Receptor
PDB id Resolution Class Description Source Keywords
4CQK 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF LIGAND-BOUND NAD1 NICOTIANA ALATA PLANT PROTEIN INNATE IMMUNITY
Ref.: PHOSPHOINOSITIDE-MEDIATED OLIGOMERIZATION OF A DEFE INDUCES CELL LYSIS. ELIFE V. 3 1808 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PIO I:1048;
K:1048;
F:1048;
D:1048;
G:1048;
M:1048;
B:1048;
C:1048;
N:1048;
J:1048;
E:1048;
A:1048;
H:1048;
L:1048;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
746.566 C25 H49 O19 P3 CCCCC...
MRD F:1050;
E:1051;
A:1051;
E:1052;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@H...
SO4 A:1050;
K:1049;
A:1049;
L:1050;
L:1049;
N:1050;
G:1050;
H:1049;
C:1049;
F:1049;
G:1049;
M:1049;
E:1050;
J:1049;
E:1049;
M:1050;
D:1049;
N:1049;
C:1050;
I:1049;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CQK 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF LIGAND-BOUND NAD1 NICOTIANA ALATA PLANT PROTEIN INNATE IMMUNITY
Ref.: PHOSPHOINOSITIDE-MEDIATED OLIGOMERIZATION OF A DEFE INDUCES CELL LYSIS. ELIFE V. 3 1808 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4CQK - PIO C25 H49 O19 P3 CCCCCCCC(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4CQK - PIO C25 H49 O19 P3 CCCCCCCC(=....
2 5KK4 - 44E C15 H29 O8 P CCCCCC(=O)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4CQK - PIO C25 H49 O19 P3 CCCCCCCC(=....
2 5KK4 - 44E C15 H29 O8 P CCCCCC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PIO; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 52N 1 1
2 PIO 1 1
3 PIF 0.873239 1
4 IP9 0.863014 0.979592
5 PIZ 0.851351 0.979592
6 PII 0.794521 0.979592
7 PBU 0.753425 0.938776
8 B7N 0.707317 0.96
9 T7X 0.651685 0.96
10 DB4 0.631579 0.938776
11 PIB 0.620253 0.938776
12 5P5 0.620253 0.938776
13 6PH 0.616438 0.857143
14 LPP 0.616438 0.857143
15 3PH 0.616438 0.857143
16 7PH 0.616438 0.857143
17 P5S 0.6125 0.736842
18 7P9 0.608108 0.857143
19 CD4 0.602564 0.82
20 PEV 0.594937 0.694915
21 8PE 0.594937 0.694915
22 PEH 0.594937 0.694915
23 PTY 0.594937 0.694915
24 PEF 0.594937 0.694915
25 PC7 0.592593 0.645161
26 6PL 0.592593 0.645161
27 PLD 0.592593 0.645161
28 HGP 0.592593 0.645161
29 LIO 0.592593 0.645161
30 HGX 0.592593 0.645161
31 PD7 0.589041 0.857143
32 PGT 0.5875 0.823529
33 9PE 0.5875 0.694915
34 PEE 0.5875 0.683333
35 LHG 0.5875 0.823529
36 PX2 0.586667 0.8
37 XP5 0.567901 0.645161
38 PIE 0.549451 0.901961
39 M7U 0.548781 0.857143
40 CN3 0.546512 0.82
41 PSF 0.54321 0.736842
42 44E 0.540541 0.857143
43 LOP 0.534091 0.683333
44 L9Q 0.534091 0.683333
45 PCW 0.533333 0.634921
46 PGW 0.52809 0.807692
47 CN6 0.523256 0.82
48 DR9 0.522222 0.807692
49 PGV 0.522222 0.807692
50 PCK 0.521739 0.615385
51 44G 0.518519 0.823529
52 CDL 0.518072 0.745098
53 P6L 0.516484 0.807692
54 PGK 0.516484 0.777778
55 DGG 0.516129 0.846154
56 OZ2 0.51087 0.807692
57 PSC 0.510417 0.634921
58 ZPE 0.505495 0.683333
59 PEK 0.5 0.683333
60 PC1 0.494253 0.606557
61 MC3 0.494253 0.606557
62 PCF 0.494253 0.606557
63 GP7 0.489583 0.683333
64 3PE 0.488372 0.627119
65 AGA 0.482759 0.788462
66 4PT 0.477778 0.882353
67 PDK 0.475728 0.61194
68 3PI 0.465909 0.9
69 DGA 0.460526 0.6
70 DDR 0.460526 0.6
71 L2C 0.460526 0.6
72 DGD 0.454545 0.709091
73 1O2 0.444444 0.690909
74 3TF 0.44 0.690909
75 P3A 0.438776 0.773585
76 SQD 0.4375 0.71875
