Receptor
PDB id Resolution Class Description Source Keywords
4D13 1.3 Å EC: 1.7.3.3 CRYSTAL STRUCTURE OF COFACTOR-FREE URATE OXIDASE IN COMPLEX 5-PEROXOISOURATE INTERMEDIATE (X-RAY DOSE, 2.2 KGY) ASPERGILLUS FLAVUS OXIDOREDUCTASE COFACTOR-FREE OXIDASE
Ref.: DIRECT EVIDENCE FOR A PEROXIDE INTERMEDIATE AND A R ENZYME-SUBSTRATE-DIOXYGEN CONFIGURATION IN A COFACT OXIDASE. ANGEW. CHEM. INT. ED. ENGL. V. 53 13710 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IUP A:1297;
Valid;
none;
submit data
200.109 C5 H4 N4 O5 C12=N...
MPD A:1298;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3L8W 1 Å EC: 1.7.3.3 URATE OXIDASE FROM ASPERGILLUS FLAVUS COMPLEXED WITH XANTHIN ASPERGILLUS FLAVUS OXIDOREDUCTASE URIC ACID DEGRADATION XANTHINE INHIBITION ASPERGILLUS FLAVUS PEROXISOME PURINE METABOLISM
Ref.: NEAR-ATOMIC RESOLUTION STRUCTURES OF URATE OXIDASE WITH ITS SUBSTRATE AND ANALOGUES: THE PROTONATION S THE LIGAND. ACTA CRYSTALLOGR.,SECT.D V. 66 714 2010
Members (51)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IBA - AZA C4 H3 N5 O2 c12c([nH]n....
2 3PKU - AZA C4 H3 N5 O2 c12c([nH]n....
3 3PK4 - AZA C4 H3 N5 O2 c12c([nH]n....
4 3PK6 - AZA C4 H3 N5 O2 c12c([nH]n....
5 3PK8 - AZA C4 H3 N5 O2 c12c([nH]n....
6 2FXL - 2AL C4 H4 N4 O3 C1(=O)C(=N....
7 3PKF - AZA C4 H3 N5 O2 c12c([nH]n....
8 3PLI - AZA C4 H3 N5 O2 c12c([nH]n....
9 2ICQ - AZA C4 H3 N5 O2 c12c([nH]n....
10 2IC0 - AZA C4 H3 N5 O2 c12c([nH]n....
11 4CW2 - XDS C6 H6 N4 O5 CN1C2=NC(=....
12 4D13 - IUP C5 H4 N4 O5 C12=NC(=O)....
13 3L9G - URC C5 H4 N4 O3 C12=C(NC(=....
14 1WRR - UNC C4 H4 N4 O4 C1(=C(NC(=....
15 2FUB - AZA C4 H3 N5 O2 c12c([nH]n....
16 4D19 - URC C5 H4 N4 O3 C12=C(NC(=....
17 3PLE - AZA C4 H3 N5 O2 c12c([nH]n....
18 2ZKA - OXY O2 O=O
19 3L8W - XAN C5 H4 N4 O2 c1[nH]c2c(....
20 1R4S - MUA C6 H6 N4 O3 CN1C2=C(C(....
21 3LBG - 8TX C5 H4 N4 O2 S C12=C(NC(=....
22 3PKL - AZA C4 H3 N5 O2 c12c([nH]n....
23 3PLJ - AZA C4 H3 N5 O2 c12c([nH]n....
24 3CKS - OXY O2 O=O
25 3PKK - AZA C4 H3 N5 O2 c12c([nH]n....
26 4PR8 - URC C5 H4 N4 O3 C12=C(NC(=....
27 3PLM - AZA C4 H3 N5 O2 c12c([nH]n....
28 2ZKB - OXY O2 O=O
29 3BK8 - AZA C4 H3 N5 O2 c12c([nH]n....
30 3PKT - AZA C4 H3 N5 O2 c12c([nH]n....
