Receptor
PDB id Resolution Class Description Source Keywords
1N13 1.4 Å EC: 4.1.1.19 THE CRYSTAL STRUCTURE OF PYRUVOYL-DEPENDENT ARGININE DECARBOXYLASE FROM METHANOCOCCUS JANNASHII METHANOCALDOCOCCUS JANNASCHII PYRUVOYL GROUP PYRUVATE ARGININE DECARBOXYLASE AGMATINE ARGININE LYASE
Ref.: PYRUVOYL-DEPENDENT ARGININE DECARBOXYLASE FROM METHANOCOCCUS JANNASCHII: CRYSTAL STRUCTURES OF THE SELF-CLEAVED AND S53A PROENZYME FORMS STRUCTURE V. 11 285 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AG2 B:7011;
D:7015;
F:7016;
H:7012;
J:7013;
L:7014;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
130.191 C5 H14 N4 C(CCN...
MRD B:7006;
D:7001;
D:7008;
F:7005;
H:7003;
H:7007;
J:7004;
L:7002;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N13 1.4 Å EC: 4.1.1.19 THE CRYSTAL STRUCTURE OF PYRUVOYL-DEPENDENT ARGININE DECARBOXYLASE FROM METHANOCOCCUS JANNASHII METHANOCALDOCOCCUS JANNASCHII PYRUVOYL GROUP PYRUVATE ARGININE DECARBOXYLASE AGMATINE ARGININE LYASE
Ref.: PYRUVOYL-DEPENDENT ARGININE DECARBOXYLASE FROM METHANOCOCCUS JANNASCHII: CRYSTAL STRUCTURES OF THE SELF-CLEAVED AND S53A PROENZYME FORMS STRUCTURE V. 11 285 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1N13 - 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 1N13 - 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 1N13 - 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 : 1N13; Ligand: AG2; Similar sites found: 114
This union binding pocket(no: 1) in the query (biounit: 1n13.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3D78 NBB 0.006657 0.45342 None
2 1UO5 PIH 0.005749 0.44288 None
3 2Y9G LAT 0.004827 0.43205 None
4 2Y9G LBT 0.004827 0.43205 None
5 4MNS 2AX 0.0311 0.42448 None
6 3RV5 DXC 0.01131 0.41895 None
7 1SR7 MOF 0.0319 0.41264 None
8 2EIX FAD 0.03825 0.40484 None
9 1QK3 5GP 0.03115 0.40474 None
10 4UA3 COA 0.01185 0.42191 1.76991
11 5NTW 98N 0.03702 0.40701 1.76991
12 1MID LAP 0.005482 0.42733 2.1978
13 3WCA FPS 0.0445 0.40329 2.65487
14 1NHZ 486 0.03155 0.40162 2.65487
15 2PIA FMN 0.01523 0.41561 3.53982
16 5LGA 6VH 0.03265 0.41473 3.53982
17 4ZFL 4NK 0.007707 0.43476 4.42478
18 5LXI GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.01957 0.4097 4.42478
19 3G2Y GF4 0.01498 0.40932 4.42478
20 3GFZ FMN 0.01587 0.40321 4.42478
21 3RET SAL 0.004671 0.43518 4.9505
22 3RET PYR 0.004671 0.43518 4.9505
23 1N07 FMN 0.02598 0.41638 5.30973
24 2OKL BB2 0.01628 0.41114 5.30973
25 2GJ3 FAD 0.03427 0.40032 5.30973
26 1GZF NAD 0.02758 0.40448 5.76923
27 4RC8 STE 0.02047 0.41264 6.19469
28 4HBM 0Y7 0.02896 0.40178 7.5
29 4F07 FAD 0.004706 0.44215 7.69231
30 4KOT CE3 0.04248 0.41222 7.9646
31 4U9W COA 0.02649 0.40907 7.9646
32 5O0X FAD 0.01562 0.40281 7.9646
33 3GKJ HC3 0.01065 0.42493 8.84956
34 2DTX BMA 0.03208 0.41874 8.84956
35 4PYW ACE THR THR ALA ILE NH2 0.01637 0.41642 8.84956
36 4HMX WUB 0.02033 0.40734 8.84956
37 4H07 IPH 0.01503 0.4279 9.61539
38 1QMG DMV 0.01141 0.40314 9.61539
39 1ICP FMN 0.04962 0.40002 9.61539
40 2QTZ FAD 0.006874 0.4296 9.73451
41 2QTZ NAP 0.01836 0.42947 9.73451
42 1KRH FAD 0.01191 0.42073 9.73451
43 4URG C2E 0.004721 0.41923 9.73451
44 5IHE D5M 0.007814 0.41344 9.73451
45 5B0I BOG 0.0164 0.4055 9.73451
46 1M13 HYF 0.0463 0.40292 10.6195
47 2HQU DUP 0.02533 0.40281 10.6195
48 4WQM FAD 0.01141 0.42658 11.5044
49 3OZV FAD 0.035 0.42109 11.5044
50 3OZV ECN 0.04799 0.41647 11.5044
51 4G1V FAD 0.02315 0.41595 11.5044
52 1QFY NAP 0.01506 0.43505 11.5385
53 1QFY FAD 0.01506 0.43505 11.5385
54 4TWP AXI 0.02141 0.43436 11.5385
55 3MHP FAD 0.006687 0.43186 11.5385
56 5D59 78M 0.02447 0.42962 11.5385
57 3JQQ A2P 0.0252 0.41925 11.5385
58 1SM4 FAD 0.01074 0.4173 11.5385
59 3JQQ FAD 0.03723 0.41639 11.5385
60 1MV8 NAD 0.0321 0.40688 11.5385
61 3FJO FAD 0.005933 0.43288 12.3894
62 5FA6 NAP 0.04412 0.43123 12.3894
63 5FA6 FMN 0.04327 0.43123 12.3894
64 5FA6 FAD 0.04327 0.43123 12.3894
65 2A1L PCW 0.04947 0.41264 12.3894
66 1A8P FAD 0.01759 0.41151 12.3894
67 3QDW NDG 0.01541 0.40393 12.3894
68 2XTZ GSP 0.0353 0.40208 12.3894
69 3IQE F42 0.03073 0.41158 13.2743
70 3IQE H4M 0.01997 0.41133 13.2743
71 3EWC MCF 0.02668 0.40985 13.2743
72 3KRR DQX 0.03124 0.43426 13.4615
73 2IV2 MGD 0.01662 0.43276 13.4615
74 5GXU FAD 0.01988 0.41935 13.4615
75 4GU5 FAD 0.03131 0.41023 13.4615
76 3B2Q ATP 0.02404 0.40985 13.4615
77 4WRI OKA 0.03912 0.40624 13.4615
78 3T1A 5MA 0.02254 0.40495 13.4615
79 5LKT BCO 0.03478 0.40219 13.4615
80 5H5J FAD 0.01342 0.41642 14.1593
81 5VW2 NAP 0.04967 0.41056 14.1593
82 5VW2 FDA 0.04967 0.41056 14.1593
83 1TMM APC 0.04872 0.40758 14.1593
84 2ZFU SAH 0.02071 0.4107 15.0442
85 4YRY NAD 0.01371 0.44646 15.3846
86 2RKV COA 0.04689 0.40485 15.3846
87 4KCF AKM 0.03445 0.40211 15.3846
88 5F1R 42O 0.0093 0.43461 16.8142
89 1FND FAD 0.009279 0.44486 17.3077
90 1FND A2P 0.009279 0.44486 17.3077
91 1F20 FAD 0.01152 0.4218 17.3077
92 4DQL FAD 0.02988 0.4053 17.3077
93 3QFS FAD 0.02074 0.42944 18.5841
94 3QFS NAP 0.02074 0.42944 18.5841
95 1TAD GDP 0.03607 0.40493 18.5841
96 1TAD ALF 0.03607 0.40493 18.5841
97 5E6O TRP GLU GLU LEU 0.006201 0.42089 19.2308
98 1GAW FAD 0.003529 0.44025 21.1538
99 4U9U FAD 0.01704 0.41413 21.1538
100 1DDG FAD 0.02392 0.40643 21.1538
101 4CS4 ANP 0.02653 0.42204 22.1239
102 4CS4 AXZ 0.03294 0.42204 22.1239
103 2BSA FAD 0.03736 0.42345 23.0089
104 2BSA NAP 0.03842 0.42345 23.0089
