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Showing PDB: 4QAC
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Receptor
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Ligand
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70%
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50%
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Structure Biounit | Ligand Information
PDB :
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Receptor
PDB id
Resolution
Class
Description
Source
Keywords
4QAC
2.1 Å
NON-ENZYME:
BINDING
X-RAY STRUCTURE OF ACETYLCHOLINE BINDING PROTEIN (ACHBP) IN WITH 4-(4-METHYLPIPERIDIN-1-YL)-6-(4-(TRIFLUOROMETHYL)PHENYP YRIMIDIN-2-AMINE
LYMNAEA STAGNALIS
ACETYLCHOLINE-BINDING PROTEIN
Ref.:
STRUCTURAL BASIS FOR COOPERATIVE INTERACTIONS OF SU 2-AMINOPYRIMIDINES WITH THE ACETYLCHOLINE BINDING P PROC.NATL.ACAD.SCI.USA V. 111 10749 2014
Ligand
Ligand
Chain:Residue
Validity
Ligand Warnings
Binding Data
NGL Viewer
Molecular Weight (Da)
Formula
SMILES
NAG
H:302;
J:301;
G:301;
A:303;
D:303;
B:302;
I:303;
E:301;
F:303;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208
C8 H15 N O6
CC(=O...
PO4
A:301;
F:301;
D:302;
F:302;
I:302;
I:301;
A:302;
D:301;
B:301;
H:301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
94.971
O4 P
[O-]P...
KK3
E:302;
H:303;
I:304;
F:304;
G:302;
D:304;
B:303;
C:301;
A:304;
J:302;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Kd = 0.0004 uM
336.355
C17 H19 F3 N4
CC1CC...
View in 3D viewer
90% Homology Family
Leader
PDB id
Resolution
Class
Description
Source
Keywords
4QAC
2.1 Å
NON-ENZYME:
BINDING
X-RAY STRUCTURE OF ACETYLCHOLINE BINDING PROTEIN (ACHBP) IN WITH 4-(4-METHYLPIPERIDIN-1-YL)-6-(4-(TRIFLUOROMETHYL)PHENYP YRIMIDIN-2-AMINE
LYMNAEA STAGNALIS
ACETYLCHOLINE-BINDING PROTEIN
Ref.:
STRUCTURAL BASIS FOR COOPERATIVE INTERACTIONS OF SU 2-AMINOPYRIMIDINES WITH THE ACETYLCHOLINE BINDING P PROC.NATL.ACAD.SCI.USA V. 111 10749 2014
Members (14)
No:
PDB id
Binding Data
Representative ligand
Formula
Smiles
The
Class
containing this family consists of a total of
510
families.
1
4QAC
Kd = 0.0004 uM
KK3
C17 H19 F3 N4
CC1CCN(CC1....
2
1UW6
Kd = 45.2 nM
NCT
C10 H14 N2
C[N@@]1CCC....
3
3WTM
Kd = 0.1 uM
N1Y
C10 H11 Cl N4 O2
c1cc(ncc1C....
4
5J5G
Kd = 0.03 uM
6GF
C23 H22 N6 O
COc1ccc(cc....
5
3WTN
Kd = 0.091 uM
N2Y
C9 H11 Cl N4
[H]/N=C1/N....
6
4ALX
Ki = 52 nM
IZN
C16 H21 N O3
CO[C@H]1CC....
7
1UV6
Kd = 7575 nM
CCE
C6 H15 N2 O2
C[N+](C)(C....
8
3ZDG
Ki = 0.079 uM
XRX
C9 H20 N2 O2
C[C@H](CCO....
9
5J5I
Kd = 0.13 uM
6GM
C22 H20 N6 O
c1ccnc(c1)....
10
5J5F
Kd = 0.33 uM
6GH
C20 H18 N6 S
c1ccnc(c1)....
11
3ZDH
Ki = 0.045 uM
XRS
C10 H19 N3 O
C[C@H](CCO....
12
3WTL
Kd = 0.092 uM
N1Y
C10 H11 Cl N4 O2
c1cc(ncc1C....
13
3WTO
Kd = 0.119 uM
N2Y
C9 H11 Cl N4
[H]/N=C1/N....
14
3WTJ
Kd = 0.297 uM
TH4
C10 H9 Cl N4 S
c1cc(ncc1C....
70% Homology Family (18)
No:
PDB id
Binding Data
Representative ligand
Formula
Smiles
The
Class
containing this family consists of a total of
391
families.
1
4QAC
Kd = 0.0004 uM
KK3
C17 H19 F3 N4
CC1CCN(CC1....
