-->
Receptor
PDB id Resolution Class Description Source Keywords
1FIQ 2.5 Å EC: 1.17.3.2 CRYSTAL STRUCTURE OF XANTHINE OXIDASE FROM BOVINE MILK BOS TAURUS XANTHINE OXIDASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF BOVINE MILK XANTHINE DEHYDROG XANTHINE OXIDASE: STRUCTURE-BASED MECHANISM OF CONV PROC.NATL.ACAD.SCI.USA V. 97 10723 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9494_9495_9496_9497_ C:1334;
Invalid;
none;
submit data n/a n/a n/a n/a
FAD B:606;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
FES A:601;
A:602;
Part of Protein;
Part of Protein;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
GOL C:1336;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MTE C:1333;
Valid;
none;
submit data
395.352 C10 H14 N5 O6 P S2 C([C@...
SAL C:1335;
Valid;
none;
submit data
138.121 C7 H6 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FIQ 2.5 Å EC: 1.17.3.2 CRYSTAL STRUCTURE OF XANTHINE OXIDASE FROM BOVINE MILK BOS TAURUS XANTHINE OXIDASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF BOVINE MILK XANTHINE DEHYDROG XANTHINE OXIDASE: STRUCTURE-BASED MECHANISM OF CONV PROC.NATL.ACAD.SCI.USA V. 97 10723 2000
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3B9J - 290 C6 H6 N4 O CC1=NC(=O)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3NRZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3NVV - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3SR6 - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
4 1FIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 3B9J - 290 C6 H6 N4 O CC1=NC(=O)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3NRZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3NVV - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3SR6 - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
4 1FIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 3B9J - 290 C6 H6 N4 O CC1=NC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Ligand no: 2; Ligand: MTE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 MTE 1 1
2 PTE 0.659341 0.934211
3 MSS 0.6 0.884615
4 XAX 0.574713 0.886076
5 MGD 0.541284 0.855422
6 PGD O 0.41129 0.816092
Ligand no: 3; Ligand: SAL; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 SAL 1 1
2 PHT 0.576923 0.636364
3 JKE 0.516129 0.625
4 DBH 0.5 0.869565
5 3HA 0.470588 0.633333
6 GRE 0.466667 0.909091
7 3GQ 0.419355 0.636364
8 GTQ 0.411765 0.952381
9 DOB 0.4 0.952381
10 CAQ 0.4 0.681818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FIQ; Ligand: SAL; Similar sites found with APoc: 53
This union binding pocket(no: 1) in the query (biounit: 1fiq.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 5LQ8 GB 2.48227
2 4OUE IPT 3.19635
3 3LL5 IP8 3.61446
4 3BY9 SIN 3.65297
5 2BMB PMM 3.65297
6 4B2D SER 4.10959
7 1VBO MAN MAN MAN 4.69799
8 1WRA PC 4.87013
9 1VCO GLN 5.14286
10 1NML CIT 5.47945
11 4DR9 BB2 6.25
12 1LPD ADE 6.39269
13 2P39 SCR 6.45161
14 5XLS URA 6.57143
15 1UJ5 5RP 6.60793
16 2J5B TYE 6.84932
17 4TWL ASC 6.91057
18 1H5T TYD 7.16724
19 5C9P FUC 7.34908
20 4CCK OGA 7.49465
21 5CJF 520 7.76256
22 3AI8 HNQ 7.76256
23 3O2K QRP 8
24 4YDU ADP 8.01688
25 2ZL4 ALA ALA ALA ALA 8.16327
26 1XHL TNE 8.6758
27 5LV1 78T 8.92857
28 1F74 NAY 9.13242
29 6F5W KG1 9.14286
30 2F7A BEZ 9.48276
31 4JGP PYR 9.67742
32 4FGC PQ0 9.69697
33 1SQL GUN 10.274
34 4RHS SIA SIA GAL 10.6557
35 2FR6 URI 10.9589
36 2FR6 CTN 10.9589
37 1XXR MAN 11.1801
38 4ZGR NGA GAL 11.4943
39 4E03 ADP 14.0777
40 3K6V CIT 14.1553
