Receptor
PDB id Resolution Class Description Source Keywords
4NYT 2.25 Å NON-ENZYME: BINDING L-FICOLIN COMPLEXED TO PHOSPHOCHOLINE HOMO SAPIENS SOLUBLE INNATE IMMUNE RECOGNITION EXTRACELLULAR IMMUNE SYS
Ref.: HUMAN L-FICOLIN RECOGNIZES PHOSPHOCHOLINE MOIETIES PNEUMOCOCCAL TEICHOIC ACID J.IMMUNOL. V. 193 5699 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG FUC MAN C:302;
Invalid;
none;
submit data n/a n/a n/a n/a
CA C:306;
A:304;
A:305;
B:301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
NAG A:302;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
PC A:303;
Valid;
none;
Kd = 3.7 mM
184.151 C5 H15 N O4 P C[N+]...
PO4 C:307;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
ACT C:301;
A:301;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NYT 2.25 Å NON-ENZYME: BINDING L-FICOLIN COMPLEXED TO PHOSPHOCHOLINE HOMO SAPIENS SOLUBLE INNATE IMMUNE RECOGNITION EXTRACELLULAR IMMUNE SYS
Ref.: HUMAN L-FICOLIN RECOGNIZES PHOSPHOCHOLINE MOIETIES PNEUMOCOCCAL TEICHOIC ACID J.IMMUNOL. V. 193 5699 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 2J0Y - BGC C6 H12 O6 C([C@@H]1[....
2 2J1G - SC2 C5 H9 N O3 S CC(=O)N[C@....
3 4R9J - 3LJ C6 H13 N O8 S C([C@@H]1[....
4 4NYT Kd = 3.7 mM PC C5 H15 N O4 P C[N+](C)(C....
5 2J3U - GLA C6 H12 O6 C([C@@H]1[....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 2J0Y - BGC C6 H12 O6 C([C@@H]1[....
2 2J1G - SC2 C5 H9 N O3 S CC(=O)N[C@....
3 4R9J - 3LJ C6 H13 N O8 S C([C@@H]1[....
4 4NYT Kd = 3.7 mM PC C5 H15 N O4 P C[N+](C)(C....
5 2J3U - GLA C6 H12 O6 C([C@@H]1[....
6 2JHI - A2G C8 H15 N O6 CC(=O)N[C@....
7 2JHL - SLB C11 H19 N O9 CC(=O)N[C@....
8 2JHK - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4M7F - BM3 C8 H15 N O6 CC(=O)N[C@....
2 2J0Y - BGC C6 H12 O6 C([C@@H]1[....
3 2J1G - SC2 C5 H9 N O3 S CC(=O)N[C@....
4 4R9J - 3LJ C6 H13 N O8 S C([C@@H]1[....
5 4NYT Kd = 3.7 mM PC C5 H15 N O4 P C[N+](C)(C....
6 2J3U - GLA C6 H12 O6 C([C@@H]1[....
7 2J60 - ABE C6 H12 O4 C[C@@H]1[C....
8 2J5Z - GAL C6 H12 O6 C([C@@H]1[....
9 1JC9 - NAG C8 H15 N O6 CC(=O)N[C@....
10 2JHI - A2G C8 H15 N O6 CC(=O)N[C@....
11 2JHL - SLB C11 H19 N O9 CC(=O)N[C@....
12 2JHK - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PC; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PC 1 1
2 OPE 0.518519 0.680851
3 CH5 0.45 0.84
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NYT; Ligand: PC; Similar sites found: 72
This union binding pocket(no: 1) in the query (biounit: 4nyt.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2P4T NAP 0.0004245 0.49239 None
2 1U7T TDT 0.03437 0.40265 1.84332
3 4NTO 1PW 0.00213 0.42883 1.93237
4 1AOE NDP 0.01503 0.40829 2.08333
5 1AOE GW3 0.01503 0.40829 2.08333
6 3S7O LBV 0.02184 0.41771 2.30415
7 3FV1 DYH 0.005662 0.41181 2.30415
8 3CB0 FMN 0.007685 0.42424 2.31214
9 1GZF NAD 0.0004114 0.45785 2.36967
10 1GZF ADP 0.000846 0.41419 2.36967
11 5H86 BCO 0.001277 0.45552 2.38095
12 1KZL CRM 0.0006618 0.44706 2.40385
13 1KUV CA5 0.0003597 0.51705 2.41546
14 1NUS APC 0.01216 0.45055 2.76498
15 1NUS NMN 0.01371 0.45055 2.76498
16 4CYI ATP 0.007711 0.40722 2.76498
17 2Y4O DLL 0.03996 0.40636 2.76498
18 1K4M NAD 0.002061 0.49724 2.8169
19 3BMN NAP 0.003088 0.43105 3.22581
20 1ORR NAD 0.01546 0.43021 3.22581
21 3JQ8 NAP 0.003987 0.41808 3.22581
22 4CM9 NAP 0.005755 0.41305 3.22581
23 5JDC NAP 0.004313 0.41268 3.22581
24 4CME NAP 0.005309 0.4126 3.22581
25 3JQ9 NAP 0.004658 0.41168 3.22581
26 1KQN NAD 0.004471 0.41021 3.22581
27 5K6A NAP 0.005273 0.40978 3.22581
28 4CLR NAP 0.00484 0.40861 3.22581
29 4CM8 NAP 0.005391 0.40739 3.22581
30 3BMO NAP 0.005278 0.40672 3.22581
31 5BYZ 4WE 0.02709 0.40618 3.22581
32 3RSC TYD 0.01824 0.40155 3.22581
33 4CLO NAP 0.005221 0.40124 3.22581
34 4N65 AQN 0.01401 0.40744 3.30189
35 4G6I RS3 0.02327 0.4238 3.33333
36 5X40 ACP 0.004767 0.44825 3.68664
37 1M13 HYF 0.03133 0.41795 3.68664
38 2DX7 CIT 0.006324 0.41397 3.68664
39 5AA4 6X4 0.00886 0.405 3.68664
40 3O0Q GDP 0.01996 0.46011 4.14747
41 3O0Q ADN 0.01996 0.46011 4.14747
42 3O0Q TTP 0.01957 0.46011 4.14747
43 5X8G S0N 0.002787 0.43624 4.14747
44 5MZN ADP 0.01728 0.41754 4.14747
45 1IMB LIP 0.006946 0.40551 4.14747
46 1OJZ NAD 0.003843 0.40042 4.24528
47 5W8E SXZ 0.00123 0.49235 4.60829
48 3P2E SAH 0.001723 0.44761 4.60829
49 3V1U HXC 0.001944 0.4009 4.60829
50 4WHZ 3NL 0.03834 0.42548 5.06912
51 5BW4 SAM 0.005822 0.42283 5.06912
52 3RLF ANP 0.005199 0.44336 5.52995
53 2QTR NXX 0.0128 0.41182 5.82011
54 4LAE NAP 0.007511 0.45224 5.98802
55 4LAE 1VM 0.007511 0.45224 5.98802
56 1I36 NAP 0.002706 0.48649 5.99078
57 3W6C NAG NAG 0.001164 0.4712 6.01093
58 1QSR ACO 0.001895 0.41809 6.17284
59 5JPH COA 0.0005357 0.44725 6.25
60 2H29 DND 0.006754 0.42237 6.34921
61 3H4V NAP 0.009064 0.41265 6.45161
62 2A9K NAD 0.000709 0.44992 6.95187
63 3Q8G PEE 0.04661 0.40699 7.8341
64 4XSH NAI 0.001496 0.46702 8.93855
65 2AGD UDH 0.02397 0.40361 9.21659
66 4OE4 NAD 0.004774 0.46051 9.67742
67 3FVQ ATP 0.01012 0.41368 10.5991
68 2XBN PMP 0.02343 0.40984 10.5991
69 4O12 2QG 0.02571 0.43011 12.9032
70 2D7I UDP 0.001453 0.44533 14.7465
71 3DHV DAL AMP 0.02971 0.41369 14.7465
72 5LLT DND 0.02185 0.40764 16.4319
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