Sodium in PDB 6rlo: Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop
Protein crystallography data
The structure of Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop, PDB code: 6rlo
was solved by
V.Neviani,
N.M.Pearce,
W.Pos,
R.Schotte,
H.Spits,
P.Gros,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
84.80 /
2.20
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
73.776,
89.858,
91.533,
71.12,
89.59,
85.96
|
R / Rfree (%)
|
25.4 /
28.7
|
Other elements in 6rlo:
The structure of Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop also contains other interesting chemical elements:
Sodium Binding Sites:
The binding sites of Sodium atom in the Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop
(pdb code 6rlo). This binding sites where shown within
5.0 Angstroms radius around Sodium atom.
In total 7 binding sites of Sodium where determined in the
Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop, PDB code: 6rlo:
Jump to Sodium binding site number:
1;
2;
3;
4;
5;
6;
7;
Sodium binding site 1 out
of 7 in 6rlo
Go back to
Sodium Binding Sites List in 6rlo
Sodium binding site 1 out
of 7 in the Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 1 of Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Na303
b:30.6
occ:1.00
|
OG
|
B:SER187
|
2.6
|
20.6
|
1.0
|
O
|
B:ASP183
|
2.7
|
29.1
|
1.0
|
O
|
B:ALA96
|
2.7
|
26.5
|
1.0
|
CB
|
B:SER187
|
3.2
|
21.5
|
1.0
|
CA
|
B:SER187
|
3.2
|
22.5
|
1.0
|
C
|
B:ALA96
|
3.5
|
27.2
|
1.0
|
CA
|
B:ALA96
|
3.6
|
27.6
|
1.0
|
CD1
|
B:ILE122
|
3.7
|
32.5
|
1.0
|
N
|
B:SER187
|
3.7
|
23.8
|
1.0
|
C
|
B:ASP183
|
3.8
|
28.1
|
1.0
|
CB
|
B:ALA96
|
3.8
|
27.0
|
1.0
|
CG1
|
B:VAL99
|
3.9
|
26.1
|
1.0
|
CB
|
B:VAL99
|
3.9
|
25.8
|
1.0
|
CG1
|
B:ILE122
|
4.0
|
32.2
|
1.0
|
CG
|
B:GLN182
|
4.2
|
28.0
|
1.0
|
CA
|
B:SER184
|
4.3
|
27.1
|
1.0
|
CB
|
B:ILE122
|
4.3
|
31.6
|
1.0
|
C
|
B:SER184
|
4.3
|
28.0
|
1.0
|
O
|
B:SER184
|
4.5
|
28.0
|
1.0
|
N
|
B:SER184
|
4.5
|
27.4
|
1.0
|
C
|
B:SER187
|
4.6
|
22.9
|
1.0
|
CG2
|
B:VAL99
|
4.6
|
27.4
|
1.0
|
CD
|
B:GLN182
|
4.6
|
27.9
|
1.0
|
N
|
B:GLU97
|
4.7
|
29.1
|
1.0
|
CG2
|
B:ILE122
|
4.8
|
32.5
|
1.0
|
C
|
B:GLN182
|
4.8
|
25.8
|
1.0
|
N
|
B:LYS185
|
4.8
|
28.5
|
1.0
|
N
|
B:ASP183
|
4.8
|
25.9
|
1.0
|
O
|
B:GLN182
|
4.8
|
24.8
|
1.0
|
NE2
|
B:GLN182
|
4.8
|
27.4
|
1.0
|
CB
|
B:GLN182
|
4.9
|
27.0
|
1.0
|
C
|
B:ASP186
|
4.9
|
25.6
|
1.0
|
CA
|
B:ASP183
|
4.9
|
26.9
|
1.0
|
O
|
B:HOH428
|
5.0
|
20.9
|
1.0
|
N
|
B:ALA96
|
5.0
|
27.4
|
1.0
|
O
|
B:SER187
|
5.0
|
22.1
|
1.0
|
|
Sodium binding site 2 out
of 7 in 6rlo
Go back to
Sodium Binding Sites List in 6rlo
Sodium binding site 2 out
of 7 in the Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 2 of Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Na303
b:32.8
occ:1.00
|
N
|
C:TYR67
|
3.3
|
28.3
|
1.0
|
NZ
|
C:LYS72
|
3.4
|
47.6
|
1.0
|
CE
|
C:LYS72
|
3.5
|
45.3
|
1.0
|
CA
|
C:VAL66
|
3.8
|
30.3
|
1.0
|
O
|
C:TYR67
|
3.8
|
24.1
|
1.0
|
CD2
|
C:TYR67
|
4.0
|
24.0
|
1.0
|
C
|
C:VAL66
|
4.0
|
29.4
|
1.0
|
CD
|
C:LYS72
|
4.0
|
42.8
|
1.0
|
CA
|
C:TYR67
|
4.2
|
26.6
|
1.0
|
CB
|
C:TYR67
|
4.2
|
25.5
|
1.0
|
CG1
|
C:VAL66
|
4.2
|
31.9
|
1.0
|
CG
|
C:LYS72
|
4.3
|
40.8
|
1.0
|
O
|
C:ILE65
|
4.4
|
31.5
|
1.0
|
C
|
C:TYR67
|
4.5
|
26.9
|
1.0
|
CG
|
C:TYR67
|
4.5
|
23.9
|
1.0
|
CB
|
C:VAL66
|
4.6
|
31.8
|
1.0
|
N
|
C:VAL66
|
4.8
|
32.4
|
1.0
|
CE2
|
C:TYR67
|
4.9
|
23.8
|
1.0
|
C
|
C:ILE65
|
5.0
|
31.9
|
1.0
|
|
Sodium binding site 3 out
of 7 in 6rlo
Go back to
Sodium Binding Sites List in 6rlo
Sodium binding site 3 out
of 7 in the Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 3 of Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Na304
b:32.2
occ:1.00
|
OD1
|
D:ASP183
|
2.7
|
22.3
|
1.0
|
ND1
|
C:HIS179
|
3.4
|
22.1
|
1.0
|
CE1
|
C:HIS179
|
3.5
|
21.3
|
1.0
|
CG
|
D:ASP183
|
3.8
|
21.4
|
1.0
|
O
|
D:HOH401
|
4.0
|
23.3
|
1.0
|
CB
|
D:ASP183
|
4.1
|
22.7
|
1.0
|
CA
|
D:ASP183
|
4.2
|
22.1
|
1.0
|
O
|
C:VAL178
|
4.3
|
29.4
|
1.0
|
CG
|
C:HIS179
|
4.7
|
23.1
|
1.0
|
NE2
|
C:HIS179
|
4.8
|
21.7
|
1.0
|
OD2
|
D:ASP183
|
4.8
|
21.0
|
1.0
|
O
|
D:GLU181
|
5.0
|
28.0
|
1.0
|
|
Sodium binding site 4 out
of 7 in 6rlo
Go back to
Sodium Binding Sites List in 6rlo
Sodium binding site 4 out
of 7 in the Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 4 of Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Na303
b:28.7
occ:1.00
|
OE1
|
B:GLN215
|
2.7
|
23.9
|
1.0
|
O
|
D:ARG18
|
3.2
|
28.8
|
1.0
|
OE2
|
D:GLU17
|
3.3
|
34.7
|
1.0
|
CD
|
B:GLN215
|
3.7
|
23.9
|
1.0
|
CG2
|
B:VAL126
|
3.7
|
23.7
|
1.0
|
CB
|
D:ALA19
|
3.7
|
28.7
|
1.0
|
CG1
|
D:VAL13
|
3.8
|
26.6
|
1.0
|
CB
|
B:VAL126
|
3.8
|
23.3
|
1.0
|
CA
|
D:ALA19
|
4.0
|
27.9
|
1.0
|
CG
|
B:GLN215
|
4.0
|
23.3
|
1.0
|
CG2
|
D:VAL13
|
4.1
|
26.7
|
1.0
|
C
|
D:ARG18
|
4.1
|
27.4
|
1.0
|
CD
|
D:GLU17
|
4.2
|
36.0
|
1.0
|
CB
|
D:VAL13
|
4.3
|
27.5
|
1.0
|
O
|
D:SER12
|
4.3
|
24.2
|
1.0
|
CB
|
B:GLN215
|
4.4
|
23.8
|
1.0
|
CA
|
D:VAL13
|
4.4
|
27.0
|
1.0
|
N
|
D:ALA19
|
4.4
|
29.2
|
1.0
|
CG
|
D:GLU17
|
4.5
|
36.6
|
1.0
|
CG1
|
B:VAL126
|
4.5
|
22.8
|
1.0
|
O
|
B:GLN215
|
4.8
|
23.5
|
1.0
|
NE2
|
B:GLN215
|
4.9
|
25.4
|
1.0
|
CB
|
D:GLU17
|
4.9
|
34.5
|
1.0
|
C
|
B:GLN215
|
4.9
|
23.2
|
1.0
|
CA
|
B:VAL126
|
5.0
|
23.4
|
1.0
|
|
Sodium binding site 5 out
of 7 in 6rlo
Go back to
Sodium Binding Sites List in 6rlo
Sodium binding site 5 out
of 7 in the Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 5 of Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Na304
b:39.1
occ:1.00
|
OE1
|
D:GLN140
|
2.4
|
29.8
|
1.0
|
N
|
D:SER137
|
3.2
|
29.0
|
1.0
|
OG
|
D:SER137
|
3.4
|
27.9
|
1.0
|
CD
|
D:GLN140
|
3.4
|
28.6
|
1.0
|
CB
|
D:GLN140
|
3.5
|
29.3
|
1.0
|
CB
|
C:PHE137
|
3.5
|
24.7
|
1.0
|
CA
|
D:PRO136
|
3.6
|
26.0
|
1.0
|
O
|
D:HOH418
|
3.9
|
23.7
|
1.0
|
CG
|
C:PHE137
|
3.9
|
24.2
|
1.0
|
C
|
D:PRO136
|
3.9
|
27.4
|
1.0
|
CB
|
D:SER137
|
4.0
|
29.4
|
1.0
|
CD2
|
C:PHE137
|
4.0
|
24.2
|
1.0
|
CG
|
D:GLN140
|
4.0
|
28.4
|
1.0
|
O
|
D:SER147
|
4.1
|
21.1
|
1.0
|
CD2
|
C:LEU156
|
4.1
|
25.9
|
1.0
|
CA
|
D:SER137
|
4.1
|
29.4
|
1.0
|
CB
|
D:PRO136
|
4.2
|
26.1
|
1.0
|
NE2
|
D:GLN140
|
4.4
|
30.1
|
1.0
|
O
|
D:SER137
|
4.6
|
32.5
|
1.0
|
CB
|
D:SER147
|
4.6
|
22.9
|
1.0
|
O
|
C:PRO138
|
4.6
|
25.8
|
1.0
|
O
|
D:PRO135
|
4.8
|
24.6
|
1.0
|
CD1
|
C:PHE137
|
4.8
|
24.7
|
1.0
|
N
|
D:SER147
|
4.8
|
25.7
|
1.0
|
CA
|
D:GLN140
|
4.9
|
30.5
|
1.0
|
C
|
D:SER137
|
4.9
|
30.7
|
1.0
|
N
|
D:PRO136
|
4.9
|
25.7
|
1.0
|
CE2
|
C:PHE137
|
4.9
|
24.3
|
1.0
|
CA
|
C:PHE137
|
4.9
|
25.8
|
1.0
|
C
|
D:SER147
|
5.0
|
22.7
|
1.0
|
|
Sodium binding site 6 out
of 7 in 6rlo
Go back to
Sodium Binding Sites List in 6rlo
Sodium binding site 6 out
of 7 in the Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 6 of Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Na305
b:33.4
occ:1.00
|
O
|
D:ASP183
|
2.5
|
21.2
|
1.0
|
O
|
D:ALA96
|
2.6
|
25.3
|
1.0
|
OG
|
D:SER187
|
2.9
|
26.1
|
1.0
|
C
|
D:ALA96
|
3.4
|
27.1
|
1.0
|
CA
|
D:SER187
|
3.4
|
25.4
|
1.0
|
CB
|
D:SER187
|
3.5
|
25.3
|
1.0
|
CG1
|
D:VAL99
|
3.5
|
23.9
|
1.0
|
C
|
D:ASP183
|
3.5
|
22.2
|
1.0
|
CA
|
D:ALA96
|
3.6
|
27.1
|
1.0
|
CB
|
D:VAL99
|
3.7
|
22.9
|
1.0
|
CB
|
D:ALA96
|
3.9
|
26.7
|
1.0
|
N
|
D:SER187
|
3.9
|
25.6
|
1.0
|
CA
|
D:SER184
|
3.9
|
23.1
|
1.0
|
CD1
|
D:ILE122
|
3.9
|
33.7
|
1.0
|
C
|
D:SER184
|
4.0
|
24.4
|
1.0
|
N
|
D:SER184
|
4.1
|
22.6
|
1.0
|
CG1
|
D:ILE122
|
4.2
|
33.0
|
1.0
|
O
|
D:SER184
|
4.2
|
24.3
|
1.0
|
CG
|
D:GLN182
|
4.3
|
24.4
|
1.0
|
CG2
|
D:VAL99
|
4.4
|
23.5
|
1.0
|
N
|
D:GLU97
|
4.5
|
28.0
|
1.0
|
O
|
D:GLN182
|
4.5
|
22.1
|
1.0
|
N
|
D:LYS185
|
4.6
|
25.7
|
1.0
|
C
|
D:GLN182
|
4.6
|
23.0
|
1.0
|
N
|
D:ASP183
|
4.6
|
21.7
|
1.0
|
CB
|
D:ILE122
|
4.6
|
32.4
|
1.0
|
CA
|
D:ASP183
|
4.7
|
22.1
|
1.0
|
C
|
D:SER187
|
4.8
|
24.4
|
1.0
|
CD
|
D:GLN182
|
4.8
|
24.5
|
1.0
|
CB
|
D:GLN182
|
4.8
|
23.6
|
1.0
|
O
|
D:HOH402
|
4.9
|
17.7
|
1.0
|
N
|
D:VAL99
|
4.9
|
23.2
|
1.0
|
CA
|
D:VAL99
|
4.9
|
22.6
|
1.0
|
|
Sodium binding site 7 out
of 7 in 6rlo
Go back to
Sodium Binding Sites List in 6rlo
Sodium binding site 7 out
of 7 in the Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 7 of Crystal Structure of AT1412DM Fab Fragment in Complex with CD9 Large Extracellular Loop within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Na302
b:29.8
occ:1.00
|
OE1
|
F:GLN140
|
2.7
|
30.0
|
1.0
|
N
|
F:SER137
|
3.1
|
28.9
|
1.0
|
OG
|
F:SER137
|
3.1
|
30.1
|
1.0
|
CB
|
E:PHE137
|
3.4
|
25.0
|
1.0
|
CB
|
F:GLN140
|
3.5
|
29.9
|
1.0
|
CD
|
F:GLN140
|
3.6
|
29.5
|
1.0
|
CA
|
F:PRO136
|
3.7
|
26.1
|
1.0
|
CB
|
F:SER137
|
3.7
|
30.8
|
1.0
|
CG
|
E:PHE137
|
3.8
|
24.9
|
1.0
|
C
|
F:PRO136
|
3.9
|
27.1
|
1.0
|
CA
|
F:SER137
|
4.0
|
29.7
|
1.0
|
CD2
|
E:PHE137
|
4.0
|
23.7
|
1.0
|
CG
|
F:GLN140
|
4.2
|
29.3
|
1.0
|
CB
|
F:PRO136
|
4.3
|
24.8
|
1.0
|
CD2
|
E:LEU156
|
4.3
|
24.9
|
1.0
|
O
|
F:HOH422
|
4.3
|
16.5
|
1.0
|
O
|
E:PRO138
|
4.3
|
25.3
|
1.0
|
O
|
F:SER147
|
4.3
|
25.3
|
1.0
|
O
|
F:SER137
|
4.5
|
30.1
|
1.0
|
NE2
|
F:GLN140
|
4.7
|
28.8
|
1.0
|
CD1
|
E:PHE137
|
4.7
|
24.5
|
1.0
|
CA
|
E:PHE137
|
4.7
|
25.9
|
1.0
|
O
|
F:PRO135
|
4.8
|
25.6
|
1.0
|
C
|
F:SER137
|
4.8
|
31.6
|
1.0
|
CA
|
F:GLN140
|
4.9
|
31.7
|
1.0
|
CB
|
F:SER147
|
4.9
|
27.4
|
1.0
|
N
|
F:PRO136
|
4.9
|
24.9
|
1.0
|
CE2
|
E:PHE137
|
5.0
|
24.6
|
1.0
|
N
|
F:GLN140
|
5.0
|
34.9
|
1.0
|
|
Reference:
V.Neviani,
W.Pos,
R.Schotte,
K.Wagner,
D.M.Go,
C.Fatmawati,
M.Kedde,
Y.B.Claassen,
L.Kroon-Batenburg,
M.Lutz,
E.M.E.Verdegaal,
S.H.Van Der Burg,
H.Spits,
P.Gros.
Structural Basis of A Homo-Dimerization Site in Tetraspanin CD9 Targeted By A Melanoma Patient-Derived Antibody To Be Published.
Page generated: Tue Oct 8 13:15:30 2024
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