77 1L2 0.424528 0.690909
78 EPH 0.415094 0.683333
79 NKN 0.4125 0.82
80 IBS 0.405063 0.74
81 LP3 0.404494 0.650794
82 LPC 0.404494 0.650794
83 LAP 0.404494 0.650794
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CQK; Ligand: PIO; Similar sites found: 37
This union binding pocket(no: 1) in the query (biounit: 4cqk.bio4) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4INI AMP 0.00109 0.46711 None
2 1FAO 4IP 0.001133 0.45388 None
3 5FIT AP2 0.003578 0.4371 None
4 2I0D MUT 0.04089 0.42744 None
5 1OBD ATP 0.007572 0.42245 None
6 4MP8 NAD 0.03027 0.41949 None
7 5BV3 M7G 0.01219 0.4176 None
8 1O44 852 0.03479 0.41639 None
9 1ST0 GTG 0.02898 0.41528 None
10 3EM0 CHD 0.04438 0.41438 None
11 2YK7 CSF 0.01697 0.41306 None
12 1IXE COA 0.02024 0.40989 None
13 4DQL FAD 0.02751 0.40908 None
14 1GS5 NLG 0.03964 0.40858 None
15 4IPH 1FJ 0.02821 0.40656 None
16 1FDQ HXA 0.0347 0.40618 None
17 3L02 CP 0.02393 0.40514 None
18 5XQL C2E 0.00008736 0.40464 None
19 1UNQ 4IP 0.009795 0.40454 None
20 3OZV ECN 0.02543 0.43227 4.25532
21 3OZV FAD 0.02376 0.43066 4.25532
22 5AVF TAU 0.0133 0.4051 4.25532
23 5GXU FAD 0.03386 0.4069 8.51064
24 2Q4H AMP 0.01971 0.41819 10.6383
25 1ZAP A70 0.02966 0.41274 10.6383
26 5I2E 67D 0.008823 0.45629 12.766
27 1FHX 4IP 0.001535 0.45309 12.766
28 1N0U SO1 0.00354 0.44799 12.766
29 1P9B HDA 0.001432 0.44699 12.766
30 1IF7 SBR 0.03788 0.43989 12.766
31 5TO8 7FM 0.01828 0.43157 12.766
32 1FHW I5P 0.003886 0.42534 12.766
33 2PTR 2SA 0.01542 0.42441 12.766
34 4ANW O92 0.01566 0.42844 14.8936
35 5BO9 SIA GAL NGS 0.01604 0.42951 19.1489
36 4JGP PYR 0.004227 0.42444 19.1489
37 1QF5 GDP 0.02059 0.43859 29.7872
Pocket No.: 2; Query (leader) PDB : 4CQK; Ligand: PIO; 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: 4cqk.bio4) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4CQK; Ligand: PIO; Similar sites found: 19
This union binding pocket(no: 3) in the query (biounit: 4cqk.bio6) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YQC GLV 0.004407 0.41993 None
2 5A89 FMN 0.04392 0.41355 None
3 5A89 ADP 0.04392 0.41355 None
4 2CWH PYC 0.03953 0.40959 None
5 2CWH NDP 0.03281 0.40959 None
6 2X4Z X4Z 0.03931 0.40855 None
7 4NG2 OHN 0.02341 0.40853 None
8 3ZW2 GLA NAG GAL FUC 0.01952 0.40507 None
9 4WNB 4BN 0.02636 0.40024 None
10 3NRR D16 0.04544 0.41621 4.25532
11 4TXI FAD 0.0418 0.40764 4.25532
12 4OPC PGT 0.03996 0.44637 6.38298
13 1PN4 HDC 0.03006 0.40945 6.38298
14 1OW3 GDP 0.02428 0.40158 8.51064
15 2PT9 2MH 0.02797 0.4182 14.8936
16 1U29 I3P 0.01318 0.40129 14.8936
17 5ECP MET 0.0402 0.41193 21.2766
18 5ECP JAA 0.0402 0.41193 21.2766
19 5ECP ATP 0.04169 0.41193 21.2766
Pocket No.: 4; Query (leader) PDB : 4CQK; Ligand: PIO; 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: 4cqk.bio6) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4CQK; Ligand: PIO; Similar sites found: 30
This union binding pocket(no: 5) in the query (biounit: 4cqk.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2TPS TPS 0.002292 0.46913 None
2 2CYE COA 0.004754 0.44714 None
3 4DQL NAP 0.03743 0.41792 None
4 1ZPT FAD 0.03786 0.41524 None
5 3EKK GS2 0.03616 0.41497 None
6 1WUR 8DG 0.02388 0.41026 None
7 3WE0 FAD 0.04999 0.40925 None
8 3ZW2 NAG GAL FUC 0.01282 0.40573 None
9 5H5J FAD 0.02207 0.40567 None
10 5DQ8 FLF 0.03958 0.40512 None
11 2ZQO NGA 0.01071 0.40505 None
12 2GKS ADP 0.03056 0.4042 None
13 2PYW ADP 0.02895 0.40343 None
14 2V1O COA 0.02988 0.40219 None
15 1VPM COA 0.03457 0.40095 None
16 2FKF G16 0.009462 0.42019 4.25532
17 4G1V FAD 0.03213 0.40749 4.25532
18 5MW4 5JU 0.03992 0.41473 6.38298
19 4AGQ P96 0.02329 0.40924 6.38298
20 1R5L VIV 0.04147 0.40006 8.51064
21 1FND FAD 0.04929 0.40478 10.6383
22 1FND A2P 0.04929 0.40478 10.6383
23 1GAW FAD 0.02176 0.40363 10.6383
24 5TT5 NAD 0.03276 0.40152 10.6383
25 5BVE 4VG 0.03331 0.42466 12.766
26 2I7C AAT 0.0445 0.40802 14.8936
27 5FI4 5XV 0.03128 0.4016 17.0213
28 1CSI OAA 0.03592 0.41773 19.1489
29 4G31 0WH 0.0365 0.40732 19.1489
30 1QF5 RPL 0.02632 0.45957 29.7872
Pocket No.: 6; Query (leader) PDB : 4CQK; Ligand: PIO; 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: 4cqk.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4CQK; Ligand: PIO; Similar sites found: 12
This union binding pocket(no: 7) in the query (biounit: 4cqk.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3T7V SAM 0.02889 0.40609 None
2 3B9A NAG NAG NAG NAG NAG NAG 0.04853 0.40199 None
3 3GRU AMP 0.03375 0.40153 None
4 4CNE SAH 0.03132 0.40063 None
5 4LH7 1X8 0.005963 0.40605 4.25532
6 4IEN COA 0.03129 0.40034 4.25532
7 1IWE IMP 0.04563 0.44121 6.38298
8 4OPC FDA 0.04735 0.44097 6.38298
9 1A59 COA 0.02711 0.40202 6.38298
10 4O4K 2PK 0.03979 0.4012 12.766
11 3K87 FAD 0.04219 0.40615 14.8936
12 2FNU PMP UD1 0.04383 0.40291 19.1489
Pocket No.: 8; Query (leader) PDB : 4CQK; Ligand: PIO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4cqk.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4CQK; Ligand: PIO; Similar sites found: 13
This union binding pocket(no: 9) in the query (biounit: 4cqk.bio7) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1EK6 UPG 0.04997 0.42182 None
2 4LWA Q13 0.03956 0.41413 None
3 5MUA GAL 0.01509 0.4011 None
4 4GAH 0ET 0.0307 0.40529 4.25532
5 1LO8 4CA 0.0388 0.40516 4.25532
6 4WVO 3UZ 0.03362 0.40712 8.51064
7 4K49 HFQ 0.03177 0.41526 10.6383
8 1EHI ADP 0.0169 0.41252 10.6383
9 2R2L FPP 0.04673 0.4067 14.8936
10 2R2L PB9 0.04965 0.40445 14.8936
11 1ECC PCP 0.02307 0.4108 17.0213
12 3G5N PB2 0.04384 0.42909 19.1489
13 3AKK ADP 0.0234 0.40691 19.1489
Pocket No.: 10; Query (leader) PDB : 4CQK; Ligand: PIO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4cqk.bio7) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4CQK; Ligand: PIO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4cqk.bio5) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4CQK; Ligand: PIO; Similar sites found: 6
This union binding pocket(no: 12) in the query (biounit: 4cqk.bio5) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1V9N NDP 0.02897 0.41629 None
2 4WOE ADP 0.03017 0.40616 None
3 2RDT 2RD 0.04755 0.40313 None
4 2GZ3 NAP 0.03239 0.42516 4.25532
5 2A92 NAI 0.04124 0.40588 8.51064
6 1NN5 ANP 0.03508 0.41252 14.8936
Pocket No.: 13; Query (leader) PDB : 4CQK; Ligand: PIO; Similar sites found: 1
This union binding pocket(no: 13) in the query (biounit: 4cqk.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B1F NAD 0.03458 0.40152 14.8936
Pocket No.: 14; Query (leader) PDB : 4CQK; Ligand: PIO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 4cqk.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback