Receptor
PDB id Resolution Class Description Source Keywords
3ZJQ 1.9 Å NON-ENZYME: TRANSPORT M.ACETIVORANS PROTOGLOBIN IN COMPLEX WITH NICOTINAMIDE METHANOSARCINA ACETIVORANS IRON-BINDING PROTEIN
Ref.: STRUCTURE AND HAEM-DISTAL SITE PLASTICITY IN METHAN ACETIVORANS PROTOGLOBIN. PLOS ONE V. 8 66144 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:200;
B:200;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
NCA B:300;
A:300;
Valid;
Valid;
none;
none;
submit data
122.125 C6 H6 N2 O c1cc(...
GOL A:1196;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZJQ 1.9 Å NON-ENZYME: TRANSPORT M.ACETIVORANS PROTOGLOBIN IN COMPLEX WITH NICOTINAMIDE METHANOSARCINA ACETIVORANS IRON-BINDING PROTEIN
Ref.: STRUCTURE AND HAEM-DISTAL SITE PLASTICITY IN METHAN ACETIVORANS PROTOGLOBIN. PLOS ONE V. 8 66144 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 3ZJQ - NCA C6 H6 N2 O c1cc(cnc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 3ZJQ - NCA C6 H6 N2 O c1cc(cnc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 3ZJQ - NCA C6 H6 N2 O c1cc(cnc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NCA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 NCA 1 1
2 UNU 0.433333 0.666667
3 0ON 0.428571 0.769231
4 3AB 0.411765 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZJQ; Ligand: NCA; Similar sites found: 65
This union binding pocket(no: 1) in the query (biounit: 3zjq.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3VVY ET 0.02283 0.40523 None
2 5NKB 8ZT 0.04574 0.40263 None
3 1Y0G 8PP 0.02599 0.40744 1.57068
4 1X8D RNS 0.005835 0.42428 1.92308
5 3NFZ 3NF 0.004456 0.40862 2.05128
6 2F7A BEZ 0.004331 0.42182 2.5641
7 4A69 I0P 0.008522 0.42048 2.5641
8 4DJA DLZ 0.03585 0.40645 2.5641
9 4DJA FAD 0.03585 0.40645 2.5641
10 3JRS A8S 0.01786 0.40018 2.5641
11 2NYR SVR 0.01766 0.42631 3.07692
12 1Q0R AKT 0.008628 0.42555 3.07692
13 4OMJ 2TX 0.02419 0.41777 3.07692
14 4AT0 FAD 0.03626 0.41178 3.07692
15 1KYQ NAD 0.03015 0.4047 3.07692
16 2AQJ FAD 0.04474 0.40364 3.07692
17 2AQJ TRP 0.04379 0.40364 3.07692
18 1OLM VTQ 0.02318 0.40323 3.07692
19 3W54 RNB 0.02408 0.40245 3.07692
20 5TIV A3P 0.003983 0.47119 3.58974
21 4V24 GYR 0.01755 0.41126 3.58974
22 3ZS7 ATP 0.01489 0.40691 3.58974
23 4PXQ UAP SGN IDS SGN IDS SGN 0.02393 0.40038 4.10256
24 5CHR 4NC 0.01111 0.43103 4.37956
25 3P5P A3C 0.01469 0.42701 4.61538
26 1ZDU P3A 0.02785 0.42228 4.61538
27 4M8E 29V 0.008847 0.4181 4.61538
28 4IS0 GDS 0.01176 0.41613 4.61538
29 5L92 C0R 0.03111 0.40868 4.61538
30 1HG4 LPP 0.01865 0.40463 4.6595
31 3E8T UQ8 0.008352 0.43781 5.12821
32 1XMY ROL 0.01269 0.40409 5.12821
33 1M2K APR 0.03809 0.40154 5.12821
34 2RHO GSP 0.0288 0.40783 5.53846
35 1TPY SAH 0.01868 0.42348 5.64103
36 5O4J PJL 0.01362 0.41096 5.64103
37 3F5O UOC COA 0.03151 0.40622 6.08108
38 1FM9 9CR 0.007263 0.40771 6.15385
39 3RLB VIB 0.007561 0.41254 6.25
40 2QJY SMA 0.02595 0.41143 6.41711
41 1Q11 TYE 0.002729 0.42781 6.66667
42 1KPH SAH 0.01942 0.42237 6.66667
43 3VU2 CEX 0.004388 0.41884 6.66667
44 1KPG SAH 0.02338 0.41635 6.66667
45 3PVT 3HC 0.04489 0.41594 6.66667
46 5APJ 76E 0.03167 0.41155 6.66667
47 3A06 NDP 0.03001 0.40659 6.66667
48 5LGA 6VH 0.04756 0.40321 6.66667
49 3GDN FAD 0.02842 0.41606 7.17949
50 5NTW 98N 0.0336 0.40143 7.17949
51 3S0E EOL 0.009979 0.427 7.56302
52 2E4G TRP 0.007383 0.40198 7.69231
53 5ENQ 5QE 0.01726 0.41589 8.20513
54 3NHT U46 0.02112 0.40831 8.20513
55 1XVB BHL 0.04271 0.4003 8.20513
56 2CHG ANP 0.007126 0.43154 8.71795
57 4IAE 1DX 0.01179 0.43573 10.582
58 2NPA MMB 0.03473 0.40465 10.7692
59 4OIV XX9 0.04193 0.41109 11.2821
60 2BEK ATP 0.03047 0.40841 12.8205
61 3GQT UFO 0.007696 0.42757 15.8974
62 2IBZ SMA 0.02888 0.40736 17.3228
63 2DYR PGV 0.04192 0.41626 19.1489
64 3CX5 SMA 0.02778 0.40944 21.4286
65 3CXH SMA 0.03247 0.40469 21.4286
Pocket No.: 2; Query (leader) PDB : 3ZJQ; Ligand: NCA; 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: 3zjq.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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