Receptor
PDB id Resolution Class Description Source Keywords
2QQC 2 Å EC: 4.1.1.19 E109Q 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;
A:672;
E:671;
I:671;
I:672;
K:671;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
130.191 C5 H14 N4 C(CCN...
MPD B:700;
C:700;
E:700;
I:700;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
PYR B:53;
D:53;
F:53;
H:53;
J:53;
L:53;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
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
2QQC 2 Å EC: 4.1.1.19 E109Q 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 2QQC - 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 2QQC - 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 2QQC - 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 : 2QQC; Ligand: AG2; Similar sites found: 109
This union binding pocket(no: 1) in the query (biounit: 2qqc.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3D78 NBB 0.003333 0.45413 None
2 3RV5 DXC 0.00917 0.44046 None
3 1S4M LUM 0.007465 0.43867 None
4 4AVB ACO 0.01054 0.42982 None
5 2Y9G LBT 0.00552 0.42798 None
6 2Y9G LAT 0.00552 0.42798 None
7 4MNS 2AX 0.0302 0.4254 None
8 3ZJ0 ACO 0.01939 0.41418 None
9 4WG0 CHD 0.007171 0.41416 None
10 1QK3 5GP 0.02387 0.41139 None
11 1BH2 GSP 0.03115 0.40878 None
12 4O4Z N2O 0.0003002 0.4073 None
13 3KP6 SAL 0.01228 0.40689 None
14 2XTZ GSP 0.03043 0.40599 None
15 1SR7 MOF 0.04754 0.40349 None
16 1Y3A GDP 0.031 0.4018 None
17 1DNP FAD 0.04309 0.40031 None
18 1MID LAP 0.005874 0.4257 2.1978
19 3KMZ EQO 0.03087 0.40927 2.67857
20 2PIA FMN 0.01822 0.41126 3.57143
21 1AZT GSP 0.03381 0.40673 3.57143
22 1GZF NAD 0.02987 0.40269 3.77358
23 5LXI GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.02407 0.40468 4.46429
24 1NHZ 486 0.03345 0.40021 4.46429
25 4XVX P33 FDA 0.03102 0.41541 5.35714
26 1N07 FMN 0.02823 0.41434 5.35714
27 2RHW C0E 0.02794 0.41241 5.35714
28 3K56 IS3 0.01263 0.41226 5.35714
29 2WH8 II2 0.01047 0.40913 5.35714
30 4BUZ OAD 0.03268 0.41055 5.66038
31 4BUZ OCZ 0.03268 0.41055 5.66038
32 4RC8 STE 0.02305 0.40979 6.25
33 4CDN FAD 0.03561 0.40617 6.25
34 4F07 FAD 0.00636 0.43507 7.54717
35 4XV1 904 0.04341 0.4059 7.54717
36 4KOT CE3 0.04347 0.41137 8.03571
37 3GKJ HC3 0.01089 0.42448 8.92857
38 2DTX BMA 0.04436 0.411 8.92857
39 1DKF BMS 0.03072 0.40354 8.92857
40 2QTZ FAD 0.008921 0.42352 9.82143
41 5IHE D5M 0.00749 0.41435 9.82143
42 5B4B LP5 0.0328 0.40921 9.82143
43 4WQM FAD 0.01144 0.42643 10.7143
44 1FM9 570 0.02376 0.41896 10.7143
45 1KRH FAD 0.01432 0.4165 10.7143
46 2ZFN ACO 0.02221 0.41336 10.7143
47 3GWT 066 0.03346 0.4105 10.7143
48 2HQU DUP 0.01999 0.4083 10.7143
49 5G3N X28 0.02567 0.4055 10.7143
50 1M13 HYF 0.04676 0.40234 10.7143
51 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.005784 0.45266 11.3208
52 1SM4 FAD 0.00473 0.43586 11.3208
53 3MHP FAD 0.007237 0.43009 11.3208
54 1QFY NAP 0.01977 0.42828 11.3208
55 1QFY FAD 0.01977 0.42828 11.3208
56 3JQQ FAD 0.01814 0.41161 11.3208
57 3JQQ A2P 0.04035 0.40977 11.3208
58 4CZG QH3 0.04518 0.40933 11.3208
59 5IJJ I6P 0.01075 0.40469 11.3208
60 2BJ4 OHT 0.02932 0.40146 11.3208
61 5EP2 AZU 0.02787 0.40328 11.6071
62 3VO1 FAD 0.003188 0.4426 12.5
63 5FA6 NAP 0.04416 0.43216 12.5
64 5FA6 FMN 0.04916 0.42803 12.5
65 5FA6 FAD 0.04916 0.42803 12.5
66 3FJO FAD 0.008677 0.42405 12.5
67 1A8P FAD 0.02373 0.40439 12.5
68 3KRR DQX 0.02602 0.43902 13.2075
69 2IV2 MGD 0.02061 0.42738 13.2075
70 3B2Q ATP 0.02202 0.41199 13.2075
71 1QMG DMV 0.01246 0.40018 13.2075
72 3IQE F42 0.02474 0.41768 13.3929
73 3IQE H4M 0.02291 0.40812 13.3929
74 1G2N EPH 0.02749 0.408 13.3929
75 1TMM APC 0.03733 0.41436 14.2857
76 5H5J FAD 0.01521 0.41349 14.2857
77 1TMM HHR 0.03756 0.41327 14.2857
78 4YNU LGC 0.03316 0.4262 16.0714
79 4YNU FAD 0.03436 0.42221 16.0714
80 1KUV CA5 0.007639 0.44628 16.9643
81 1FND A2P 0.01212 0.43827 16.9811
82 1FND FAD 0.01212 0.43827 16.9811
83 1F20 FAD 0.01349 0.418 16.9811
84 5T0B SIA GAL NAG 0.02851 0.402 16.9811
85 4NAT 2W5 0.03861 0.41339 17.8571
86 1YKI NFZ 0.03925 0.40223 17.8571
87 3QFS FAD 0.02915 0.42081 18.75
88 3QFS NAP 0.02915 0.42081 18.75
89 1TAD GDP 0.02383 0.41518 18.75
90 2WOX NDP 0.04834 0.40553 18.8679
91 3TO7 COA 0.01095 0.42938 19.6429
92 2O1V ADP 0.01726 0.40054 20.5357
93 1GAW FAD 0.004183 0.4364 20.7547
94 2GOU FMN 0.02846 0.41856 20.7547
95 4U9U FAD 0.01634 0.41505 20.7547
96 1DDG FAD 0.02653 0.40392 20.7547
97 3KFC 61X 0.0456 0.4031 20.7547
98 1KBI PYR 0.02474 0.41362 22.6415
99 1TLL NAP 0.01462 0.42475 23.2143
100 1TLL FAD 0.01419 0.41702 23.2143
101 1EWY FAD 0.01874 0.4049 23.2143
102 2IBZ SMA 0.0275 0.40688 24.1071
103 4K4D HFQ 0.02316 0.40589 25
104 1T3Q FAD 0.01551 0.43576 28.3019
105 2BLF MSS 0.02336 0.40511 28.3019
106 4CS4 AXZ 0.03473 0.42002 28.5714
107 4CS4 ANP 0.028 0.42002 28.5714
108 1RE0 AFB 0.0208 0.40056 33.0357
109 1VP5 NAP 0.03818 0.4046 37.5
Pocket No.: 2; Query (leader) PDB : 2QQC; Ligand: AG2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2qqc.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QQC; Ligand: AG2; 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: 2qqc.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2QQC; Ligand: AG2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2qqc.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2QQC; Ligand: AG2; Similar sites found: 30
This union binding pocket(no: 5) in the query (biounit: 2qqc.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HW2 RFP 0.01363 0.41917 1.78571
2 3VBK 0FX 0.04525 0.41419 2.67857
3 3GFZ FMN 0.01521 0.40354 4.46429
4 3RET PYR 0.007703 0.42054 4.9505
5 1N07 ADP 0.006987 0.42884 5.35714
6 1YKD CMP 0.01268 0.41375 5.66038
7 4BUZ NAD 0.03082 0.4076 5.66038
8 3I7V B4P 0.04233 0.40028 5.66038
9 1ZVX FIN 0.04092 0.4077 6.25
10 1WY7 SAH 0.03113 0.40049 7.54717
11 4C2X NHW 0.04756 0.40882 8.03571
12 4G1V FAD 0.03923 0.40198 8.03571
13 4HMX FMN 0.01167 0.4115 8.92857
14 2QTZ NAP 0.02671 0.41885 9.82143
15 3G4G D71 0.01657 0.4097 9.82143
16 3LOO B4P 0.0462 0.4058 9.82143
17 2HFP NSI 0.02555 0.40647 10.7143
18 2YNC YNC 0.04982 0.40399 11.6071
19 5GXU FAD 0.03317 0.40589 13.2075
20 4DQL FAD 0.02822 0.40565 16.9811
21 4RGQ NDP 0.03843 0.40368 16.9811
22 3N0S ACO 0.04891 0.4054 18.8679
23 4YWV SSN 0.04452 0.40252 18.8679
24 4WAS COO 0.0399 0.41028 20.7547
25 1ZPD DPX 0.0312 0.40854 22.3214
26 4G6I RS3 0.03945 0.40647 22.6415
27 2BSA FAD 0.04454 0.41831 23.2143
28 2BSA NAP 0.04582 0.41831 23.2143
29 3CX5 SMA 0.03485 0.40216 24.1071
30 2C42 PYR 0.02059 0.41943 26.4151
Pocket No.: 6; Query (leader) PDB : 2QQC; Ligand: AG2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2qqc.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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