Receptor
PDB id Resolution Class Description Source Keywords
4X8E 1.6 Å EC: 7.-.-.- ERGOTHIONEINE-BIOSYNTHETIC SULFOXIDE SYNTHASE EGTB IN COMPLE N,N-TRIMETHYL-HISTIDINE MYCOBACTERIUM THERMORESISTIBILE ATCC 1ORGANISM_TAXID: 1078020 ERGOTHIONEINE BIOSYNTHESIS C-LECTIN DINB NON-HEME FE(II) 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
FE B:508;
A:515;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
55.845 Fe [Fe+3...
MG B:510;
A:517;
 Part of Protein;
Invalid;
 none;
none;
 submit data
24.305 Mg [Mg+2...
GOL B:502;
B:504;
A:507;
A:504;
A:505;
A:502;
A:506;
A:509;
A:503;
B:505;
B:503;
A:508;
 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
92.094 C3 H8 O3 C(C(C...
AVJ B:501;
A:501;
 Valid;
Valid;
 none;
none;
 submit data
198.242 C9 H16 N3 O2 C[N+]...
CL A:512;
A:513;
A:514;
A:510;
A:511;
B:506;
B:507;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
CA A:516;
B:509;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
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 319 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 271 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 223 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 (2D)
Ligand no: 1; Ligand: AVJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AVJ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: AVJ; Similar ligands found: 116
No: Ligand Similarity coefficient
1 AVI 0.9776
2 BZS 0.9308
3 7UZ 0.9236
4 ZOL 0.9212
5 CIT 0.9180
6 AVO 0.9168
7 2B4 0.9136
8 T2D 0.9124
9 TRC 0.9100
10 23N 0.9086
11 B2Y 0.9082
12 FLC 0.9036
13 ACE PHE 0.9033
14 F69 0.9022
15 CH9 0.9014
16 JRB 0.9013
17 61O 0.9012
18 DHI 0.8998
19 HIS 0.8976
20 AOT 0.8967
21 NLG 0.8964
22 5ZZ 0.8958
23 ING 0.8952
24 GTC 0.8939
25 RIS 0.8931
26 BTM 0.8928
27 N2Z 0.8917
28 52C 0.8903
29 ICT 0.8880
30 0A9 0.8877
31 MPK 0.8877
32 4WK 0.8867
33 60Q 0.8867
34 2F6 0.8860
35 HFA 0.8859
36 PHE 0.8858
37 J9Q 0.8846
38 DYT 0.8844
39 DPN 0.8840
40 DG2 0.8839
41 49O 0.8830
42 LT8 0.8828
43 7QD 0.8819
44 Z5P 0.8819
45 NCT 0.8807
46 JF6 0.8806
47 DY8 0.8802
48 NCD 0.8791
49 46P 0.8788
50 BPS 0.8788
51 HNH 0.8787
52 PPY 0.8786
53 1WC 0.8786
54 NI9 0.8786
55 NFA 0.8784
56 7Q1 0.8782
57 0FA 0.8778
58 C6J 0.8769
59 TIH 0.8768
60 G88 0.8768
61 97T 0.8763
62 0F9 0.8759
63 9PL 0.8753
64 FF3 0.8746
65 ONR 0.8746
66 IPM 0.8738
67 3PO 0.8737
68 HF2 0.8733
69 E0O 0.8732
70 BPY 0.8725
71 6XI 0.8725
72 SHI 0.8720
73 TT4 0.8718
74 SV4 0.8716
75 7QS 0.8715
76 DNB 0.8712
77 Q06 0.8706
78 49N 0.8706
79 GVG 0.8703
80 IAC 0.8682
81 NLQ 0.8679
82 AOS 0.8677
83 R20 0.8669
84 2AL 0.8659
85 GBN 0.8656
86 L5V 0.8650
87 HCA 0.8650
88 BCK 0.8646
89 AKG 0.8646
90 HNK 0.8644
91 1AL 0.8639
92 HIC 0.8631
93 MCO 0.8631
94 R1P 0.8628
95 GLN 0.8625
96 XDK 0.8623
97 HQJ 0.8621
98 GLU 0.8618
99 RP5 0.8612
100 K80 0.8611
101 CPZ 0.8608
102 DHS 0.8606
103 DMO 0.8604
104 6J9 0.8595
105 PIR 0.8592
106 DC5 0.8591
107 N3W 0.8583
108 1KM 0.8573
109 89J 0.8569
110 AX3 0.8568
111 TYR 0.8563
112 6HX 0.8554
113 HSO 0.8546
114 1CY 0.8537
115 QIC 0.8532
116 CH8 0.8502
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4x8d.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4X8D; Ligand: 3GC; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 4x8d.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6QKJ AVJ 43.4783
2 6QKJ AVJ 43.4783
Pocket No.: 3; Query (leader) PDB : 4X8D; Ligand: 3GC; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 4x8d.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6QKJ AVJ 43.4783
2 6QKJ AVJ 43.4783
Pocket No.: 4; Query (leader) PDB : 4X8D; Ligand: AVI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4x8d.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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