31 3PLH - AZA C4 H3 N5 O2 c12c([nH]n....
32 3OBP - URC C5 H4 N4 O3 C12=C(NC(=....
33 3PKH - AZA C4 H3 N5 O2 c12c([nH]n....
34 4N9V - AZA C4 H3 N5 O2 c12c([nH]n....
35 3PK5 - AZA C4 H3 N5 O2 c12c([nH]n....
36 1XT4 - GUN C5 H5 N5 O c1[nH]c2c(....
37 4D12 - URC C5 H4 N4 O3 C12=C(NC(=....
38 1R51 - AZA C4 H3 N5 O2 c12c([nH]n....
39 4CW6 - XDS C6 H6 N4 O5 CN1C2=NC(=....
40 1R4U - OXC C4 H5 N3 O4 C1(NC(=O)N....
41 3BJP - URC C5 H4 N4 O3 C12=C(NC(=....
42 3PLG - AZA C4 H3 N5 O2 c12c([nH]n....
43 3PKS - AZA C4 H3 N5 O2 c12c([nH]n....
44 3CKU - AZA C4 H3 N5 O2 c12c([nH]n....
45 3PKG - AZA C4 H3 N5 O2 c12c([nH]n....
46 4CW0 - MUA C6 H6 N4 O3 CN1C2=C(C(....
47 3LD4 - 8NX C5 H3 N5 O4 c12c(nc([n....
48 3PK3 - AZA C4 H3 N5 O2 c12c([nH]n....
49 4CW3 - XDS C6 H6 N4 O5 CN1C2=NC(=....
50 4D17 - URC C5 H4 N4 O3 C12=C(NC(=....
51 3PJK - AZA C4 H3 N5 O2 c12c([nH]n....
70% Homology Family (51)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IBA - AZA C4 H3 N5 O2 c12c([nH]n....
2 3PKU - AZA C4 H3 N5 O2 c12c([nH]n....
3 3PK4 - AZA C4 H3 N5 O2 c12c([nH]n....
4 3PK6 - AZA C4 H3 N5 O2 c12c([nH]n....
5 3PK8 - AZA C4 H3 N5 O2 c12c([nH]n....
6 2FXL - 2AL C4 H4 N4 O3 C1(=O)C(=N....
7 3PKF - AZA C4 H3 N5 O2 c12c([nH]n....
8 3PLI - AZA C4 H3 N5 O2 c12c([nH]n....
9 2ICQ - AZA C4 H3 N5 O2 c12c([nH]n....
10 2IC0 - AZA C4 H3 N5 O2 c12c([nH]n....
11 4CW2 - XDS C6 H6 N4 O5 CN1C2=NC(=....
12 4D13 - IUP C5 H4 N4 O5 C12=NC(=O)....
13 3L9G - URC C5 H4 N4 O3 C12=C(NC(=....
14 1WRR - UNC C4 H4 N4 O4 C1(=C(NC(=....
15 2FUB - AZA C4 H3 N5 O2 c12c([nH]n....
16 4D19 - URC C5 H4 N4 O3 C12=C(NC(=....
17 3PLE - AZA C4 H3 N5 O2 c12c([nH]n....
18 2ZKA - OXY O2 O=O
19 3L8W - XAN C5 H4 N4 O2 c1[nH]c2c(....
20 1R4S - MUA C6 H6 N4 O3 CN1C2=C(C(....
21 3LBG - 8TX C5 H4 N4 O2 S C12=C(NC(=....
22 3PKL - AZA C4 H3 N5 O2 c12c([nH]n....
23 3PLJ - AZA C4 H3 N5 O2 c12c([nH]n....
24 3CKS - OXY O2 O=O
25 3PKK - AZA C4 H3 N5 O2 c12c([nH]n....
26 4PR8 - URC C5 H4 N4 O3 C12=C(NC(=....
27 3PLM - AZA C4 H3 N5 O2 c12c([nH]n....
