMANN,BRAUN (FANTOM) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 3CYS 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_1000178932. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 22 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 950 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 8710 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -9.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B 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 400 REMARK 400 COMPOUND REMARK 400 CYCLOSPORIN IS A CYCLIC UNDECAPEPTIDE. REMARK 400 HERE, CYCLOSPORIN A IS REPRESENTED BY THE SEQUENCE (SEQRES) REMARK 400 REMARK 400 THE CYCLOSPORIN A IS CYCLIC PEPTIDE, A MEMBER OF IMMUNOSUPPRESSANT REMARK 400 CLASS. REMARK 400 REMARK 400 GROUP: 1 REMARK 400 NAME: CYCLOSPORIN A REMARK 400 CHAIN: B REMARK 400 COMPONENT_1: PEPTIDE LIKE POLYMER REMARK 400 DESCRIPTION: CYCLOSPORIN IS A CYCLIC UNDECAPEPTIDE. CYCLIZATION REMARK 400 IS ACHIEVED BY LINKING THE N- AND THE C- TERMINI. REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN B OF CYCLOSPORIN A REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1BCK RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH CYCLOSPORIN REMARK 900 C REMARK 900 RELATED ID: 1C5F RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE CYCLOPHILIN-LIKE DOMAIN FROM BRUGIA MALAYI REMARK 900 COMPLEXED WITH CYCLOSPORIN A REMARK 900 RELATED ID: 1CSA RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF E.COLI CYCLOPHILIN (F112W) COMPLEXED WITH REMARK 900 CYCLOSPORIN A REMARK 900 RELATED ID: 1CWA RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH CYCLOSPORIN REMARK 900 A REMARK 900 RELATED ID: 1CWB RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH MODIFIED REMARK 900 CYCLOSPORIN A AT POSITION 5 REMARK 900 RELATED ID: 1CWC RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH MODIFIED REMARK 900 CYCLOSPORIN A AT POSITION 8 REMARK 900 RELATED ID: 1CWF RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH CYCLOSPORIN REMARK 900 D REMARK 900 RELATED ID: 1CWH RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH CYCLOSPORIN REMARK 900 A MODIFIED AT POSITION 7 REMARK 900 RELATED ID: 1CWI RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH MODIFIED REMARK 900 CYCLOSPORIN D AT POSITION 7 REMARK 900 RELATED ID: 1CWJ RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH MODIFIED REMARK 900 CYCLOSPORIN D AT POSITIONS 5 AND 7. REMARK 900 RELATED ID: 1CWK RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH MODIFIED REMARK 900 CYCLOSPORIN D AT POSITIONS 5 AND 7. REMARK 900 RELATED ID: 1CWL RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH MODIFIED REMARK 900 CYCLOSPORIN A AT POSITION 8 REMARK 900 RELATED ID: 1CWM RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH MODIFIED REMARK 900 CYCLOSPORIN A AT POSITION 8 REMARK 900 RELATED ID: 1CWO RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH NODIFIED REMARK 900 CYCLOSPORIN C AT POSITIONS 1, AND 9 REMARK 900 RELATED ID: 1CYA RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF HUMAN CYCLOPHILIN COMPLEXED WIYH CYCLOSPORIN A REMARK 900 RELATED ID: 1CYB RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF HUMAN CYCLOPHILIN COMPLEXED WITH CYCLOSPORIN A REMARK 900 RELATED ID: 1CYN RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN B COMPLEXED WITH MODIFIED REMARK 900 CYCLOSPORIN A REMARK 900 RELATED ID: 1IKF RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF CTCLOSPORIN-FAB COMPLEX REMARK 900 RELATED ID: 1M63 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF CALCINEURIN-CYCLOPHILIN-CYCLOSPORIN COMPLEX REMARK 900 RELATED ID: 1MF8 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CALCINEURIN COMPLEXED WITH HUMAN REMARK 900 CYCLOPHILIN AND CYCLOSPORIN A REMARK 900 RELATED ID: 1MIK RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH MODIFIED REMARK 900 CYCLOSPORIN A AT POSITION 6 REMARK 900 RELATED ID: 1QNG RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM CYCLOPHILIN COMPLEXED REMARK 900 WITH CYCLOSPORIN A REMARK 900 RELATED ID: 1QNH RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM CYCLOPHILIN (DOUBLE REMARK 900 MUTANT) COMPLEXED WITH CYCLOSPORIN A REMARK 900 RELATED ID: 1XQ7 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI CYCLOPHILIN COMPLEXED WITH REMARK 900 CYCLOSPORIN A REMARK 900 RELATED ID: 2ESL RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN C COMPLEXED WITH CYCLOSPORIN REMARK 900 A REMARK 900 RELATED ID: 2OJU RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN J COMPLEXED WITH CYCLOSPORIN REMARK 900 A REMARK 900 RELATED ID: 2POY RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF CRYPTOSPORIDIUM PARVUM IOWA II CYCLOPHILIN A REMARK 900 COMPLEXED WITH CYCLOSPORIN A REMARK 900 RELATED ID: 2RMA RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH CYCLOSPORIN REMARK 900 A REMARK 900 RELATED ID: 2RMB RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH MODIFIED REMARK 900 CYCLOSPORIN A AT POSITION 5 REMARK 900 RELATED ID: 2RMC RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF MURINE CYCLOPHILIN C COMPLEXED WITH REMARK 900 CYCLOSPORIN A REMARK 900 RELATED ID: 2WFJ RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE PPIASE DOMAIN OF HUMAN CYCLOPHILIN G REMARK 900 COMPLEXED WITH CYCLOSPORIN A REMARK 900 RELATED ID: 2X2C RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN ACETYL-CYPA COMPLEXED WITH CYCLOSPORINE A REMARK 900 RELATED ID: 2X7K RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF PPIL1 COMPLEXED WITH CYCLOSPORINE A REMARK 900 RELATED ID: 2Z6W RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN D IN COMPLEX WITH REMARK 900 CYCLOSPORIN A REMARK 900 RELATED ID: 3BO7 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF CYCLOSPHILIN A FROM TOXOPLASMA GONDII REMARK 900 COMPLEXED WIT CYCLOSPORIN A REMARK 900 RELATED ID: 3EOV RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF CYCLOPHILIN FROM LEISHMANIA DONOVANI COMPLEXED REMARK 900 WITH CYCLOSPORIN A DBREF 3CYS A 2 165 UNP P05092 CYPH_HUMAN 1 164 DBREF 3CYS B 201 211 NOR NOR00033 NOR00033 1 11 SEQRES 1 A 165 MET VAL ASN PRO THR VAL PHE PHE ASP ILE ALA VAL ASP SEQRES 2 A 165 GLY GLU PRO LEU GLY ARG VAL SER PHE GLU LEU PHE ALA SEQRES 3 A 165 ASP LYS VAL PRO LYS THR ALA GLU ASN PHE ARG ALA LEU SEQRES 4 A 165 SER THR GLY GLU LYS GLY PHE GLY TYR LYS GLY SER CYS SEQRES 5 A 165 PHE HIS ARG ILE ILE PRO GLY PHE MET CYS GLN GLY GLY SEQRES 6 A 165 ASP PHE THR ARG HIS ASN GLY THR GLY GLY LYS SER ILE SEQRES 7 A 165 TYR GLY GLU LYS PHE GLU ASP GLU ASN PHE ILE LEU LYS SEQRES 8 A 165 HIS THR GLY PRO GLY ILE LEU SER MET ALA ASN ALA GLY SEQRES 9 A 165 PRO ASN THR ASN GLY SER GLN PHE PHE ILE CYS THR ALA SEQRES 10 A 165 LYS THR GLU TRP LEU ASP GLY LYS HIS VAL VAL PHE GLY SEQRES 11 A 165 LYS VAL LYS GLU GLY MET ASN ILE VAL GLU ALA MET GLU SEQRES 12 A 165 ARG PHE GLY SER ARG ASN GLY LYS THR SER LYS LYS ILE SEQRES 13 A 165 THR ILE ALA ASP CYS GLY GLN LEU GLU SEQRES 1 B 11 DAL MLE MLE MVA BMT ABA SAR MLE VAL MLE ALA HET DAL B 201 10 HET MLE B 202 19 HET MLE B 203 19 HET MVA B 204 16 HET BMT B 205 27 HET ABA B 206 13 HET SAR B 207 7 HET MLE B 208 19 HET MLE B 210 19 HETNAM DAL D-ALANINE HETNAM MLE N-METHYLLEUCINE HETNAM MVA N-METHYLVALINE HETNAM BMT 4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE HETNAM ABA ALPHA-AMINOBUTYRIC ACID HETNAM SAR SARCOSINE FORMUL 2 DAL C3 H7 N O2 FORMUL 2 MLE 4(C7 H15 N O2) FORMUL 2 MVA C6 H13 N O2 FORMUL 2 BMT C10 H19 N O3 FORMUL 2 ABA C4 H9 N O2 FORMUL 2 SAR C3 H7 N O2 HELIX 1 1 LYS A 31 GLY A 42 1 12 HELIX 2 2 GLY A 135 ARG A 144 1 10 SHEET 1 AA 8 ILE A 56 ILE A 57 0 SHEET 2 AA 8 MET A 61 CYS A 62 -1 O MET A 61 N ILE A 57 SHEET 3 AA 8 PHE A 112 CYS A 115 -1 O ILE A 114 N CYS A 62 SHEET 4 AA 8 ILE A 97 MET A 100 -1 O ILE A 97 N CYS A 115 SHEET 5 AA 8 VAL A 128 LYS A 131 -1 N PHE A 129 O LEU A 98 SHEET 6 AA 8 PRO A 16 LEU A 24 -1 O GLU A 23 N LYS A 131 SHEET 7 AA 8 THR A 5 VAL A 12 -1 O VAL A 6 N PHE A 22 SHEET 8 AA 8 ILE A 156 CYS A 161 -1 O THR A 157 N ALA A 11 LINK C DAL B 201 N MLE B 202 1555 1555 1.33 LINK N DAL B 201 C ALA B 211 1555 1555 1.33 LINK C MLE B 202 N MLE B 203 1555 1555 1.33 LINK C MLE B 203 N MVA B 204 1555 1555 1.33 LINK C MVA B 204 N BMT B 205 1555 1555 1.36 LINK C BMT B 205 N ABA B 206 1555 1555 1.33 LINK C ABA B 206 N SAR B 207 1555 1555 1.32 LINK C SAR B 207 N MLE B 208 1555 1555 1.33 LINK C MLE B 208 N VAL B 209 1555 1555 1.32 LINK C VAL B 209 N MLE B 210 1555 1555 1.33 LINK C MLE B 210 N ALA B 211 1555 1555 1.33 SITE 1 AC1 9 ARG A 55 PHE A 60 ALA A 101 ASN A 102 SITE 2 AC1 9 ALA A 103 PHE A 113 TRP A 121 LEU A 122 SITE 3 AC1 9 HIS A 126 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 - v 1 2 Bytes