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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: 7
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 JX7 0.416667 0.666667
6 HRG 0.410256 0.757576
7 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 with APoc: 144
This union binding pocket(no: 1) in the query (biounit: 2qqd.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 5MT9 SRO None
3 4O4Z N2O None
4 1UO4 PIH None
5 1SR7 MOF None
6 3QLM PLM None
7 5HCV 60R None
8 3KP6 SAL None
9 5NM7 GLY None
10 2HPS CTZ None
11 4P6W MOF None
12 3ND6 ATP None
13 2Y9G LAT None
14 2Y9G LBT None
15 1M2Z DEX None
16 4WG0 CHD None
17 1YP0 PEF None
18 2D5X L35 1.78571
19 1TMX HGX 1.78571
20 2J1P GRG 1.78571
21 1QK3 5GP 1.80723
22 5OGX FAD 2.40964
23 2QE0 NAP 2.67857
24 3WCA FPS 2.67857
25 1DUB CAA 2.67857
26 3X1M COA 3.14465
27 3D78 NBB 3.36134
28 5LGA 6VH 3.57143
29 5MWY YNU 3.57143
30 2VVT I24 3.57143
31 1W4R TTP 3.57143
32 2GWH PCI 3.77358
33 6C7R EO4 3.77358
34 6BMS PLM 4.21687
35 5TVI MYR 4.34783
36 2OKL BB2 5.35714
37 4XVX P33 FDA 5.35714
38 1Q7E MET 5.35714
39 2WH8 II2 5.35714
40 5ULP KB1 5.35714
41 1MID LAP 5.49451
42 1XZ3 ICF 5.66038
43 4MRP GSH 5.66038
44 4WGF HX2 5.66038
45 4RC8 STE 6.25
46 4CDN FAD 6.25
47 1LQY BB2 7.14286
48 1SAY PYR 7.14286
49 3UC5 ATP 7.14286
50 4E2J MOF 7.14286
51 5UFS 1TA 7.14286
52 4HBM 0Y7 7.5
53 5J6A P46 7.83133
54 3RET PYR 7.92079
55 3RET SAL 7.92079
56 4G86 BNT 8.03571
57 3O01 DXC 8.03571
58 2XNJ NAP 8.03571
59 2XNJ FAD 8.03571
60 5J62 FMN 8.92857
61 3GKJ HC3 8.92857
62 4JE7 BB2 8.92857
63 2ZCQ B65 8.92857
64 4PYW ACE THR THR ALA ILE NH2 8.92857
65 2DTX BMA 8.92857
66 3RV5 DXC 8.98876
67 5LOF 70R 9.43396
68 5LWY OLB 9.43396
69 5LX9 OLB 9.43396
70 2ISJ FMN 9.43396
71 2ZKJ ADP 9.43396
72 2QTZ FAD 9.82143
73 2QTZ NAP 9.82143
74 3V49 PK0 9.82143
75 5G3N X28 10.7143
76 2UXI G50 10.7143
77 4KVL PLM 10.7143
78 4ZBR NPS 10.7143
79 1M13 HYF 10.7143
80 3G5K BB2 10.7143
81 3MHP FAD 11.3208
82 1QFY NAP 11.3208
83 1QFY FAD 11.3208
84 1SM4 FAD 11.3208
85 2CIX CEJ 11.3208
86 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 11.3208
87 1MV8 NAD 11.3208
88 5IJJ I6P 11.3208
89 2Q8G AZX 11.4458
90 1R6N 434 11.6071
91 1MUU NAD 12.5
92 3FJO FAD 12.5
93 3VO1 FAD 12.5
94 4GU5 FAD 13.2075
95 4WRI OKA 13.2075
96 2BNE U5P 13.2075
97 3IQE F42 13.3929
98 3P9T TCL 13.3929
99 3IQE H4M 13.3929
100 2R40 EPH 13.3929
101 5B0I BOG 13.8554
102 6GMN F4E 15.0943
103 5KOR GDP 15.0943
104 4KCF AKM 15.0943
105 4URX FK1 15.1786
106 5F1R 42O 16.9643
107 4LY9 1YY 16.9811
108 4LY9 S6P 16.9811
109 1FND FAD 16.9811
110 1FND A2P 16.9811
111 4BNU 9KQ 17.8571
112 4NAT 2W5 18.75
113 4NAT ADP 18.75
114 5Z84 PGV 18.8679
115 5ZCO PGV 18.8679
116 6FS0 E4W 18.8679
117 2DYR PGV 18.8679
118 4E1N TQX 18.8679
119 3WFD AXO 18.8679
120 2DYS PGV 18.8679
121 1G27 BB1 19.6429
122 1GAW FAD 20.7547
123 5MTE BB2 21.4286
124 4DR9 BB2 21.4286
125 3FAP ARD 21.4953
126 1VM6 NAD 22.3214
127 4EOX 0S5 22.6415
128 4G6I RS3 22.6415
129 1T0S BML 22.6415
130 5K53 STE 22.6415
131 1TLL NAP 23.2143
132 3CX5 SMA 24.1071
133 3CXH SMA 24.1071
134 2IBZ SMA 24.1071
135 1EZV SMA 24.1071
136 3EBL GA4 24.1071
137 4OGQ 7PH 24.3243
138 4E5N NAD 26.4151
139 6F6E PLM 26.506
140 3LN0 52B 28.3019
141 1NU4 MLA 28.866
142 4YCA NDP 31.25
143 2AMT 1AA 32.0755
144 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 33.0357
Pocket No.: 2; Query (leader) PDB : 2QQD; Ligand: AG2; Similar sites found with APoc: 67
This union binding pocket(no: 2) in the query (biounit: 2qqd.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5O0B 9FE None
2 4LSJ LSJ None
3 6GL8 F3Q None
4 4RDI ATP None
5 4RDH AMP None
6 4P6X HCY None
7 2JDC CAO 2.67857
8 5G5W R8C 3.01205
9 3GGF GVD 3.77358
10 3CZ7 ACO 4.46429
11 1N07 FMN 5.35714
12 1N07 ADP 5.35714
13 5CSD ACD 5.66038
14 2VOS ADP 5.66038
15 3RMK BML 6.25
16 3GN8 DEX 7.14286
17 1GPJ CIT 7.14286
18 3GC8 B45 7.54717
19 4LZJ 22H 8.03571
20 2ZL4 ALA ALA ALA ALA 8.92857
21 3N1S 5GP 9.2437
22 5N26 CPT 9.43396
23 2AX9 BHM 9.82143
24 3EYA TDP 9.82143
25 5B4B LP5 9.82143
26 5F2T PLM 9.82143
27 2P4Y C03 10.7143
28 5C1M OLC 10.7143
29 5USZ SKE 10.7143
30 5K52 OCD 10.7143
31 4U03 TLL 10.7143
32 3H0A D30 10.7143
33 5FIT AP2 10.7143
34 4JR7 GNP 10.7143
35 3T03 3T0 10.7143
36 3KMZ EQO 10.8434
37 4H07 IPH 11.3208
38 6C8R SAH 11.3208
39 4F06 PHB 11.6071
40 2VBU CDP 11.6071
41 1GAR U89 12.5
42 4AVV CD 12.5
43 3FEI CTM 13.253
44 5HSA FAS 13.3929
45 4IDT T28 13.3929
46 3AQT RCO 13.3929
47 1U7Z PMT 15.0943
48 3IO3 ADP 15.0943
49 4J56 FAD 15.1786
50 3EE4 MYR 16.0714
51 3WUR O4B 16.9643
52 1MDC PLM 16.9811
53 1XVB BHL 16.9811
54 1XVB BHL BHL 16.9811
55 4V1F BQ1 18.6047
56 4TTS 6DD 18.8679
57 4PLT NAI 18.8679
58 2V5E SCR 18.8679
59 5ZCO TGL 18.8679
60 5Z84 TGL 18.8679
61 3A51 VDY 20.7547
62 5XDT ZI7 20.7547
63 3UWV 2PG 26.7857
64 3GDN FAD 30.1887
65 3GZ9 D32 30.1887
66 3ZS9 ADP ALF 39.6226
67 2WOJ ADP ALF 39.6226
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