105 1TLL FAD 0.01254 0.41952 23.0089
106 1TLL NAP 0.02203 0.41511 23.0089
107 3WIR BGC 0.00817 0.4095 23.0089
108 4XNV BUR 0.01392 0.40288 23.0769
109 1DMH LIO 0.04048 0.41455 25
110 1QX4 FAD 0.0373 0.41147 27.4336
111 3LN0 52B 0.01387 0.44072 28.8462
112 2D37 FMN 0.04267 0.40047 30.7692
113 2D37 NAD 0.04495 0.40047 30.7692
114 4QMN DB8 0.04894 0.40451 40.3846
Pocket No.: 2; Query (leader) PDB : 1N13; 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: 1n13.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1N13; 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: 1n13.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1N13; 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: 1n13.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1N13; Ligand: AG2; Similar sites found: 43
This union binding pocket(no: 5) in the query (biounit: 1n13.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FEI CTM 0.01979 0.41481 None
2 1BH2 GSP 0.02899 0.40964 None
3 3KP6 SAL 0.01939 0.40592 None
4 1DNP FAD 0.03515 0.40536 None
5 4O4Z N2O 0.0004955 0.40035 None
6 3KMZ EQO 0.03388 0.40694 2.65487
7 4JWH SAH 0.02707 0.40642 3.53982
8 3E7O 35F 0.02206 0.42202 4.42478
9 4XVX P6G FDA 0.02589 0.41798 5.30973
10 3K56 IS3 0.01205 0.41331 5.30973
11 4BUZ OAD 0.02469 0.41702 5.76923
12 4BUZ OCZ 0.02469 0.41702 5.76923
13 4BUZ NAD 0.02119 0.41702 5.76923
14 5BW4 SAM 0.03038 0.40353 6.19469
15 5UI2 EQ3 0.04591 0.40604 7.07965
16 4WN5 MVC 0.02577 0.40567 8.84956
17 5JFL NAD 0.04422 0.40341 8.84956
18 5B4B LP5 0.03777 0.40575 9.73451
19 1FM9 570 0.02493 0.41798 10.6195
20 5G3N X28 0.02748 0.40441 10.6195
21 2G30 ALA ALA PHE 0.02635 0.40809 11.5044
22 5EP2 AZU 0.02339 0.40759 11.5044
23 4CZG QH3 0.0479 0.40784 11.5385
24 5IJJ I6P 0.01123 0.40368 11.5385
25 3HRD FAD 0.04985 0.40996 12.3894
26 1G2N EPH 0.02684 0.40861 13.2743
27 2Q3R FMN 0.02153 0.40915 13.4615
28 5EW9 5VC 0.0429 0.44138 14.1593
29 1J0D 5PA 0.01185 0.42819 14.1593
30 1TMM HHR 0.03476 0.41529 14.1593
31 4YNU LGC 0.04148 0.4204 15.9292
32 3TE4 ACO 0.01986 0.41274 17.3077
33 4DQL NAP 0.04767 0.40938 17.3077
34 5T0B SIA GAL NAG 0.03039 0.40053 17.3077
35 5W4W 9WG 0.02673 0.41662 18.5841
36 4NAT 2W5 0.04644 0.40871 18.5841
37 4YWV SSN 0.04893 0.40032 19.2308
38 2O1V ADP 0.01558 0.40286 20.354
39 1KBI PYR 0.03277 0.40662 23.0769
40 4K4D HFQ 0.02001 0.4093 24.7788
41 5BRE 4UZ 0.04715 0.40357 26.9231
42 1ORR NAD 0.04502 0.40622 30.7692
43 1RE0 AFB 0.01552 0.40666 32.7434
Pocket No.: 6; Query (leader) PDB : 1N13; 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: 1n13.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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