28 2ZKB - OXY O2 O=O
29 3BK8 - AZA C4 H3 N5 O2 c12c([nH]n....
30 3PKT - AZA C4 H3 N5 O2 c12c([nH]n....
31 3PLH - AZA C4 H3 N5 O2 c12c([nH]n....
32 3OBP - URC C5 H4 N4 O3 C12=C(NC(=....
33 3PKH - AZA C4 H3 N5 O2 c12c([nH]n....
34 4N9V - AZA C4 H3 N5 O2 c12c([nH]n....
35 3PK5 - AZA C4 H3 N5 O2 c12c([nH]n....
36 1XT4 - GUN C5 H5 N5 O c1[nH]c2c(....
37 4D12 - URC C5 H4 N4 O3 C12=C(NC(=....
38 1R51 - AZA C4 H3 N5 O2 c12c([nH]n....
39 4CW6 - XDS C6 H6 N4 O5 CN1C2=NC(=....
40 1R4U - OXC C4 H5 N3 O4 C1(NC(=O)N....
41 3BJP - URC C5 H4 N4 O3 C12=C(NC(=....
42 3PLG - AZA C4 H3 N5 O2 c12c([nH]n....
43 3PKS - AZA C4 H3 N5 O2 c12c([nH]n....
44 3CKU - AZA C4 H3 N5 O2 c12c([nH]n....
45 3PKG - AZA C4 H3 N5 O2 c12c([nH]n....
46 4CW0 - MUA C6 H6 N4 O3 CN1C2=C(C(....
47 3LD4 - 8NX C5 H3 N5 O4 c12c(nc([n....
48 3PK3 - AZA C4 H3 N5 O2 c12c([nH]n....
49 4CW3 - XDS C6 H6 N4 O5 CN1C2=NC(=....
50 4D17 - URC C5 H4 N4 O3 C12=C(NC(=....
51 3PJK - AZA C4 H3 N5 O2 c12c([nH]n....
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2IBA - AZA C4 H3 N5 O2 c12c([nH]n....
2 3PKU - AZA C4 H3 N5 O2 c12c([nH]n....
3 3PK4 - AZA C4 H3 N5 O2 c12c([nH]n....
4 3PK6 - AZA C4 H3 N5 O2 c12c([nH]n....
5 3PK8 - AZA C4 H3 N5 O2 c12c([nH]n....
6 2FXL - 2AL C4 H4 N4 O3 C1(=O)C(=N....
7 3PKF - AZA C4 H3 N5 O2 c12c([nH]n....
8 3PLI - AZA C4 H3 N5 O2 c12c([nH]n....
9 2ICQ - AZA C4 H3 N5 O2 c12c([nH]n....
10 2IC0 - AZA C4 H3 N5 O2 c12c([nH]n....
11 4CW2 - XDS C6 H6 N4 O5 CN1C2=NC(=....
12 4D13 - IUP C5 H4 N4 O5 C12=NC(=O)....
13 3L9G - URC C5 H4 N4 O3 C12=C(NC(=....
14 1WRR - UNC C4 H4 N4 O4 C1(=C(NC(=....
15 2FUB - AZA C4 H3 N5 O2 c12c([nH]n....
16 4D19 - URC C5 H4 N4 O3 C12=C(NC(=....
17 3PLE - AZA C4 H3 N5 O2 c12c([nH]n....
18 2ZKA - OXY O2 O=O
19 3L8W - XAN C5 H4 N4 O2 c1[nH]c2c(....
20 1R4S - MUA C6 H6 N4 O3 CN1C2=C(C(....
21 3LBG - 8TX C5 H4 N4 O2 S C12=C(NC(=....
22 3PKL - AZA C4 H3 N5 O2 c12c([nH]n....
23 3PLJ - AZA C4 H3 N5 O2 c12c([nH]n....
24 3CKS - OXY O2 O=O
25 3PKK - AZA C4 H3 N5 O2 c12c([nH]n....
