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PDBsum entry 1qr3
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Ligand/metal interactions
PDB id
1qr3
Ligand highlighted
ALQ-CIR-THR-DBU-
GLJ-PHE-TYJ-VAL
Ligands
ALQ-CIR-THR-DBU-
GLJ-PHE-TYJ-VAL
ALQ 1(I) to VAL 8(I)
SO4
SO4 401(E)
Metals
_CA
CA 400(E)
Ligand
ALQ-CIR-THR-DBU-GLJ-PHE-TYJ-VAL
ALQ
-
2-Methyl-Propionic acid
Formula:
C
4
H
8
O
2
CIR
-
Citrulline
Formula:
C
6
H
13
N
3
O
3
DBU
-
(2z)-2-Aminobut-2-Enoic acid [Z-Dehydrobutyrine]
Formula:
C
4
H
7
NO
2
GLJ
-
5,5-Dihydroxy-L-Norvaline
Formula:
C
5
H
11
NO
4
TYJ
-
2,5-Dihydroxy-N-Methyl-L-Tyrosine
Formula:
C
10
H
13
NO
5
Validation of ligand annotation
Per Residue Validation
Atoms
Missing
Incorrect Chiral Centres
Residue
Dic.
Struc.
Link
Subs.
Atoms
Rings
Planar
High
C
Other
ALQ 1(I)
6
-
-
-
-
-
-
-
-
-
CIR 2(I)
12
12
1
1
0
0
0
0
0
0
THR 3(I)
8
8
1
1
0
0
0
0
0
0
DBU 4(I)
7
7
1
1
0
0
0
0
0
0
GLJ 5(I)
10
9
1
1
1
0
-
-
-
-
PHE 6(I)
12
12
1
1
0
0
0
0
0
0
TYJ 7(I)
16
16
2
2
0
0
0
0
0
0
VAL 8(I)
8
8
1
0
0
0
0
0
0
0
Advanced Analysis
Residue
Name Mismatches
Count
ALQ 1(I)
-
0
CIR 2(I)
O1: O2
1
THR 3(I)
-
0
DBU 4(I)
-
0
GLJ 5(I)
-
0
PHE 6(I)
O: OXT
1
TYJ 7(I)
-
0
VAL 8(I)
-
0
Additional Information
Validation carried out using
MotiveValidator
. Full validation report can be found in
Validator
DB
.
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of interactions involving ligand ALQ-CIR-THR-DBU-GLJ-PHE-TYJ-VAL
List of
interactions
ALQ 1(I) to VAL 8(I)
_CA
