Receptor
PDB id Resolution Class Description Source Keywords
2QQD 2 Å EC: 4.1.1.19 N47A MUTANT OF PYRUVOYL-DEPENDENT ARGININE DECARBOXYLASE FROM METHANOCOCCUS JANNASHII METHANOCALDOCOCCUS JANNASCHII ARGININE DECARBOXYLASE PYRUVOYL DECARBOXYLATION AUTOPROCESSING SERINOLYSIS LYASE PYRUVATE
Ref.: STRUCTURES OF THE N47A AND E109Q MUTANT PROTEINS OF PYRUVOYL-DEPENDENT ARGININE DECARBOXYLASE FROM METHANOCOCCUS JANNASCHII. ACTA CRYSTALLOGR.,SECT.D V. 64 377 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AG2 A:671;
B:671;
Valid;
Valid;
none;
none;
submit data
130.191 C5 H14 N4 C(CCN...
MPD C:700;
D:700;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
PYR B:53;
E:53;
Part of Protein;
Part of Protein;
none;
none;
submit data
88.062 C3 H4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QQD 2 Å EC: 4.1.1.19 N47A MUTANT OF PYRUVOYL-DEPENDENT ARGININE DECARBOXYLASE FROM METHANOCOCCUS JANNASHII METHANOCALDOCOCCUS JANNASCHII ARGININE DECARBOXYLASE PYRUVOYL DECARBOXYLATION AUTOPROCESSING SERINOLYSIS LYASE PYRUVATE
Ref.: STRUCTURES OF THE N47A AND E109Q MUTANT PROTEINS OF PYRUVOYL-DEPENDENT ARGININE DECARBOXYLASE FROM METHANOCOCCUS JANNASCHII. ACTA CRYSTALLOGR.,SECT.D V. 64 377 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2QQD - AG2 C5 H14 N4 C(CCNC(=N)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2QQD - AG2 C5 H14 N4 C(CCNC(=N)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2QQD - AG2 C5 H14 N4 C(CCNC(=N)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AG2; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AG2 1 1
2 GZZ 0.5 0.862069
3 GVA 0.470588 0.78125
4 IAR 0.416667 0.727273
5 HRG 0.410256 0.757576
6 19N 0.4 0.625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QQD; Ligand: AG2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2qqd.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QQD; Ligand: AG2; Similar sites found: 78
This union binding pocket(no: 2) in the query (biounit: 2qqd.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SR7 MOF 0.02143 0.41968 None
2 1M2Z DEX 0.01381 0.41553 None
3 4LSJ LSJ 0.02004 0.40888 None
4 5MT9 SRO 0.02615 0.40739 None
5 5HCV 60R 0.02248 0.40463 None
6 4RDH AMP 0.01906 0.40282 None
7 4P6X HCY 0.02525 0.40203 None
8 2QE0 NAP 0.02384 0.42636 2.67857
9 3WCA FPS 0.01532 0.42504 2.67857
10 2JDC CAO 0.01905 0.41873 2.67857
11 5G5W R8C 0.01023 0.43167 3.01205
12 3D78 NBB 0.03252 0.41316 3.36134
13 5LGA 6VH 0.03372 0.4123 3.57143
14 3GGF GVD 0.01619 0.40218 3.77358
15 1AZT GSP 0.03749 0.40304 4.21687
16 3CZ7 ACO 0.02879 0.40656 4.46429
17 1N07 FMN 0.02267 0.41951 5.35714
18 4XVX P33 FDA 0.03585 0.41084 5.35714
19 1N07 ADP 0.0219 0.40522 5.35714
20 5CSD ACD 0.03248 0.41711 5.66038
21 2VOS ADP 0.01994 0.40898 5.66038
22 1SAY PYR 0.02563 0.4188 7.14286
23 3UC5 ATP 0.01006 0.41684 7.14286
24 3GN8 DEX 0.01962 0.40769 7.14286
25 4HBM 0Y7 0.01944 0.40789 7.5
26 3GC8 B45 0.02958 0.40165 7.54717
27 3RET PYR 0.004907 0.43034 7.92079
28 3RET SAL 0.004907 0.43034 7.92079
29 4LZJ 22H 0.017 0.41721 8.03571
30 3GKJ HC3 0.01369 0.41573 8.92857
31 5J62 FMN 0.01801 0.40601 8.92857
32 3RV5 DXC 0.01174 0.42575 8.98876
33 3N1S 5GP 0.01723 0.40084 9.2437
34 2ZKJ ADP 0.02313 0.42523 9.43396
35 5LOF 70R 0.02318 0.41545 9.43396
36 2AX9 BHM 0.02418 0.4251 9.82143
37 3EYA TDP 0.02544 0.4094 9.82143
38 5B4B LP5 0.03474 0.40604 9.82143
39 5F2T PLM 0.02442 0.40278 9.82143
40 5USZ SKE 0.02148 0.41465 10.7143
41 5K52 OCD 0.01644 0.41333 10.7143
42 4U03 TLL 0.04857 0.41323 10.7143
43 3H0A D30 0.02311 0.41296 10.7143
44 5FIT AP2 0.01135 0.40989 10.7143
45 4JR7 GNP 0.01971 0.404 10.7143
46 3T03 3T0 0.02159 0.40007 10.7143
47 3KMZ EQO 0.02146 0.41467 10.8434
48 4H07 IPH 0.01986 0.41903 11.3208
49 2VBU CDP 0.02666 0.4157 11.6071
50 1MUU NAD 0.02833 0.40826 12.5
51 3FEI CTM 0.02619 0.40591 13.253
52 5HSA FAS 0.03181 0.4203 13.3929
53 3IQE F42 0.02864 0.41289 13.3929
54 3IQE H4M 0.02746 0.40334 13.3929
55 1P18 PRP 0.03304 0.40061 13.3929
56 1P18 7HP 0.03304 0.40061 13.3929
57 5B0I BOG 0.01458 0.40446 13.8554
58 3IO3 ADP 0.009081 0.42304 15.0943
59 1U7Z PMT 0.02578 0.41759 15.0943
60 4J56 FAD 0.03311 0.42182 15.1786
61 3EE4 MYR 0.01244 0.41959 16.0714
62 1MDC PLM 0.00603 0.4375 16.9811
63 1XVB BHL 0.04973 0.40685 16.9811
64 4BNU 9KQ 0.01922 0.41141 17.8571
65 4NAT ADP 0.04512 0.43281 18.75
66 4NAT 2W5 0.01614 0.43281 18.75
67 4TTS 6DD 0.01125 0.42349 18.8679
68 3A51 VDY 0.0107 0.41549 20.7547
69 5XDT ZI7 0.03269 0.40496 20.7547
70 4DR9 BB2 0.01708 0.40524 21.4286
71 5K53 STE 0.01966 0.40764 22.6415
72 3CXH SMA 0.02782 0.40868 24.1071
73 2IBZ SMA 0.03034 0.40256 24.1071
74 1EZV SMA 0.03832 0.40128 24.1071
75 3UWV 2PG 0.02319 0.40559 26.7857
76 3GDN FAD 0.04527 0.41339 30.1887
77 3ZS9 ADP ALF 0.03629 0.40123 39.6226
78 2WOJ ADP ALF 0.03635 0.40119 39.6226
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