Receptor
PDB id Resolution Class Description Source Keywords
4KWK 1.95 Å EC: 1.13.11.20 RAT CYSTEINE DIOXYGENASE WITH CYSTEINE PERSULFIDE BOUND TO A IRON RATTUS NORVEGICUS NON-HEME MONO-IRON CUPIN DIOXYGENASE CYSTEINE-TYROSINE COXIDOREDUCTASE
Ref.: MECHANISTIC IMPLICATIONS OF PERSULFENATE AND PERSUL BINDING IN THE ACTIVE SITE OF CYSTEINE DIOXYGENASE. BIOCHEMISTRY V. 52 7606 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:301;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
CSS A:302;
Valid;
none;
submit data
153.223 C3 H7 N O2 S2 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 (28)
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 4XF3 - CYS C3 H7 N O2 S C([C@@H](C....
11 4JTO - CYS C3 H7 N O2 S C([C@@H](C....
12 6CDN - CYS C3 H7 N O2 S C([C@@H](C....
13 4IER - 2CO C3 H7 N O4 S C([C@@H](C....
14 4KWL - 3SS C3 H6 O2 S2 C(CSS)C(=O....
15 4XF1 - CYS C3 H7 N O2 S C([C@@H](C....
16 4IEW - CYS C3 H7 N O2 S C([C@@H](C....
17 4Z82 - CYS C3 H7 N O2 S C([C@@H](C....
18 6BPX - CYS C3 H7 N O2 S C([C@@H](C....
19 5I0U - DCY C3 H7 N O2 S C([C@H](C(....
20 4PIZ - HCS C4 H9 N O2 S C(CS)[C@@H....
21 4IEY - 2CO C3 H7 N O4 S C([C@@H](C....
22 4IEU - 2CO C3 H7 N O4 S C([C@@H](C....
23 6BPS - CYS C3 H7 N O2 S C([C@@H](C....
24 5I0R - DCY C3 H7 N O2 S C([C@H](C(....
25 4XF4 - HCS C4 H9 N O2 S C(CS)[C@@H....
26 4PIY - HCS C4 H9 N O2 S C(CS)[C@@H....
27 4XF9 - HCS C4 H9 N O2 S C(CS)[C@@H....
28 6BPV - CYS C3 H7 N O2 S C([C@@H](C....
70% Homology Family (28)
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 4XF3 - CYS C3 H7 N O2 S C([C@@H](C....
11 4JTO - CYS C3 H7 N O2 S C([C@@H](C....
12 6CDN - CYS C3 H7 N O2 S C([C@@H](C....
13 4IER - 2CO C3 H7 N O4 S C([C@@H](C....
14 4KWL - 3SS C3 H6 O2 S2 C(CSS)C(=O....
15 4XF1 - CYS C3 H7 N O2 S C([C@@H](C....
16 4IEW - CYS C3 H7 N O2 S C([C@@H](C....
17 4Z82 - CYS C3 H7 N O2 S C([C@@H](C....
18 6BPX - CYS C3 H7 N O2 S C([C@@H](C....
19 5I0U - DCY C3 H7 N O2 S C([C@H](C(....
20 4PIZ - HCS C4 H9 N O2 S C(CS)[C@@H....
21 4IEY - 2CO C3 H7 N O4 S C([C@@H](C....
22 4IEU - 2CO C3 H7 N O4 S C([C@@H](C....
23 6BPS - CYS C3 H7 N O2 S C([C@@H](C....
24 5I0R - DCY C3 H7 N O2 S C([C@H](C(....
25 4XF4 - HCS C4 H9 N O2 S C(CS)[C@@H....
26 4PIY - HCS C4 H9 N O2 S C(CS)[C@@H....
27 4XF9 - HCS C4 H9 N O2 S C(CS)[C@@H....
28 6BPV - CYS C3 H7 N O2 S C([C@@H](C....
50% Homology Family (28)
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 4XF3 - CYS C3 H7 N O2 S C([C@@H](C....
11 4JTO - CYS C3 H7 N O2 S C([C@@H](C....
12 6CDN - CYS C3 H7 N O2 S C([C@@H](C....
13 4IER - 2CO C3 H7 N O4 S C([C@@H](C....
14 4KWL - 3SS C3 H6 O2 S2 C(CSS)C(=O....
15 4XF1 - CYS C3 H7 N O2 S C([C@@H](C....
16 4IEW - CYS C3 H7 N O2 S C([C@@H](C....
17 4Z82 - CYS C3 H7 N O2 S C([C@@H](C....
18 6BPX - CYS C3 H7 N O2 S C([C@@H](C....
19 5I0U - DCY C3 H7 N O2 S C([C@H](C(....
20 4PIZ - HCS C4 H9 N O2 S C(CS)[C@@H....
21 4IEY - 2CO C3 H7 N O4 S C([C@@H](C....
22 4IEU - 2CO C3 H7 N O4 S C([C@@H](C....
23 6BPS - CYS C3 H7 N O2 S C([C@@H](C....
24 5I0R - DCY C3 H7 N O2 S C([C@H](C(....
25 4XF4 - HCS C4 H9 N O2 S C(CS)[C@@H....
26 4PIY - HCS C4 H9 N O2 S C(CS)[C@@H....
27 4XF9 - HCS C4 H9 N O2 S C(CS)[C@@H....
28 6BPV - CYS C3 H7 N O2 S C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CSS; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 CSS 1 1
2 CSO 0.576923 0.774194
3 CYS 0.52 0.807692
4 DCY 0.52 0.807692
5 2CO 0.483871 0.676471
6 DBB 0.48 0.666667
7 SER 0.48 0.689655
8 DSN 0.48 0.689655
9 2RA 0.48 0.666667
10 ABA 0.48 0.666667
11 CAS 0.46875 0.611111
12 HCS 0.464286 0.75
13 C2N 0.461538 0.703704
14 SLZ 0.454545 0.606061
15 ASP 0.444444 0.633333
16 DAS 0.444444 0.633333
17 DAB 0.428571 0.645161
18 CME 0.428571 0.69697
19 HSE 0.428571 0.625
20 NVA 0.413793 0.6
21 LEU 0.413793 0.62069
22 AS2 0.413793 0.62069
23 CSD 0.4 0.6
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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