Receptor
PDB id Resolution Class Description Source Keywords
4KWL 1.63 Å EC: 1.13.11.20 RAT CYSTEINE DIOXYGENASE WITH 3-MERCAPTOPROPIONIC ACID PERSU BOUND 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...
3SS A:302;
Valid;
none;
submit data
138.209 C3 H6 O2 S2 C(CSS...
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 3 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 3 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 3 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 (2D)
Ligand no: 1; Ligand: 3SS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3SS 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3SS; Similar ligands found: 158
No: Ligand Similarity coefficient
1 LEA 0.9944
2 ABU 0.9901
3 A8C 0.9792
4 BUB 0.9578
5 BUA 0.9472
6 SSN 0.9462
7 VKC 0.9456
8 9X7 0.9445
9 DAV 0.9432
10 CSS 0.9416
11 ISU 0.9399
12 ITU 0.9380
13 HCS 0.9372
14 BAL 0.9371
15 HTX 0.9361
16 CYS 0.9339
17 SLP 0.9325
18 SIN 0.9314
19 HSM 0.9308
20 DQY 0.9299
21 O8Y 0.9281
22 HSE 0.9270
23 PUT 0.9266
24 2RA 0.9265
25 HE2 0.9262
26 YIV 0.9256
27 4MV 0.9254
28 SHO 0.9248
29 AOA 0.9247
30 DCY 0.9243
31 MSF 0.9237
32 ASP 0.9225
33 HX2 0.9224
34 2KT 0.9223
35 FUM 0.9222
36 NVA 0.9218
37 SER 0.9191
38 HP6 0.9189
39 MLI 0.9188
40 MTG 0.9184
41 6NA 0.9179
42 BMD 0.9175
43 DMG 0.9168
44 SHF 0.9159
45 DSN 0.9152
46 BXO 0.9147
47 PE9 0.9141
48 OPE 0.9138
49 BUQ 0.9134
50 ETX 0.9126
51 EGD 0.9125
52 DSS 0.9118
53 MLA 0.9106
54 MLM 0.9098
55 SAR 0.9095
56 IVA 0.9086
57 KMT 0.9084
58 69O 0.9077
59 MET 0.9076
60 H95 0.9074
61 C2N 0.9073
62 3OH 0.9071
63 3PY 0.9068
64 1SH 0.9047
65 7CL 0.9044
66 GLU 0.9042
67 DGY 0.9039
68 9YL 0.9033
69 5XA 0.9025
70 IPU 0.9013
71 1KA 0.9008
72 AML 0.9005
73 XAP 0.9004
74 5BR 0.9003
75 2CO 0.9001
76 NBN 0.8997
77 3OL 0.8995
78 DAB 0.8994
79 BU4 0.8986
80 BHH 0.8984
81 AG2 0.8973
82 COM 0.8966
83 ORN 0.8961
84 P2D 0.8960
85 OAA 0.8955
86 HIU 0.8954
87 4HA 0.8954
88 9SB 0.8952
89 PRO 0.8951
90 1DU 0.8946
91 ASN 0.8944
92 NVI 0.8940
93 266 0.8938
94 1SP 0.8935
95 AAE 0.8934
96 NMG 0.8932
97 16D 0.8931
98 ETM 0.8915
99 PG0 0.8914
100 3HR 0.8913
101 2HE 0.8912
102 PGA 0.8911
103 A20 0.8910
104 GLY GLY 0.8898
105 03W 0.8898
106 N6C 0.8894
107 3HL 0.8889
108 MLT 0.8886
109 CHT 0.8885
110 PG3 0.8884
111 SGL 0.8880
112 OCT 0.8863
113 PRI 0.8863
114 NLE 0.8856
115 3BB 0.8854
116 MED 0.8851
117 98J 0.8848
118 HDA 0.8843
119 FW5 0.8834
120 POA 0.8833
121 3OM 0.8833
122 PRS 0.8829
123 TAU 0.8819
124 LMR 0.8816
125 TFB 0.8813
126 8X3 0.8806
127 BHL 0.8804
128 IHG 0.8789
129 P7I 0.8781
130 GUA 0.8757
131 OKG 0.8755
132 JAB 0.8752
133 COI 0.8748
134 FJO 0.8744
135 LLQ 0.8731
136 TP5 0.8724
137 2RH 0.8721
138 XBT 0.8715
139 TZC 0.8710
140 49F 0.8710
141 MPD 0.8699
142 DCL 0.8694
143 JBN 0.8675
144 ACA 0.8674
145 GLY ALA 0.8665
146 HV2 0.8661
147 ITN 0.8659
148 BVC 0.8659
149 UGC 0.8651
150 FAN 0.8647
151 T2C 0.8645
152 DYA 0.8639
153 C21 0.8634
154 0VT 0.8632
155 39J 0.8615
156 SHV 0.8612
157 PCA 0.8610
158 EFS 0.8587
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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