26 4PR8 - URC C5 H4 N4 O3 C12=C(NC(=....
27 3PLM - AZA C4 H3 N5 O2 c12c([nH]n....
28 2ZKB - OXY O2 O=O
29 3BK8 - AZA C4 H3 N5 O2 c12c([nH]n....
30 3PKT - AZA C4 H3 N5 O2 c12c([nH]n....
31 3PLH - AZA C4 H3 N5 O2 c12c([nH]n....
32 3OBP - URC C5 H4 N4 O3 C12=C(NC(=....
33 3PKH - AZA C4 H3 N5 O2 c12c([nH]n....
34 4N9V - AZA C4 H3 N5 O2 c12c([nH]n....
35 3PK5 - AZA C4 H3 N5 O2 c12c([nH]n....
36 1XT4 - GUN C5 H5 N5 O c1[nH]c2c(....
37 4D12 - URC C5 H4 N4 O3 C12=C(NC(=....
38 1R51 - AZA C4 H3 N5 O2 c12c([nH]n....
39 4CW6 - XDS C6 H6 N4 O5 CN1C2=NC(=....
40 1R4U - OXC C4 H5 N3 O4 C1(NC(=O)N....
41 3BJP - URC C5 H4 N4 O3 C12=C(NC(=....
42 3PLG - AZA C4 H3 N5 O2 c12c([nH]n....
43 3PKS - AZA C4 H3 N5 O2 c12c([nH]n....
44 3CKU - AZA C4 H3 N5 O2 c12c([nH]n....
45 3PKG - AZA C4 H3 N5 O2 c12c([nH]n....
46 4CW0 - MUA C6 H6 N4 O3 CN1C2=C(C(....
47 3LD4 - 8NX C5 H3 N5 O4 c12c(nc([n....
48 3PK3 - AZA C4 H3 N5 O2 c12c([nH]n....
49 4CW3 - XDS C6 H6 N4 O5 CN1C2=NC(=....
50 4D17 - URC C5 H4 N4 O3 C12=C(NC(=....
51 3PJK - AZA C4 H3 N5 O2 c12c([nH]n....
52 1VAY - AZA C4 H3 N5 O2 c12c([nH]n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IUP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IUP 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: IUP; Similar ligands found: 192
No: Ligand Similarity coefficient
1 URC 0.9196
2 8TX 0.9120
3 MAN 0.9069
4 LFR 0.9015
5 MMA 0.9004
6 GAL 0.8972
7 J9W 0.8971
8 149 0.8953
9 GLA 0.8943
10 BTY 0.8940
11 2FG 0.8938
12 4HC 0.8934
13 DGJ 0.8933
14 5JQ 0.8926
15 AZ8 0.8916
16 BDF 0.8912
17 B55 0.8903
18 XAN 0.8902
19 75K 0.8900
20 DQA 0.8899
21 GUN 0.8897
22 5JL 0.8887
23 QBK 0.8886
24 FA3 0.8885
25 9DG 0.8877
26 IF7 0.8876
27 SF9 0.8872
28 8IG 0.8869
29 XAZ 0.8867
30 FA1 0.8857
31 MUA 0.8851
32 QX4 0.8842
33 15L 0.8839
34 AH8 0.8833
35 7A2 0.8827
36 VNL 0.8827
37 PE0 0.8825
38 AZA 0.8825
39 CTS 0.8821
40 141 0.8820
41 MEW 0.8817
42 CFP 0.8814
43 A2F 0.8813
44 Q24 0.8809
45 ADA 0.8809
46 DQU 0.8807
47 X6X 0.8806
48 6ME 0.8805
49 M6N 0.8804
50 FLC 0.8803
51 6AP 0.8800
52 AZG 0.8799
53 AFR 0.8796
54 IGA 0.8792
55 CIT 0.8791
56 ES0 0.8790
57 AQO 0.8788
58 44V 0.8786
59 SOE 0.8786
60 YH7 0.8779
61 9MG 0.8776
62 1XM 0.8773
63 9PY 0.8772
64 44W 0.8772
65 B62 0.8768
66 VK3 0.8763
67 YIO 0.8762
68 CWM 0.8762
69 290 0.8756
70 BOA 0.8756
71 0P6 0.8756
72 ASC 0.8754
73 AI2 0.8753
