Receptor
PDB id Resolution Class Description Source Keywords
4YT4 2.2 Å EC: 1.-.-.- IRON GUANYLYLPYRIDINOL (FEGP) COFACTOR-RECONSTITUTED HMDII F METHANOCALDOCOCCUS JANNASCHII METHANOCALDOCOCCUS JANNASCHII ROSSMANN-LIKE FOLD [FE]-HYDROGENASE ANALOG OXIDOREDUCTASEBINDING PROTEIN
Ref.: TOWARDS A FUNCTIONAL IDENTIFICATION OF CATALYTICALL INACTIVE [FE]-HYDROGENASE PARALOGS. FEBS J. V. 282 3412 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE9 A:401;
Valid;
Atoms found LESS than expected: % Diff = 0.023;
submit data
686.323 C21 H23 Fe N6 O13 P S CC1=C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YT4 2.2 Å EC: 1.-.-.- IRON GUANYLYLPYRIDINOL (FEGP) COFACTOR-RECONSTITUTED HMDII F METHANOCALDOCOCCUS JANNASCHII METHANOCALDOCOCCUS JANNASCHII ROSSMANN-LIKE FOLD [FE]-HYDROGENASE ANALOG OXIDOREDUCTASEBINDING PROTEIN
Ref.: TOWARDS A FUNCTIONAL IDENTIFICATION OF CATALYTICALL INACTIVE [FE]-HYDROGENASE PARALOGS. FEBS J. V. 282 3412 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 4YT4 - FE9 C21 H23 Fe N6 O13 P S CC1=C2CC(=....
2 6HUX - E4M C31 H44 N6 O16 P C[C@H]1[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 4YT4 - FE9 C21 H23 Fe N6 O13 P S CC1=C2CC(=....
2 6HUX - E4M C31 H44 N6 O16 P C[C@H]1[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 6HUZ - GUE C20 H22 N7 O6 c1cc(ccc1C....
2 4YT4 - FE9 C21 H23 Fe N6 O13 P S CC1=C2CC(=....
3 6HUX - E4M C31 H44 N6 O16 P C[C@H]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FE9; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 FE9 1 1
2 YGP 0.595041 0.860215
3 GP3 0.575221 0.778947
4 I2C FE2 CMO CMO 0.573529 0.935484
5 GDP 0.570175 0.776596
6 GNH 0.565217 0.787234
7 GTP 0.555556 0.776596
8 GMV 0.555556 0.778947
9 G 0.553571 0.784946
10 5GP 0.553571 0.784946
11 G1R 0.550847 0.768421
12 GCP 0.550847 0.760417
13 GNP 0.546219 0.778947
14 GSP 0.546219 0.8
15 9GM 0.546219 0.778947
16 GPG 0.544715 0.770833
17 ZGP 0.537313 0.833333
18 G2R 0.536585 0.752577
19 GP2 0.529915 0.752577
20 FEG 0.529851 0.804124
21 Y9Z 0.527559 0.767677
22 GKE 0.527559 0.770833
23 GDD 0.527559 0.770833
24 GDC 0.527559 0.770833
25 GAV 0.52459 0.808511
26 GFB 0.523438 0.789474
27 GDR 0.523438 0.789474
28 JB2 0.523077 0.789474
29 G3A 0.51938 0.778947
30 GPD 0.519084 0.802083
31 ALF 5GP 0.516667 0.755102
32 G5P 0.515385 0.778947
33 GDP BEF 0.512397 0.787234
34 GTG 0.511628 0.791667
35 G2P 0.508197 0.752577
36 6CK 0.507692 0.755102
37 GKD 0.5 0.770833
38 U2G 0.49635 0.791667
39 GDX 0.496241 0.778947
40 GTP MG 0.495935 0.784946
41 CG2 0.489209 0.791667
42 JB3 0.489051 0.8
43 NGD 0.485507 0.789474
44 GDP AF3 0.480315 0.755102
45 GDP ALF 0.480315 0.755102
46 TPG 0.47619 0.792079
47 PGD 0.472603 0.840426
48 2MD 0.464789 0.852632
49 KB7 0.463415 0.686869
50 GDP 7MG 0.459259 0.789474
51 GMP 0.455357 0.684211
52 CAG 0.455172 0.77
53 MGD 0.455172 0.852632
54 MD1 0.452703 0.833333
55 G4M 0.44586 0.752475
56 KBD 0.439394 0.686869
57 G3D 0.4375 0.765957
58 G4P 0.430769 0.765957
59 0O2 0.428571 0.765957
60 DBG 0.427632 0.78125
61 3GP 0.421488 0.755319
62 GPC 0.416107 0.767677
63 KBJ 0.416058 0.683168
64 AKW 0.413793 0.8125
65 G1G 0.410596 0.802083
66 PGD O 0.406452 0.85567
67 GH3 0.401515 0.757895
68 G1R G1R 0.4 0.762887
Similar Ligands (3D)
Ligand no: 1; Ligand: FE9; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YT4; Ligand: FE9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4yt4.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4YT4; Ligand: FE9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4yt4.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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