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Receptor
PDB id Resolution Class Description Source Keywords
2YAJ 1.81 Å EC: 4.1.1.83 CRYSTAL STRUCTURE OF GLYCYL RADICAL ENZYME WITH BOUND SUBSTR CLOSTRIDIUM SCATOLOGENES LYASE RADICAL CHEMISTRY METALLOENZYME IRON-SULFUR CENTER
Ref.: STRUCTURAL BASIS FOR A KOLBE-TYPE DECARBOXYLATION C BY A GLYCYL RADICAL ENZYME. J.AM.CHEM.SOC. V. 133 14666 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4HP A:1898;
C:1898;
Valid;
Valid;
none;
none;
submit data
152.147 C8 H8 O3 c1cc(...
SF4 B:87;
B:88;
D:87;
D:88;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YAJ 1.81 Å EC: 4.1.1.83 CRYSTAL STRUCTURE OF GLYCYL RADICAL ENZYME WITH BOUND SUBSTR CLOSTRIDIUM SCATOLOGENES LYASE RADICAL CHEMISTRY METALLOENZYME IRON-SULFUR CENTER
Ref.: STRUCTURAL BASIS FOR A KOLBE-TYPE DECARBOXYLATION C BY A GLYCYL RADICAL ENZYME. J.AM.CHEM.SOC. V. 133 14666 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2YAJ - 4HP C8 H8 O3 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2YAJ - 4HP C8 H8 O3 c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2YAJ - 4HP C8 H8 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4HP; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 4HP 1 1
2 ENO 0.625 0.782609
3 HPP 0.545455 0.904762
4 PAC 0.5 0.684211
5 YI6 0.473684 0.75
6 34H 0.459459 0.826087
7 DTY 0.447368 0.642857
8 TYR 0.447368 0.642857
9 DHY 0.432432 0.76
10 IO2 0.422222 0.75
11 3HP 0.421053 0.95
12 3C4 0.410256 0.76
13 PHB 0.40625 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YAJ; Ligand: 4HP; Similar sites found with APoc: 102
This union binding pocket(no: 1) in the query (biounit: 2yaj.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3HSS MLA 2.32558
2 2OZ5 7XY 2.36486
3 1C1X NAD 2.53521
4 2BR6 HSL 2.77778
5 3MMH SME 2.99401
6 1DR1 NAP 3.1746
7 1DR1 HBI 3.1746
8 5TWJ SAM 3.48837
9 5W10 CMP 3.48837
10 1VLH PNS 4.04624
11 1UJP CIT 4.05904
12 1JG3 ADN 4.25532
13 4H6Q TFB 4.48718
14 5E9G GLV 4.65116
15 6IS0 M7G 4.65116
16 1H2B NAJ 4.65116
17 2E5V FAD 4.65116
18 4XDA RIB 4.65116
19 3WD1 ST7 4.65116
20 5JIB OIA 4.65116
21 3T3Z 9PL 4.65116
22 1P4A PCP 4.91228
23 1GT4 UNA 5.03145
24 3FYS PLM 5.07937
25 4RYV ZEA 5.16129
26 4BNU 9KQ 5.57621
27 5KXE 6Y2 5.76132
28 2TOH HBI 5.81395
29 1IGW PYR 5.81395
30 3WCS MAN NAG 5.81395
31 1KOL NAD 5.81395
32 3H78 BE2 5.81395
33 4RQL SNE 5.88235
34 1RKD ADP 6.14887
35 1RKD RIB 6.14887
36 3RG9 WRA 6.25
37 1J3I WRA 6.97674
38 2WET FAD 6.97674
39 4FG8 ATP 6.97674
40 3Q9T FAY 6.97674
41 5NXX 3Q7 6.97674
42 3G6M CFF 6.97674
43 3X27 TRP 6.97674
44 1NNU NAD 6.97674
45 1NNU TCT 6.97674
46 1R37 NAD 7.4928
47 2CKM AA7 7.73481
48 4W6Z 8ID 7.78098
49 3EEL 53T 8.13953
50 4GNC ASO 8.13953
51 3RI1 3RH 8.13953
52 3WCZ CIT 8.13953
53 1KOJ PAN 8.13953
54 6GG9 FMN 8.13953
55 4R6W PC 8.13953
56 4R6W SAH 8.13953
57 4V1F BQ1 8.13953
58 4LOC OXM 8.13953
59 2O2C G6Q 8.13953
60 2HZY DHJ 8.13953
61 4NKW PLO 8.13953
62 4K7O EKZ 8.33333
63 4GID 0GH 8.76289
64 1Q9I FAD 9.30233
65 1Q9I TEO 9.30233
66 3WQV GCS GCS GCS GCS GCS 9.30233
67 2G50 PYR 9.30233
68 2IHT TPP 9.30233
69 1AOE NDP 9.30233
70 1AOE GW3 9.30233
71 2F5Z FAD 9.30233
72 1XXR MAN 9.31677
73 3AB1 FAD 9.72222
74 1VBO MAN 10.0671
75 3HPY MCT 10.4651
76 4GKV NAD 10.4651
77 2VBF TPP 10.4651
78 3T6E UQ9 10.4651
79 4J56 FAD 10.4651
80 2FZH DH1 10.6796
81 6F3M NAD 11.6279
82 1S9A BEZ 11.6279
83 1CZA G6P 11.6279
84 1RSG FAD 11.6279
85 3KJS DQ1 12.7907
86 5V7I 8Z1 12.7907
87 1LOX RS7 12.7907
88 4WN5 MVC 13.0435
89 2X34 UQ8 13.9535
90 2CXS F6P 13.9535
91 1T3Q MCN 15.1163
92 3RM4 3RM 15.1163
93 5GSN FAD 16.2791
94 4C5N PXL 17.7536
95 4C5N ACP 17.7536
96 1EI6 PPF 18.6047
97 5LWY OLB 18.6916
98 2GAG FOA 21.2121
99 1FFU CDP 22.093
100 1H16 PYR 28.9855
101 5FAW CHT 38.0368
102 5A0U CHT 43.522
Pocket No.: 2; Query (leader) PDB : 2YAJ; Ligand: 4HP; Similar sites found with APoc: 35
This union binding pocket(no: 2) in the query (biounit: 2yaj.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3NUG NAD 3.23887
2 4A91 GLU 3.48837
3 1QY1 PRZ 4.02299
4 6C4A PYR 4.65116
5 6EJ2 B7E 4.65116
6 1HZP DAO 4.65116
7 2E40 LGC 4.65116
8 4XDA ADP 4.65116
9 2NVA PL2 5.10753
10 1YQC GLV 5.29412
11 2Q1W NAD 5.81395
12 5MZY 8EZ 5.81395
13 3PA8 621 6.29921
14 1LLU NAD 6.43275
15 1YAA MAE 6.79612
16 1J3I NDP 6.97674
17 4Y3O OGA 6.97674
18 2V58 LZJ 6.97674
19 2A2C NG1 8.13953
20 2A2C ADP 8.13953
21 3G3N TC8 8.13953
22 1DMH MCT 8.13953
23 4HA6 FAD 8.13953
24 1VJ7 GPX 9.30233
25 6F97 FAD 9.30233
26 4FC7 COA 9.30233
27 4FC7 NAP 9.30233
28 5T9C G3P 9.70149
29 5JSP DQY 9.95025
30 3GM5 CIT 10.4651
31 1DZK PRZ 10.4651
32 3LAD FAD 11.6279
33 2OG7 SIN 12.7907
34 2GC0 PAN 18.6047
35 2GAG FAD 21.2121
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