List of data items in ./cif_ddf040.0609
data_DDF040.
_block.id DDF040
loop_
_atom_site.id
_atom_site.label_atom_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_seq_id
_atom_site.label_alt_id
_atom_site.cartn_x
_atom_site.cartn_y
_atom_site.cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.entity_id
_atom_site.entity_seq_num
1
O5*
T
A
1
.
-18.744
20.195
22.722
1.00
36.68
1
1
2
C5*
T
A
1
.
-18.262
20.915
23.867
1.00
4.63
1
1
3
C4*
T
A
1
.
-16.837
20.481
24.110
1.00
5.29
1
1
4
O4*
T
A
1
.
-16.624
19.321
24.810
1.00
18.73
1
1
122
C1
DM2
D
7
.
-12.358
18.750
5.310
1.00
2.93
2
.
123
C2
DM2
D
7
.
-11.204
19.523
5.325
1.00
8.87
2
.
124
C3
DM2
D
7
.
-9.986
19.005
5.167
1.00
15.30
2
.
125
C4
DM2
D
7
.
-9.809
17.621
4.992
1.00
9.22
2
.
126
C5
DM2
D
7
.
-10.885
15.305
4.827
1.00
6.82
2
.
161
O1
HOH
S
8
.
-7.061
7.257
7.307
1.00
32.08
3
.
162
O2
HOH
S
9
.
-5.067
15.279
-0.858
1.00
80.00
3
.
163
O3
HOH
S
10
.
-8.633
17.260
1.261
1.00
28.48
3
.
_atom_sites.block_id DDF040
_atom_sites.frac_tran_matrix[1][1] 0.035701
_atom_sites.frac_tran_matrix[1][2] 0.0
_atom_sites.frac_tran_matrix[1][3] 0.0
_atom_sites.frac_tran_matrix[2][1] 0.0
_atom_sites.frac_tran_matrix[2][2] 0.035701
_atom_sites.frac_tran_matrix[2][3] 0.0
_atom_sites.frac_tran_matrix[3][1] 0.0
_atom_sites.frac_tran_matrix[3][2] 0.0
_atom_sites.frac_tran_matrix[3][3] 0.018871
_cell.block_id DDF040
_cell.length_a 28.010
_cell.length_b 28.010
_cell.length_c 52.990
_cell.angle_alpha 90.00
_cell.angle_beta 90.00
_cell.angle_gamma 90.00
loop_
_chem_comp.id
_chem_comp.name
A
ADE
T
THY
C
CYT
G
GUA
DM2
ADRIAMYCIN
HOH
WATER
loop_
_citation.id
_citation.title
_citation.country
_citation.journal_abbrev
_citation.journal_volume
_citation.page_first
_citation.year
_citation.page_last
_citation.journal_coden_ASTM
_citation.journal_coden_ISSN
primary
;
Anthracycline-DNA Interactions at Unfavourable Base-Pair
Base-Pair Triplet-Binding Sites: Structures of
d(CGGCCG)/Daunomycin and d(TGGCCA)/Adriamycin Complexes
;
DK
'Acta Crystallogr.,Sect.D'
49
458
1993
467
ABCRE6
0907-4449
loop_
_citation_author.citation_id
_citation_author.name
primary
'Leonard, G. A.'
primary
'Hambley, T. W.'
primary
'Mcauley-Hecht, K.'
primary
'Brown, T.'
primary
'Hunter, W. N.'
_computing.block_id DDF040
_computing.structure_refinement 'NUCLSQ'
_diffrn_measurement.block_id DDF040
_diffrn_measurement.device_type DIFFRACTOMETER
_diffrn_measurement.device_specific 'RIGAKU AFC-5'
_diffrn_radiation.block_id DDF040
_diffrn_radiation.source_type 'ROTATING ANODE'
_diffrn_radiation.wavelength 1.54
loop_
_entity.id
_entity.type
_entity.formula_weight
_entity.details
_entity.src_method
1
polymer
'SYNTHETIC'
2
non-polymer
'SYNTHETIC'
3
water
.
loop_
_entity_keywords.entity_id
_entity_keywords.text
1
'NUCLEIC ACID'
2
'DRUG'
loop_
_entity_name_com.entity_id
_entity.name_com.name
2
ADRIAMYCIN
3
WATER
loop_
_entity_poly.entity_id
_entity_poly.number_of_monomers
_entity_poly.type
1
8
'polydeoxyribonucleotide'
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.mon_id
_entity_poly_seq.num
1
T
1
1
G
2
1
G
3
1
C
4
1
C
5
1
A
6
_exptl_crystal_grow.crystal_id 1
_exptl_crystal_grow.method 'VAPOR DIFFUSION, SITTING DROP'
_exptl_crystal_grow.pH 6.6
_exptl_crystal_grow.temp '277.0'
loop_
_exptl_crystal_grow_comp.id
_exptl_crystal_grow_comp.sol_id
_exptl_crystal_grow_comp.name
1
1
'MPD'
2
1
'MgCl2'
3
1
'Spermine HCl'
4
2
'MPD'
_struct.block_id DDF040
_struct.title
;
5'-D(*TP*GP*GP*CP*CP*A)-3', ADRIAMYCIN
;
_struct.keywords 'DEOXYRIBONUCLEIC ACID'
loop_
_struct_asym.id
_struct_asym.entity_id
_struct_asym.details
A
1
'NUCLEIC ACID'
D
2
'ADRIAMYCIN'
S
3
'H2O'
_struct_biol.id 1
_struct_biol.details 'FULL DUPLEX DNA COMPLEXED WITH DRUG'
loop_
_struct_biol_gen.biol_id
_struct_biol_gen.asym_id
_struct_biol_gen.symmetry
1
A
1_555
1
A
8_555
1
D
1_555
1
S
1_555
1
D
8_555
1
S
8_555
loop_
_struct_biol_keywords.biol_id
_struct_biol_keywords.text
1
'DNA'
1
'DNA DUPLEX'
1
'DNA DRUG COMPLEX'
loop_
_struct_conf.id
_struct_conf.conf_type_id
_struct_conf.beg_label_comp_id
_struct_conf.beg_label_asym_id
_struct_conf.beg_label_seq_id
_struct_conf.end_label_comp_id
_struct_conf.end_label_asym_id
_struct_conf.end_label_seq_id
CHAIN-A
HELX-RHO
T
A
1
A
A
6
loop_
_struct_conn_type.id
_struct_conn_type.criteria
hydrog
;
N - O distance > 2.5 Angstroms and < 3.5 Angstroms
N - O - C angle < 120 degrees
;
loop_
_struct_conf_type.id
_struct_conf_type.criteria
HELX-RHO
'AUTHOR JUDGEMENT'
loop_
_struct_conn.id
_struct_conn.conn_type_id
_struct_conn.ptnr1_label_comp_id
_struct_conn.ptnr1_label_asym_id
_struct_conn.ptnr1_label_seq_id
_struct_conn.ptnr1_label_atom_id
_struct_conn.ptnr1_symmetry
_struct_conn.ptnr2_label_comp_id
_struct_conn.ptnr2_label_asym_id
_struct_conn.ptnr2_label_seq_id
_struct_conn.ptnr2_label_atom_id
_struct_conn.ptnr2_symmetry
_struct_conn.details
1
hydrog
T
A
1
N3
1_555
A
A
6
N1
8_555
WATSON-CRICK
1
hydrog
T
A
1
O4
1_555
A
A
6
N6
8_555
WATSON-CRICK
2
hydrog
G
A
2
N2
1_555
C
A
5
O2
8_555
WATSON-CRICK
2
hydrog
G
A
2
N1
1_555
C
A
5
N3
8_555
WATSON-CRICK
2
hydrog
G
A
2
O6
1_555
C
A
5
N4
8_555
WATSON-CRICK
3
hydrog
G
A
3
N2
1_555
C
A
4
O2
8_555
WATSON-CRICK
3
hydrog
G
A
3
N1
1_555
C
A
4
N3
8_555
WATSON-CRICK
3
hydrog
G
A
3
O6
1_555
C
A
4
N4
8_555
WATSON-CRICK
4
hydrog
C
A
4
O2
1_555
G
A
3
N2
8_555
WATSON-CRICK
4
hydrog
C
A
4
N3
1_555
G
A
3
N1
8_555
WATSON-CRICK
4
hydrog
C
A
4
N4
1_555
G
A
3
O6
8_555
WATSON-CRICK
5
hydrog
C
A
5
O2
1_555
G
A
2
N2
8_555
WATSON-CRICK
5
hydrog
C
A
5
N3
1_555
G
A
2
N1
8_555
WATSON-CRICK
5
hydrog
C
A
5
N4
1_555
G
A
2
O6
8_555
WATSON-CRICK
6
hydrog
A
A
6
N1
1_555
T
A
1
N3
8_555
WATSON-CRICK
6
hydrog
A
A
6
N6
1_555
T
A
1
O4
8_555
WATSON-CRICK
_symmetry.block_id DDF040
_symmetry.space_group_name_H-M 'P 41 21 2'