2
1UW6
Kd = 45.2 nM
NCT
C10 H14 N2
C[N@@]1CCC....
3
3WTM
Kd = 0.1 uM
N1Y
C10 H11 Cl N4 O2
c1cc(ncc1C....
4
5J5G
Kd = 0.03 uM
6GF
C23 H22 N6 O
COc1ccc(cc....
5
3WTN
Kd = 0.091 uM
N2Y
C9 H11 Cl N4
[H]/N=C1/N....
6
4ALX
Ki = 52 nM
IZN
C16 H21 N O3
CO[C@H]1CC....
7
1UV6
Kd = 7575 nM
CCE
C6 H15 N2 O2
C[N+](C)(C....
8
3ZDG
Ki = 0.079 uM
XRX
C9 H20 N2 O2
C[C@H](CCO....
9
5J5I
Kd = 0.13 uM
6GM
C22 H20 N6 O
c1ccnc(c1)....
10
5J5F
Kd = 0.33 uM
6GH
C20 H18 N6 S
c1ccnc(c1)....
11
3ZDH
Ki = 0.045 uM
XRS
C10 H19 N3 O
C[C@H](CCO....
12
3WTL
Kd = 0.092 uM
N1Y
C10 H11 Cl N4 O2
c1cc(ncc1C....
13
3WTO
Kd = 0.119 uM
N2Y
C9 H11 Cl N4
[H]/N=C1/N....
14
3WTJ
Kd = 0.297 uM
TH4
C10 H9 Cl N4 S
c1cc(ncc1C....
15
5AFK
ic50 = 132 uM
5VU
C11 H12 F2 N2 O
c1cc(c(cc1....
16
5AFN
ic50 = 34 uM
OJD
C12 H15 N O
c1ccc(cc1)....
17
5AFJ
ic50 = 42 uM
42R
C13 H14 Br N O2
C[C@@]1(CN....
18
5AFL
ic50 = 398 uM
FHV
C12 H16 N2 O
Cc1cccc(c1....
50% Homology Family (14)
No:
PDB id
Binding Data
Representative ligand
Formula
Smiles
The
Class
containing this family consists of a total of
298
families.
1
2XYT
Ki = 509.2 nM
TC9
C37 H42 N2 O6
C[N@H+]1CC....
2
2YMD
Kd = 693 uM
SRO
C10 H12 N2 O
c1cc2c(cc1....
3
4QAC
Kd = 0.0004 uM
KK3
C17 H19 F3 N4
CC1CCN(CC1....
4
1UW6
Kd = 45.2 nM
NCT
C10 H14 N2
C[N@@]1CCC....
5
3WTM
Kd = 0.1 uM
N1Y
C10 H11 Cl N4 O2
c1cc(ncc1C....
6
5J5G
Kd = 0.03 uM
6GF
C23 H22 N6 O
COc1ccc(cc....
7
3WTN
Kd = 0.091 uM
N2Y
C9 H11 Cl N4
[H]/N=C1/N....
8
4ALX
Ki = 52 nM
IZN
C16 H21 N O3
CO[C@H]1CC....
9
1UV6
Kd = 7575 nM
CCE
C6 H15 N2 O2
C[N+](C)(C....
10
5AFH
-
L0B
C22 H27 N O2
CN1[C@@H](....
11
5OUH
-
L0B
C22 H27 N O2
CN1[C@@H](....
12
5AFK
ic50 = 132 uM
5VU
C11 H12 F2 N2 O
c1cc(c(cc1....
13
5AFN
ic50 = 34 uM
OJD
C12 H15 N O
c1ccc(cc1)....
14
4UXU
-
MLK
C37 H50 N2 O10
CC[N@]1C[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KK3; Similar ligands found: 1
No:
Ligand
ECFP6 Tc
MDL keys Tc
1
KK3
1
1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4qac.bio1) has
26 residues
No:
Leader PDB
Ligand
Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4qac.bio1) has
26 residues
No:
Leader PDB
Ligand
Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4qac.bio1) has
27 residues
No:
Leader PDB
Ligand
Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4qac.bio1) has
23 residues
No:
Leader PDB
Ligand
Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4qac.bio1) has
26 residues
No:
Leader PDB
Ligand
Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4qac.bio2) has
24 residues
No:
Leader PDB
Ligand
Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4qac.bio2) has
22 residues
No:
Leader PDB
Ligand
Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4qac.bio2) has
22 residues
No:
Leader PDB
Ligand
Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4qac.bio2) has
24 residues
No:
Leader PDB
Ligand
Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4qac.bio2) has
23 residues
No:
Leader PDB
Ligand
Sequence Similarity
APoc FAQ
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