Receptor
PDB id Resolution Class Description Source Keywords
4X8D 1.98 Å EC: 7.-.-.- ERGOTHIONEINE-BIOSYNTHETIC SULFOXIDE SYNTHASE EGTB IN COMPLE N-DIMETHYL-HISTIDINE AND GAMMA-GLUTAMYL-CYSTEINE MYCOBACTERIUM THERMORESISTIBILE ATCC 1ORGANISM_TAXID: 1078020 SULFOXIDE SYNTHASE ERGOTHIONEINE BIOSYNTHESIS C-LECTIN DIHEME FE(II) ENZYME OXIDOREDUCTASE
Ref.: STRUCTURE OF THE SULFOXIDE SYNTHASE EGTB FROM THE ERGOTHIONEINE BIOSYNTHETIC PATHWAY. ANGEW.CHEM.INT.ED.ENGL. V. 54 2821 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:510;
A:512;
A:516;
A:513;
B:509;
B:508;
A:514;
A:510;
A:511;
B:506;
B:507;
A:515;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
MG A:506;
B:505;
B:504;
A:507;
A:505;
A:509;
A:508;
Invalid;
Part of Protein;
Part of Protein;
Invalid;
Invalid;
Part of Protein;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
3GC B:501;
A:501;
Valid;
Valid;
none;
none;
submit data
250.272 C8 H14 N2 O5 S C(CC(...
MN B:503;
A:503;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
AVI A:502;
B:502;
Valid;
Valid;
none;
none;
submit data
183.208 C8 H13 N3 O2 CN(C)...
CA A:517;
B:511;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
GOL A:504;
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
4X8D 1.98 Å EC: 7.-.-.- ERGOTHIONEINE-BIOSYNTHETIC SULFOXIDE SYNTHASE EGTB IN COMPLE N-DIMETHYL-HISTIDINE AND GAMMA-GLUTAMYL-CYSTEINE MYCOBACTERIUM THERMORESISTIBILE ATCC 1ORGANISM_TAXID: 1078020 SULFOXIDE SYNTHASE ERGOTHIONEINE BIOSYNTHESIS C-LECTIN DIHEME FE(II) ENZYME OXIDOREDUCTASE
Ref.: STRUCTURE OF THE SULFOXIDE SYNTHASE EGTB FROM THE ERGOTHIONEINE BIOSYNTHETIC PATHWAY. ANGEW.CHEM.INT.ED.ENGL. V. 54 2821 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4X8E - AVJ C9 H16 N3 O2 C[N+](C)(C....
2 4X8D - 3GC C8 H14 N2 O5 S C(CC(=O)N[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 4X8E - AVJ C9 H16 N3 O2 C[N+](C)(C....
2 4X8D - 3GC C8 H14 N2 O5 S C(CC(=O)N[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4X8E - AVJ C9 H16 N3 O2 C[N+](C)(C....
2 4X8D - 3GC C8 H14 N2 O5 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3GC; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 3GC 1 1
2 GSH 0.645833 0.918919
3 HGS 0.62 0.85
4 HGA 0.512195 0.666667
5 MEQ 0.5 0.710526
6 GCG 0.484375 0.790698
7 GDS 0.482143 0.767442
8 GTS 0.482143 0.607143
9 GS8 0.482143 0.772727
10 GSF 0.473684 0.666667
11 GSM 0.473684 0.804878
12 KKA 0.470588 0.971429
13 AHE 0.465517 0.825
14 VB1 0.464286 0.871795
15 HCG 0.464286 0.894737
16 TS5 0.462687 0.809524
17 2G2 0.459016 0.62
18 HGD 0.457627 0.767442
19 W05 0.438596 0.894737
20 MHI 0.431034 0.789474
21 M8F 0.42623 0.809524
22 OCV 0.42623 0.804878
23 DGL 0.425 0.705882
24 GLU 0.425 0.705882
25 GGL 0.425 0.705882
26 DGN 0.425 0.794118
27 GLN 0.425 0.794118
28 ACV 0.423729 0.85
29 TGG 0.421875 0.825
30 HFV 0.419355 0.772727
31 ASV 0.416667 0.871795
32 CDH 0.416667 0.790698
33 BCV 0.416667 0.871795
34 SC2 0.414634 0.722222
35 HCS 0.410256 0.705882
36 DCY 0.405405 0.647059
37 CYS 0.405405 0.647059
38 ONL 0.404762 0.605263
Ligand no: 2; Ligand: AVI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AVI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4X8D; Ligand: AVI; Similar sites found: 70
This union binding pocket(no: 1) in the query (biounit: 4x8d.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BZL GCG 0.04566 0.41619 0.894855
2 3WCA FPS 0.02503 0.41151 1.64384
3 3I28 34N 0.04766 0.40709 1.78971
4 4QWT ACD 0.02825 0.40276 1.78971
5 3NDJ JHZ 0.04456 0.41244 1.92308
