Receptor
PDB id Resolution Class Description Source Keywords
3W6X 2.3 Å EC: 2.3.1.- YEAST N-ACETYLTRANSFERASE MPR1 IN COMPLEX WITH CHOP SACCHAROMYCES CEREVISIAE DETOXIFICATION OF L-AZETIDINE-2-CARBOXYLATE ANTIOXIDANT ENZTRANSFERASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF THE YEAST N-ACETYLTRANSFERASE MPR1 INVOLVED IN OXIDATIVE STRE TOLERANCE VIA PROLINE METABOLISM PROC.NATL.ACAD.SCI.USA V. 110 11821 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL H:302;
E:302;
D:302;
G:302;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
P6G L:301;
J:301;
C:302;
F:302;
G:301;
E:301;
B:302;
A:302;
K:301;
H:301;
I:301;
D:301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
282.331 C12 H26 O7 C(COC...
HZP A:301;
C:301;
B:301;
F:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
131.13 C5 H9 N O3 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3W6X 2.3 Å EC: 2.3.1.- YEAST N-ACETYLTRANSFERASE MPR1 IN COMPLEX WITH CHOP SACCHAROMYCES CEREVISIAE DETOXIFICATION OF L-AZETIDINE-2-CARBOXYLATE ANTIOXIDANT ENZTRANSFERASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF THE YEAST N-ACETYLTRANSFERASE MPR1 INVOLVED IN OXIDATIVE STRE TOLERANCE VIA PROLINE METABOLISM PROC.NATL.ACAD.SCI.USA V. 110 11821 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 3W6X - HZP C5 H9 N O3 C1[C@@H](C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 3W6X - HZP C5 H9 N O3 C1[C@@H](C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 3W6X - HZP C5 H9 N O3 C1[C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HZP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HZP 1 1
2 HYP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3W6X; Ligand: HZP; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 3w6x.bio3) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PNO NAP 0.01808 0.41133 None
2 1C1D PHE 0.002749 0.46128 0.873362
3 1L1Q 9DA 0.01456 0.42352 1.6129
4 2ZE7 AMP 0.01851 0.40878 1.74672
5 2ZE7 DST 0.01956 0.40878 1.74672
6 1T90 NAD 0.008508 0.44055 2.18341
7 1SVK ALF GDP 0.02853 0.4085 2.18341
8 2FAV APR 0.03037 0.40565 2.22222
9 3L9W AMP 0.0192 0.4156 2.62009
10 2QZ3 XYP XYP XYP 0.01263 0.42118 2.7027
11 2GOU FMN 0.02133 0.43022 3.05677
12 3VCY UD1 0.01534 0.4196 3.05677
13 3JU6 ARG 0.004903 0.41897 3.05677
14 1NM5 NAD 0.03552 0.41258 3.05677
15 1NM5 NAP 0.03463 0.41258 3.05677
16 1O5R FR9 0.02084 0.4073 3.05677
17 1YP4 ADP 0.005311 0.44074 3.49345
18 1N62 MCN 0.01454 0.4383 3.49345
19 1RYI FAD 0.02114 0.42867 3.93013
20 2RDT FMN 0.0254 0.40326 3.93013
21 2RDT 2RD 0.03222 0.40326 3.93013
22 3HRD MCN 0.02362 0.41222 4.36681
23 3ZLB ANP 0.02722 0.40152 4.36681
24 3IU9 T07 0.002102 0.4759 4.80349
25 5BSR COA 0.04397 0.42369 4.80349
26 2RGO FAD 0.03192 0.41607 4.80349
27 3E5P PPI 0.0009355 0.4013 4.80349
28 2A9K GDP 0.01304 0.41703 4.81283
29 1NLU IVA PHI TYB 0.01833 0.41788 5.24017
30 1QX4 FAD 0.03764 0.41278 5.24017
31 1ZN7 PRP 0.02241 0.40223 5.55556
32 2BRY FAD 0.0124 0.43841 5.67686
33 4HA9 NDP 0.01132 0.41445 5.67686
34 5IKB KAI 0.009624 0.40781 5.67686
35 4FWE FAD 0.03971 0.41148 6.11354
36 5T67 SAH 0.03197 0.42224 6.55022
37 5T67 JHZ 0.03725 0.42224 6.55022
38 1KBI PYR 0.0162 0.41886 7.42358
39 1SNY NAP 0.02874 0.41387 7.42358
40 1KBJ FMN 0.02391 0.40277 7.42358
41 1T0I FMN 0.03169 0.40055 7.8534
42 1REO FAD 0.04276 0.40626 8.73362
43 1UPT GTP 0.01741 0.40981 10
44 4BV6 FAD 0.02575 0.42183 10.4803
45 2ZB3 NDP 0.02965 0.40735 10.917
46 1EDO NAP 0.03178 0.40535 10.917
47 2BO4 FLC 0.03265 0.40396 11.3537
Pocket No.: 2; Query (leader) PDB : 3W6X; Ligand: HZP; Similar sites found: 16
This union binding pocket(no: 2) in the query (biounit: 3w6x.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4I8P NAD 0.04174 0.40544 2.18341
2 3W2E NAD 0.01047 0.44715 2.62009
3 3W2E FAD 0.01047 0.44715 2.62009
4 4Q0L V14 0.02582 0.41083 2.62009
5 1QO8 FAD 0.0409 0.4121 3.05677
6 3SWG EPZ 0.02956 0.40571 3.93013
7 4M37 SAH 0.02249 0.40643 5.67686
8 1QK3 5GP 0.03178 0.40232 6.11354
9 1I8T FAD 0.02197 0.42564 6.9869
10 5UAO FAD 0.04591 0.40983 6.9869
11 3ZEU ADP 0.004382 0.43731 8.29694
12 3ZEU AGS 0.005813 0.43499 8.29694
13 3AD8 NAD 0.04768 0.40639 8.37438
14 2VL1 GLY GLY 0.011 0.41177 8.73362
15 1UXG NAD 0.02758 0.4228 11.3269
16 5IXJ THR 0.04692 0.40047 12.6638
Pocket No.: 3; Query (leader) PDB : 3W6X; Ligand: HZP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3w6x.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3W6X; Ligand: HZP; Similar sites found: 5
This union binding pocket(no: 4) in the query (biounit: 3w6x.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3F5O UOC COA 0.03918 0.40395 None
2 2CDU FAD 0.03238 0.41646 3.93013
3 4MZQ 1VU 0.01405 0.41528 4.16667
4 2PT9 2MH 0.04714 0.40566 6.11354
5 4G4S LDZ 0.02924 0.40125 20.7547
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