Receptor
PDB id Resolution Class Description Source Keywords
4IER 1.45 Å EC: 1.13.11.20 CYS-PERSULFENATE BOUND CYSTEINE DIOXYGENASE AT PH 5.5 IN THE OF CYS RATTUS NORVEGICUS CUPIN FOLD CATALYZES OXIDATION CYSTEINE TO CYSTEINE SULFINY157 CROSSLINK CYTOSOL OXIDOREDUCTASE
Ref.: CYSTEINE DIOXYGENASE STRUCTURES FROM PH4 TO 9: CONS CYS-PERSULFENATE FORMATION AT INTERMEDIATE PH AND A CYS-BOUND ENZYME AT HIGHER PH. J.MOL.BIOL. V. 425 3121 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:501;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
2CO A:502;
Valid;
none;
submit data
153.157 C3 H7 N O4 S C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5I0U 1.25 Å EC: 1.13.11.20 INCOMPLETELY INTERPRETED D-CYSTEINE SOAK OF CYSTEINE DIOXYGE 7.0 RATTUS NORVEGICUS CUPIN-FOLD CYSTEINE TO CYSTEINE SULFINATE C93-Y157 CROSSLICYSTEINE CATALYSIS OXIDATION OXIDOREDUCTASE
Ref.: STRUCTURE-BASED INSIGHTS INTO THE ROLE OF THE CYS-T CROSSLINK AND INHIBITOR RECOGNITION BY MAMMALIAN CY DIOXYGENASE. J. MOL. BIOL. V. 428 3999 2016
Members (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4XFG - CYS C3 H7 N O2 S C([C@@H](C....
2 4KWK - CSS C3 H7 N O2 S2 C([C@@H](C....
3 4IEV - CYS C3 H7 N O2 S C([C@@H](C....
4 4IES - 2CO C3 H7 N O4 S C([C@@H](C....
5 4XFH - CYS C3 H7 N O2 S C([C@@H](C....
6 4IET - 2CO C3 H7 N O4 S C([C@@H](C....
7 4XFI - HCS C4 H9 N O2 S C(CS)[C@@H....
8 4XF0 - CYS C3 H7 N O2 S C([C@@H](C....
9 3ELN - 2CO C3 H7 N O4 S C([C@@H](C....
10 6BPR - CYS C3 H7 N O2 S C([C@@H](C....
11 4XF3 - CYS C3 H7 N O2 S C([C@@H](C....
12 4JTO - CYS C3 H7 N O2 S C([C@@H](C....
13 6CDN - CYS C3 H7 N O2 S C([C@@H](C....
14 4IER - 2CO C3 H7 N O4 S C([C@@H](C....
15 6N43 - CYS C3 H7 N O2 S C([C@@H](C....
16 4KWL - 3SS C3 H6 O2 S2 C(CSS)C(=O....
17 4XF1 - CYS C3 H7 N O2 S C([C@@H](C....
18 4IEW - CYS C3 H7 N O2 S C([C@@H](C....
19 4Z82 - CYS C3 H7 N O2 S C([C@@H](C....
20 6BPX - CYS C3 H7 N O2 S C([C@@H](C....
21 5I0U - DCY C3 H7 N O2 S C([C@H](C(....
22 4PIZ - HCS C4 H9 N O2 S C(CS)[C@@H....
23 4IEY - 2CO C3 H7 N O4 S C([C@@H](C....
24 4IEU - 2CO C3 H7 N O4 S C([C@@H](C....
25 6BPS - CYS C3 H7 N O2 S C([C@@H](C....
26 5I0R - DCY C3 H7 N O2 S C([C@H](C(....
27 4XF4 - HCS C4 H9 N O2 S C(CS)[C@@H....
28 6N42 - CYS C3 H7 N O2 S C([C@@H](C....
29 4PIY - HCS C4 H9 N O2 S C(CS)[C@@H....
30 4XF9 - HCS C4 H9 N O2 S C(CS)[C@@H....
31 6BPV - CYS C3 H7 N O2 S C([C@@H](C....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4XFG - CYS C3 H7 N O2 S C([C@@H](C....
2 4KWK - CSS C3 H7 N O2 S2 C([C@@H](C....
3 4IEV - CYS C3 H7 N O2 S C([C@@H](C....
4 4IES - 2CO C3 H7 N O4 S C([C@@H](C....
5 4XFH - CYS C3 H7 N O2 S C([C@@H](C....
6 4IET - 2CO C3 H7 N O4 S C([C@@H](C....
7 4XFI - HCS C4 H9 N O2 S C(CS)[C@@H....