6 3NDJ SAH 0.04456 0.41244 1.92308
7 2C1X UDP 0.03029 0.41865 2.01342
8 5EY0 GTP 0.005654 0.43652 2.18978
9 2WPF WPF 0.02213 0.45439 2.23714
10 2WPF FAD 0.03521 0.43172 2.23714
11 5K52 OCD 0.008221 0.42085 2.26415
12 3UUA 0CZ 0.01324 0.4105 2.39044
13 1QPB TPP 0.04389 0.40246 2.68456
14 1YMT DR9 0.005445 0.43198 2.84553
15 4QJR PIZ 0.003057 0.44615 2.85714
16 1ZDT PEF 0.006264 0.42866 2.90456
17 1NP7 FAD 0.02544 0.40409 2.90828
18 3R9C ECL 0.009887 0.41624 3.11005
19 4PXQ UAP SGN IDS SGN IDS SGN 0.007027 0.44443 3.13199
20 1LOX RS7 0.007091 0.43307 3.13199
21 5V3Y 5V8 0.006204 0.41326 3.14685
22 4NSQ COA 0.00316 0.44178 3.15789
23 5K53 STE 0.01235 0.42117 3.43511
24 5HGZ ACO 0.01708 0.40902 3.7037
25 4OKZ 3E9 0.01015 0.40952 3.83562
26 1YUC EPH 0.02497 0.40983 3.92157
27 3RDE OYP 0.02477 0.40569 4.02685
28 1ZDU P3A 0.01052 0.4285 4.08163
29 5T67 JHZ 0.04806 0.40342 4.08654
30 5K7K 6RJ 0.02296 0.40619 4.25056
31 5C9J STE 0.01829 0.40578 4.25056
32 5B4B LP5 0.02097 0.41574 4.43548
33 3W54 RNB 0.03344 0.4007 4.55927
34 3UYK 0CX 0.02457 0.40185 4.65116
35 5LGA 6VH 0.007279 0.43693 4.66667
36 1I0S NAP 0.01476 0.42352 4.73373
37 5X8Q 82R 0.0194 0.40354 5.03876
38 3NMV PYV 0.01656 0.40903 5.05618
39 3JRS A8S 0.01797 0.41362 5.28846
40 5A8E XTK 0.007282 0.43987 5.39683
41 3R1V AZB 0.03334 0.40886 5.51181
42 5N69 2OW 0.02089 0.40784 5.52764
43 1QSR ACO 0.02892 0.40581 5.55556
44 4ZOM 4Q3 0.01293 0.41223 5.77778
45 3KDJ A8S 0.01615 0.41536 6.01266
46 3L9R L9R 0.04786 0.40214 6.12245
47 3VRV YSD 0.01566 0.42201 6.27306
48 1YDK GTX 0.02888 0.41112 6.75676
49 5GIC DLC 0.007497 0.42751 6.8
50 1JR8 FAD 0.02888 0.40496 6.83761
51 2DSA HPX 0.01496 0.40738 6.89655
52 3PQB VGP 0.01848 0.41101 7.18563
53 1OQC FAD 0.0274 0.40673 7.2
54 4P6X HCY 0.02398 0.41348 7.45098
55 3KFC 61X 0.01807 0.42821 7.50988
56 3RLF MAL 0.008174 0.42014 7.60626
57 1GHE ACO 0.01693 0.40742 7.9096
58 1KQF MGD 0.039 0.40985 8.05369
59 4H6Q FAD 0.02266 0.40991 8.33333
60 4H6Q TFB 0.0262 0.40991 8.33333
61 5F1R 42O 0.02766 0.4118 8.43882
62 3GWN FAD 0.008114 0.43688 8.77193
63 3F5O UOC COA 0.02149 0.42528 8.78378
64 3FAL LO2 0.01064 0.42801 9.09091
65 2FP2 TSA 0.01479 0.42248 10.241
66 3FRQ ERY 0.0123 0.40226 12.8205
67 5MWE TCE 0.00505 0.40806 14.2857
68 3H0A D30 0.004071 0.46036 14.7059
69 4C2V YJA 0.02722 0.40654 22.7273
70 5C1M 4VO 0.01601 0.40837 29.6
Pocket No.: 2; Query (leader) PDB : 4X8D; Ligand: 3GC; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 4x8d.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QCP FAD 0.01904 0.40398 2.46085
2 5HCY 60D 0.04564 0.40092 4.53172
3 4NB5 2JT 0.00696 0.4152 8.18713
Pocket No.: 3; Query (leader) PDB : 4X8D; Ligand: 3GC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4x8d.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4X8D; Ligand: AVI; Similar sites found: 14
This union binding pocket(no: 4) in the query (biounit: 4x8d.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DLY 5D7 0.04948 0.41041 1.12782
2 3LN0 52B 0.04813 0.40208 1.566
3 4OMJ 2TX 0.0461 0.41051 1.79856
4 5AAV GW5 0.0473 0.40404 2.38095
5 3QCP FAD 0.01444 0.41699 2.46085
6 4YDD MGD 0.0358 0.41509 3.22581
7 4YDD MD1 0.0358 0.41509 3.22581
8 1N07 ADP 0.03639 0.40163 4.29448
9 3L0E G58 0.009856 0.43101 4.34783
10 2R40 20E 0.01913 0.40363 5.26316
11 4V24 GYR 0.03807 0.40038 7.00809
12 3NTD COA 0.03269 0.41635 7.60626
13 3ER9 3AT 0.02025 0.41138 11.6331
14 5TWO 7MV 0.03361 0.40259 14.7059
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