Receptor
PDB id Resolution Class Description Source Keywords
5I0R 1.35 Å EC: 1.13.11.20 D-CYSTEINE BOUND C93A MUTANT OF CYSTEINE DIOXYGENASE AT PH 8 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:501;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
DCY A:502;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
121.158 C3 H7 N O2 S C([C@...
CL A:503;
Invalid;
none;
submit data
35.453 Cl [Cl-]
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: DCY; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 CYS 1 1
2 DCY 1 1
3 DSN 0.65 0.84
4 SER 0.65 0.84
5 HCS 0.608696 0.916667
6 2RA 0.571429 0.807692
7 ABA 0.571429 0.75
8 DBB 0.571429 0.75
9 C2N 0.545455 0.791667
10 ASP 0.521739 0.703704
11 DAS 0.521739 0.703704
12 ASN 0.521739 0.612903
13 CSS 0.52 0.807692
14 DAB 0.5 0.777778
15 HSE 0.5 0.75
16 LEU 0.48 0.692308
17 AS2 0.48 0.692308
18 API 0.48 0.62069
19 NVA 0.48 0.666667
20 CSO 0.48 0.677419
21 HL5 0.448276 0.740741
22 GLU 0.444444 0.642857
23 DGL 0.444444 0.642857
24 GGL 0.444444 0.642857
25 ORN 0.428571 0.740741
26 ALA 0.428571 0.608696
27 DAL 0.428571 0.608696
28 NLE 0.413793 0.62069
29 3GC 0.405405 0.647059
30 UN1 0.4 0.62069
31 MED 0.4 0.666667
32 DLY 0.4 0.714286
33 MET 0.4 0.666667
34 11C 0.4 0.62069
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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