8 4XF0 - CYS C3 H7 N O2 S C([C@@H](C....
9 3ELN - 2CO C3 H7 N O4 S C([C@@H](C....
10 6BPR - CYS C3 H7 N O2 S C([C@@H](C....
11 4XF3 - CYS C3 H7 N O2 S C([C@@H](C....
12 4JTO - CYS C3 H7 N O2 S C([C@@H](C....
13 6CDN - CYS C3 H7 N O2 S C([C@@H](C....
14 4IER - 2CO C3 H7 N O4 S C([C@@H](C....
15 6N43 - CYS C3 H7 N O2 S C([C@@H](C....
16 4KWL - 3SS C3 H6 O2 S2 C(CSS)C(=O....
17 4XF1 - CYS C3 H7 N O2 S C([C@@H](C....
18 4IEW - CYS C3 H7 N O2 S C([C@@H](C....
19 4Z82 - CYS C3 H7 N O2 S C([C@@H](C....
20 6BPX - CYS C3 H7 N O2 S C([C@@H](C....
21 5I0U - DCY C3 H7 N O2 S C([C@H](C(....
22 4PIZ - HCS C4 H9 N O2 S C(CS)[C@@H....
23 4IEY - 2CO C3 H7 N O4 S C([C@@H](C....
24 4IEU - 2CO C3 H7 N O4 S C([C@@H](C....
25 6BPS - CYS C3 H7 N O2 S C([C@@H](C....
26 5I0R - DCY C3 H7 N O2 S C([C@H](C(....
27 4XF4 - HCS C4 H9 N O2 S C(CS)[C@@H....
28 6N42 - CYS C3 H7 N O2 S C([C@@H](C....
29 4PIY - HCS C4 H9 N O2 S C(CS)[C@@H....
30 4XF9 - HCS C4 H9 N O2 S C(CS)[C@@H....
31 6BPV - CYS C3 H7 N O2 S C([C@@H](C....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4XFG - CYS C3 H7 N O2 S C([C@@H](C....
2 4KWK - CSS C3 H7 N O2 S2 C([C@@H](C....
3 4IEV - CYS C3 H7 N O2 S C([C@@H](C....
4 4IES - 2CO C3 H7 N O4 S C([C@@H](C....
5 4XFH - CYS C3 H7 N O2 S C([C@@H](C....
6 4IET - 2CO C3 H7 N O4 S C([C@@H](C....
7 4XFI - HCS C4 H9 N O2 S C(CS)[C@@H....
8 4XF0 - CYS C3 H7 N O2 S C([C@@H](C....
9 3ELN - 2CO C3 H7 N O4 S C([C@@H](C....
10 6BPR - CYS C3 H7 N O2 S C([C@@H](C....
11 4XF3 - CYS C3 H7 N O2 S C([C@@H](C....
12 4JTO - CYS C3 H7 N O2 S C([C@@H](C....
13 6CDN - CYS C3 H7 N O2 S C([C@@H](C....
14 4IER - 2CO C3 H7 N O4 S C([C@@H](C....
15 6N43 - CYS C3 H7 N O2 S C([C@@H](C....
16 4KWL - 3SS C3 H6 O2 S2 C(CSS)C(=O....
17 4XF1 - CYS C3 H7 N O2 S C([C@@H](C....
18 4IEW - CYS C3 H7 N O2 S C([C@@H](C....
19 4Z82 - CYS C3 H7 N O2 S C([C@@H](C....
20 6BPX - CYS C3 H7 N O2 S C([C@@H](C....
21 5I0U - DCY C3 H7 N O2 S C([C@H](C(....
22 4PIZ - HCS C4 H9 N O2 S C(CS)[C@@H....
23 4IEY - 2CO C3 H7 N O4 S C([C@@H](C....
24 4IEU - 2CO C3 H7 N O4 S C([C@@H](C....
25 6BPS - CYS C3 H7 N O2 S C([C@@H](C....
26 5I0R - DCY C3 H7 N O2 S C([C@H](C(....
27 4XF4 - HCS C4 H9 N O2 S C(CS)[C@@H....
28 6N42 - CYS C3 H7 N O2 S C([C@@H](C....
29 4PIY - HCS C4 H9 N O2 S C(CS)[C@@H....
30 4XF9 - HCS C4 H9 N O2 S C(CS)[C@@H....
31 6BPV - CYS C3 H7 N O2 S C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2CO; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 2CO 1 1
2 CSO 0.5 0.878788
3 CSS 0.483871 0.676471
4 CME 0.421053 0.615385
5 AS2 0.40625 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I0U; Ligand: DCY; 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: 5i0u.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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