74 M5K 0.8751
75 MVL 0.8750
76 1GN 0.8749
77 3Z8 0.8745
78 DX4 0.8742
79 6GU 0.8741
80 7D2 0.8740
81 ENL 0.8740
82 AJ2 0.8739
83 7ME 0.8738
84 MBG 0.8733
85 HH5 0.8728
86 8S0 0.8728
87 M1Q 0.8728
88 KDF 0.8726
89 EA1 0.8719
90 EMZ 0.8719
91 A7W 0.8717
92 GTR 0.8713
93 OTW 0.8709
94 GAF 0.8707
95 XHP 0.8704
96 NQ 0.8703
97 SXS 0.8701
98 BCP 0.8701
99 DZX 0.8700
100 Q88 0.8699
101 FDB 0.8698
102 2H5 0.8696
103 KJU 0.8696
104 0CU 0.8695
105 GTZ 0.8691
106 XYS 0.8691
107 Q71 0.8690
108 2GS 0.8688
109 DOR 0.8682
110 FRU 0.8682
111 4MU 0.8680
112 BGC 0.8678
113 GLC 0.8678
114 INE 0.8677
115 FA6 0.8677
116 ET2 0.8677
117 5DI 0.8671
118 7VS 0.8670
119 RXA 0.8667
120 0MK 0.8665
121 AZ9 0.8663
122 1P8 0.8662
123 KDG 0.8662
124 8WO 0.8661
125 0FO 0.8658
126 5OB 0.8655
127 SYV 0.8653
128 MVN 0.8653
129 0W8 0.8650
130 QIC 0.8647
131 M0W 0.8647
132 GLF 0.8646
133 HMQ 0.8645
134 FYU 0.8643
135 4M0 0.8642
136 HA7 0.8638
137 8WQ 0.8634
138 VGD 0.8631
139 1NP 0.8628
140 SWA 0.8625
141 2AK 0.8621
142 7HQ 0.8617
143 3S4 0.8614
144 UAN 0.8614
145 NHC 0.8611
146 ES2 0.8611
147 7ZE 0.8610
148 DBH 0.8610
149 HPA 0.8608
150 36R 0.8607
151 Q7A 0.8606
152 SF6 0.8604
153 APG 0.8603
154 OXC 0.8602
155 K2P 0.8598
156 GZ8 0.8598
157 X05 0.8594
158 8NX 0.8594
159 PX7 0.8593
160 3M0 0.8592
161 HQD 0.8590
162 ORO 0.8589
163 8WT 0.8588
164 6VD 0.8588
165 B5D 0.8587
166 FOT 0.8587
167 4ME 0.8587
168 BZX 0.8585
169 1LQ 0.8585
170 5XR 0.8584
171 B0D 0.8583
172 0N7 0.8582
173 YQA 0.8579
174 NGA 0.8576
175 ODO 0.8574
176 M1H 0.8572
177 UEG 0.8571
178 5WY 0.8569
179 4JT 0.8568
180 TEP 0.8565
181 3HA 0.8563
182 ALL 0.8561
183 BZ3 0.8558
184 JF2 0.8558
185 QAT 0.8553
186 NTZ 0.8550
187 REL 0.8543
188 IJZ 0.8542
189 CLZ 0.8538
190 HNQ 0.8535
191 A13 0.8530
192 QPR 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3L8W; Ligand: XAN; 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: 3l8w.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3L8W; Ligand: XAN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3l8w.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3L8W; Ligand: XAN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3l8w.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3L8W; Ligand: XAN; 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: 3l8w.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback