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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 293 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 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[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 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: 39
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 GS8 0.482143 0.772727
8 GDS 0.482143 0.767442
9 GTS 0.482143 0.607143
10 GSM 0.473684 0.804878
11 GSF 0.473684 0.666667
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 BWS 0.444444 0.794872
20 W05 0.438596 0.894737
21 MHI 0.431034 0.789474
22 M8F 0.42623 0.809524
23 OCV 0.42623 0.804878
24 DGL 0.425 0.705882
25 DGN 0.425 0.794118
26 GGL 0.425 0.705882
27 GLN 0.425 0.794118
28 GLU 0.425 0.705882
29 ACV 0.423729 0.85
30 TGG 0.421875 0.825
31 HFV 0.419355 0.772727
32 BCV 0.416667 0.871795
33 ASV 0.416667 0.871795
34 CDH 0.416667 0.790698
35 SC2 0.414634 0.722222
36 HCS 0.410256 0.705882
37 DCY 0.405405 0.647059
38 CYS 0.405405 0.647059
39 ONL 0.404762 0.605263
Ligand no: 2; Ligand: AVI; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AVI 1 1
2 AOZ 0.490566 0.673913
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4X8D; Ligand: AVI; Similar sites found with APoc: 113
This union binding pocket(no: 1) in the query (biounit: 4x8d.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1BZL GCG 0.894855
2 3LN0 52B 1.566
3 3O01 DXC 1.62338
4 3WCA FPS 1.64384
5 3ICS COA 1.78971
6 3ICT COA 1.78971
7 4QWT ACD 1.78971
8 3NDJ JHZ 1.92308
9 3NDJ SAH 1.92308
10 2C1X UDP 2.01342
11 5ZM0 FAD 2.01342
12 6BMS PLM 2.05279
13 3EE4 MYR 2.16718
14 5EY0 GTP 2.18978
15 2WPF WPF 2.23714
16 2WPF FAD 2.23714
17 5K52 OCD 2.26415
18 3UUA 0CZ 2.39044
19 2HJ3 FAD 2.4
20 3GFZ FMN 2.66344
21 5AAN XOC 2.6738
22 1QPB TPP 2.68456
23 4URL XAM 2.70936
24 1YMT DR9 2.84553
25 4QJR PIZ 2.85714
26 1ZDT PEF 2.90456
27 1NP7 FAD 2.90828
28 3R9C ECL 3.11005
29 4PXQ UAP SGN IDS SGN IDS SGN 3.13199
30 1LOX RS7 3.13199
31 5V3Y 5V8 3.14685
32 4NSQ COA 3.15789
33 2CB3 MLD 3.42857
34 5NWI TYR PHE SER SEP ASN 3.43511
35 5K53 STE 3.43511
36 5HGZ ACO 3.7037
37 1FP1 HCC 3.76344
38 3WDM ADN 3.83142
39 4OKZ 3E9 3.83562
40 1YUC EPH 3.92157
41 3RDE OYP 4.02685
42 2C3Q GTX 4.04858
43 1ZDU P3A 4.08163
44 5T67 SAH 4.08654
45 5T67 JHZ 4.08654
46 1UHK CZN 4.18848
47 5K7K 6RJ 4.25056
48 5C9J STE 4.25056
49 4E2J MOF 4.4
50 5B4B LP5 4.43548
51 1V35 NAI 4.55927
52 3W54 RNB 4.55927
53 4Q0A 4OA 4.63576
54 3UYK 0CX 4.65116
55 5LGA 6VH 4.66667
56 1I0S NAP 4.73373
57 6CAY ERG 4.73373
58 4QIJ 1HA 4.79042
59 4URN NOV 4.88889
60 5X8Q 82R 5.03876
61 3NMV PYV 5.05618
62 3OKI OKI 5.15021
63 5J6D 6H5 5.21173
64 5ICK FEZ 5.24017
65 3JRS A8S 5.28846
66 5Z1N PEF 5.35714
67 5X3R 7Y3 5.36585
68 5A8E XTK 5.39683
69 3R1V AZB 5.51181
70 5N69 2OW 5.52764
71 1QSR ACO 5.55556
72 3KDJ A8S 6.01266
73 3L9R L9R 6.12245
74 3VRV YSD 6.27306
75 2IYG FMN 6.45161
76 3PVT 3HC 6.4877
77 1JR8 FAD 6.83761
78 2DSA HPX 6.89655
79 4I4Z 2NE 6.90909
80 5N26 CPT 7.14286
81 3PQB VGP 7.18563
82 1OQC FAD 7.2
83 4P6X HCY 7.45098
84 3KFC 61X 7.50988
85 3RLF MAL 7.60626
86 4UXH T5A 7.6087
87 4DK7 0KS 7.69231
88 1GHE ACO 7.9096
89 1KQF MGD 8.05369
90 4H6Q TFB 8.33333
91 4H6Q FAD 8.33333
92 6BYM HC3 8.37438
93 3HUJ AGH 8.4507
94 5UC1 486 8.55856
95 4INW 1EY 8.57143
96 2YLD CMO 8.66142
97 4WQ2 3SU 8.67052
98 3GWN FAD 8.77193
99 3F5O UOC COA 8.78378
100 3RUG DB6 8.82353
101 3OJI PYV 8.99471
102 3FAL LO2 9.09091
103 3RMK BML 9.47712
104 4R57 ACO 10.2273
105 2FP2 TSA 10.241
106 3FRQ ERY 12.8205
107 5ZCO PGV 12.9412
108 5MWE TCE 14.2857
109 2P4Y C03 14.4404
110 3H0A D30 14.7059
111 3IPQ 965 16
112 4C2V YJA 22.7273
113 5C1M 4VO 29.6
Pocket No.: 2; Query (leader) PDB : 4X8D; Ligand: 3GC; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 4x8d.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3O01 DXC 1.62338
2 3QCP FAD 2.46085
3 1ZDQ MSM 4.46429
4 5HCY 60D 4.53172
5 4Q0A 4OA 4.63576
6 5N26 CPT 7.14286
7 1JGS SAL 7.97101
8 4NB5 2JT 8.18713
9 3ZQE DXC 13.1148
Pocket No.: 3; Query (leader) PDB : 4X8D; Ligand: 3GC; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4X8D; Ligand: AVI; Similar sites found with APoc: 22
This union binding pocket(no: 4) in the query (biounit: 4x8d.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 5DLY 5D7 1.12782
2 4OMJ 2TX 1.79856
3 2QZO KN1 2.32558
4 5AAV GW5 2.38095
5 3QCP FAD 2.46085
6 3G5N PB2 2.90828
7 2Q8G AZX 2.9484
8 4YDD MGD 3.22581
9 4YDD MD1 3.22581
10 4NV7 COA 3.3557
11 5D9J 0N8 3.74332
12 1N07 ADP 4.29448
13 3L0E G58 4.34783
14 1C1X NAD 5.07042
15 2R40 20E 5.26316
16 4V24 GYR 7.00809
17 3NTD COA 7.60626
18 1K7L 544 11.1111
19 3ER9 3AT 11.6331
20 6GL8 F3Q 13.3721
21 5TWO 7MV 14.7059
22 3CXH SMA 15.1786
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