Header list of 1csa.pdb file
Complete list - 25 20 Bytes
HEADER IMMUNOSUPPRESSANT 24-FEB-92 1CSA
TITLE THE MUTANT E.COLI F112W CYCLOPHILIN BINDS CYCLOSPORIN A IN NEARLY
TITLE 2 IDENTICAL CONFORMATION AS HUMAN CYCLOPHILIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CYCLOSPORIN A;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: CYCLOSPORINE, CICLOSPORIN, CICLOSPORINE;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 ORGANISM_SCIENTIFIC: TOLYPOCLADIUM INFLATUM;
SOURCE 4 ORGANISM_TAXID: 29910
KEYWDS IMMUNOSUPPRESSANT, CYCLOSPORIN A
EXPDTA SOLUTION NMR
NUMMDL 18
AUTHOR J.FEJZO,C.T.WALSH,G.WAGNER
REVDAT 4 27-JUL-11 1CSA 1 HETATM REMARK
REVDAT 3 13-JUL-11 1CSA 1 VERSN
REVDAT 2 24-FEB-09 1CSA 1 VERSN
REVDAT 1 30-APR-94 1CSA 0
JRNL AUTH J.FEJZO,F.A.ETZKORN,R.T.CLUBB,Y.SHI,C.T.WALSH,G.WAGNER
JRNL TITL THE MUTANT ESCHERICHIA COLI F112W CYCLOPHILIN BINDS
JRNL TITL 2 CYCLOSPORIN A IN NEARLY IDENTICAL CONFORMATION AS HUMAN
JRNL TITL 3 CYCLOPHILIN.
JRNL REF BIOCHEMISTRY V. 33 5711 1994
JRNL REFN ISSN 0006-2960
JRNL PMID 8180197
JRNL DOI 10.1021/BI00185A007
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH R.T.CLUBB,S.B.FERGUSON,C.T.WALSH,G.WAGNER
REMARK 1 TITL THREE-DIMENSIONAL SOLUTION STRUCTURE OF ESCHERICHIA COLI
REMARK 1 TITL 2 PERIPLASMIC CYCLOPHILIN.
REMARK 1 REF BIOCHEMISTRY V. 33 2761 1994
REMARK 1 REFN ISSN 0006-2960
REMARK 1 PMID 8130188
REMARK 1 DOI 10.1021/BI00176A004
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : INSIGHT II
REMARK 3 AUTHORS : BIOSYM TECHNOLOGIES
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1CSA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
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 : 18
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 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PQS
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 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 GROUP: 1
REMARK 400 NAME: CYCLOSPORIN A
REMARK 400 CHAIN: A
REMARK 400 COMPONENT_1: PEPTIDE LIKE SEQUENCE RESIDUES 1 TO 11
REMARK 400 DESCRIPTION: CYCLOSPORIN IS A CYCLIC UNDECAPEPTIDE.
REMARK 400 CYCLIZATION IS ACHIEVED BY LINKING THE N- AND
REMARK 400 THE C- TERMINI.
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS
REMARK 500
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH
REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED
REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.
REMARK 500 MODEL OMEGA
REMARK 500 BMT A 5 ABA A 6 1 146.98
REMARK 500 BMT A 5 ABA A 6 12 146.79
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY
REMARK 500
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 500 I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI ANGLE
REMARK 500 1 BMT A 5 -10.07
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CHIRAL CENTERS
REMARK 500
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)
REMARK 500
REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS
REMARK 500 2 BMT A 5 24.5 L L OUTSIDE RANGE
REMARK 500 5 BMT A 5 24.4 L L OUTSIDE RANGE
REMARK 500 6 BMT A 5 24.2 L L OUTSIDE RANGE
REMARK 500 10 BMT A 5 24.3 L L OUTSIDE RANGE
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1BCK RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH
REMARK 900 CYCLOSPORIN C
REMARK 900 RELATED ID: 1C5F RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE CYCLOPHILIN-LIKE DOMAIN FROM
REMARK 900 BRUGIA MALAYI COMPLEXED WITH CYCLOSPORIN A
REMARK 900 RELATED ID: 1CWA RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH
REMARK 900 CYCLOSPORIN A
REMARK 900 RELATED ID: 1CWB RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH
REMARK 900 MODIFIED CYCLOSPORIN A AT POSITION 5
REMARK 900 RELATED ID: 1CWC RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH
REMARK 900 MODIFIED CYCLOSPORIN A AT POSITION 8
REMARK 900 RELATED ID: 1CWF RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH
REMARK 900 CYCLOSPORIN D
REMARK 900 RELATED ID: 1CWH RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH
REMARK 900 CYCLOSPORIN A MODIFIED AT POSITION 7
REMARK 900 RELATED ID: 1CWI RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH
REMARK 900 MODIFIED CYCLOSPORIN D AT POSITION 7
REMARK 900 RELATED ID: 1CWJ RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH
REMARK 900 MODIFIED 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
REMARK 900 MODIFIED 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
REMARK 900 MODIFIED CYCLOSPORIN A AT POSITION 8
REMARK 900 RELATED ID: 1CWM RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH
REMARK 900 MODIFIED CYCLOSPORIN A AT POSITION 8
REMARK 900 RELATED ID: 1CWO RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH
REMARK 900 NODIFIED CYCLOSPORIN C AT POSITIONS 1, AND 9
REMARK 900 RELATED ID: 1CYA RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF HUMAN CYCLOPHILIN COMPLEXED WIYH
REMARK 900 CYCLOSPORIN A
REMARK 900 RELATED ID: 1CYB RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF HUMAN CYCLOPHILIN COMPLEXED WITH
REMARK 900 CYCLOSPORIN A
REMARK 900 RELATED ID: 1CYN RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN B COMPLEXED WITH
REMARK 900 MODIFIED 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
REMARK 900 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
REMARK 900 MODIFIED CYCLOSPORIN A AT POSITION 6
REMARK 900 RELATED ID: 1QNG RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM CYCLOPHILIN
REMARK 900 COMPLEXED WITH CYCLOSPORIN A
REMARK 900 RELATED ID: 1QNH RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM CYCLOPHILIN
REMARK 900 (DOUBLE MUTANT) COMPLEXED WITH CYCLOSPORIN A
REMARK 900 RELATED ID: 1XQ7 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI CYCLOPHILIN
REMARK 900 COMPLEXED WITH CYCLOSPORIN A
REMARK 900 RELATED ID: 2ESL RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN C COMPLEXED WITH
REMARK 900 CYCLOSPORIN A
REMARK 900 RELATED ID: 2OJU RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN J COMPLEXED WITH
REMARK 900 CYCLOSPORIN A
REMARK 900 RELATED ID: 2POY RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF CRYPTOSPORIDIUM PARVUM IOWA II
REMARK 900 CYCLOPHILIN A COMPLEXED WITH CYCLOSPORIN A
REMARK 900 RELATED ID: 2RMA RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH
REMARK 900 CYCLOSPORIN A
REMARK 900 RELATED ID: 2RMB RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLOPHILIN A COMPLEXED WITH
REMARK 900 MODIFIED 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
REMARK 900 G COMPLEXED WITH CYCLOSPORIN A
REMARK 900 RELATED ID: 2X2C RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF HUMAN ACETYL-CYPA COMPLEXED WITH
REMARK 900 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: 3CYS RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF THE HUMAN CYCLOSPORIN A COMPLEXED
REMARK 900 WITH CYCLOSPORIN A
REMARK 900 RELATED ID: 3EOV RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF CYCLOPHILIN FROM LEISHMANIA DONOVANI
REMARK 900 COMPLEXED WITH CYCLOSPORIN A
DBREF 1CSA A 1 11 NOR NOR00033 NOR00033 1 11
SEQRES 1 A 11 DAL MLE MLE MVA BMT ABA SAR MLE VAL MLE ALA
HET DAL A 1 10
HET MLE A 2 22
HET MLE A 3 22
HET MVA A 4 19
HET BMT A 5 30
HET ABA A 6 13
HET SAR A 7 10
HET MLE A 8 22
HET MLE A 10 22
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 1 DAL C3 H7 N O2
FORMUL 1 MLE 4(C7 H15 N O2)
FORMUL 1 MVA C6 H13 N O2
FORMUL 1 BMT C10 H19 N O3
FORMUL 1 ABA C4 H9 N O2
FORMUL 1 SAR C3 H7 N O2
LINK C DAL A 1 N MLE A 2 1555 1555 1.38
LINK N DAL A 1 C ALA A 11 1555 1555 1.34
LINK C MLE A 2 N MLE A 3 1555 1555 1.38
LINK C MLE A 3 N MVA A 4 1555 1555 1.39
LINK C MVA A 4 N BMT A 5 1555 1555 1.38
LINK C BMT A 5 N ABA A 6 1555 1555 1.35
LINK C ABA A 6 N SAR A 7 1555 1555 1.38
LINK C SAR A 7 N MLE A 8 1555 1555 1.37
LINK C MLE A 8 N VAL A 9 1555 1555 1.35
LINK C VAL A 9 N MLE A 10 1555 1555 1.38
LINK C MLE A 10 N ALA A 11 1555 1555 1.35
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 - 25 20 Bytes