41 4KJU 1RH 15.1163
42 6DWI HD4 15.2263
43 1XPJ TLA 18.254
44 1G3Q ADP 20.5479
45 3V0H I3P 21.0046
46 5G5G MCN 39.8907
47 3FC4 EDO 42.8571
48 3HRD MCN 44.2424
49 3HRD NIO 44.2424
50 5Y6Q MCN 45.0617
51 1T3Q MCN 47.0238
52 1N62 MCN 48.7952
53 1RM6 PCD 49.6894
Pocket No.: 2; Query (leader) PDB : 1FIQ; Ligand: SAL; 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: 1fiq.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1FIQ; Ligand: FAD; Similar sites found with APoc: 146
This union binding pocket(no: 3) in the query (biounit: 1fiq.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1G51 AMP 2.57143
2 5CX6 CDP 2.73973
3 1V6A TRE 3.01205
4 4A8T PAO 3.24484
5 1K0D GSH 3.46154
6 1Y2W NAG 3.52113
7 5YRJ BGC GLC 3.52113
8 1F0X FAD 3.65297
9 2X1L ADN 3.65297
10 1TV5 ORO 3.65297
11 1E8G FAD 3.75
12 1E8G FCR 3.75
13 3MBI HSX 3.83275
14 2I0K FAD 4.10959
15 4LYA ATP 4.10959
16 1CX4 CMP 4.2623
17 3VPD CIT 4.27046
18 3S6X SIA GAL BGC 4.30769
19 1QK3 5GP 4.56621
20 2GQT FAD 4.85075
21 4XDA RIB 4.85437
22 4P86 5GP 4.91803
23 3DUV KDO 4.96183
24 6HQD SRT 5
25 3ACC 5GP 5.02283
26 5SXS AMP 5.02283
27 5ZQS XYP 5.02283
28 3HQP OXL 5.14286
29 4JZ8 CIT 5.36278
30 4J4V SVR 5.64516
31 6CB2 OLC 5.80205
32 4JLS 3ZE 5.92105
33 2YPI PGA 5.93607
34 2Y7P SAL 5.9633
35 1C3M MAN MAN 6.12245
36 1DKU AP2 6.30915
37 1O5O U5P 6.33484
38 6AR9 3L4 6.39269
39 4UP3 NDP 6.39269
40 3B6C SDN 6.41026
41 5VJN IR8 6.41711
42 5MTE BB2 6.56934
43 3PPQ CHT 6.75241
44 4E28 9MZ 6.76923
45 4JB1 NAP 6.84932
46 4JB1 FAD 6.84932
47 2D09 FLV 6.84932
48 2JFV FLC 6.87285
49 1ZUW DGL 6.98529
50 2OFE NAG 7.04225
51 4Z2S NDG 7.04225
52 4Z2S NAG 7.04225
53 4KYK IMN 7.06522
54 1HGX 5GP 7.10383
55 1H5R THM 7.16724
56 3K8D KDO 7.19697
57 5AE2 FYC 7.30594
58 5AE2 FAD 7.30594
59 3G5K BB2 7.65027
60 4WA2 SIA GAL NAG 7.66129
61 6C0B MLI 7.69231
62 4AUT FAD 7.71429
63 4P8K 38C 7.71429
64 4P8K FAD 7.71429
65 2Q37 3AL 7.73481
66 5XGX DAS DLY 7.76256
67 2UZH IPE 7.87879
68 4P83 U5P 8.21918
69 2DWU DGL 8.21918
70 6APV 3L4 8.33333
71 4N82 FMN 8.42697
72 4RHY 3QG 8.45771
73 1HK8 DGT 8.57143
74 2Q4W FAD 8.6758
75 1DQN IMU 8.6758
76 2OKL BB2 8.6758
77 6G7N DGL 8.6758
78 4XDY HIO 8.6758
79 1XTT U5P 8.7963
80 3GD8 GOL 8.96861
81 3QDY CBS 9.09091
82 3QDX CBS 9.09091
83 3QDV NDG 9.09091
84 3QDW NDG 9.09091
85 3BP1 GUN 9.13242
86 6F5W KG1 9.14286
87 3KIF GDL 9.43396
88 1P19 IMP 9.50226
89 3FXU TSU 9.5082
90 3UEC ALA ARG TPO LYS 9.58904
91 4YSX MLI 9.61539
92 4JGP PYR 9.67742
93 1UPF URF 9.82143
94 5A1S FLC 10
95 1RJW ETF 10.0295
96 2MBR FAD 10.0457
97 2MBR EPU 10.0457
98 2CE7 ADP 10.0457
99 3AB4 THR 10.1124
100 1SW0 PGA 10.5023
101 3BJE R1P 10.5023
102 4PYA 2X3 10.559
103 2D3Y DU 10.9589
104 4USI AKG 11.039
105 1D1Q 4NP 11.1801
106 1RV0 NDG 11.25
107 3QH2 3NM 11.3122
108 1FQK ALF 11.6923
109 2PS1 ORO 11.9469
110 3KL3 GCU 11.9701
111 3R6K FUC GAL GLA 12.1311
112 3OZG SSI 12.3288
113 2UUU FAD 12.3288
114 2UUU PL3 12.3288
115 1LNX URI 12.3457
116 1HSK FAD 12.5767
117 3B6O TMP 12.7854
118 3KO0 TFP 12.8713
119 5W7B MYR 13.4752
120 2NUO BGC 13.9344
121 2NU5 NAG 13.9344
122 2GUD MAN 13.9344
123 2HYR BGC GLC 13.9344
124 2GUC MAN 13.9344
125 2JBH 5GP 14.2222
126 3TAO PGH 14.2322
127 1NX0 ALA LYS ALA ILE ALA 14.4509
128 3CM2 X23 14.6154
129 1PZM 5GP 14.6919
130 4EHQ GBL 14.8649
131 4EAX S12 15
132 2JK0 ASP 15.6923
133 4YEE 4CQ 16.6667
134 1XPJ TLA 18.254
135 1B4B ARG 19.7183
136 4K47 WMP 19.7917
137 1PVC ILE SER GLU VAL 23.2877
138 4BQS K2Q 23.2955
139 1FQJ ALF 23.8095
140 2QN6 GDP 24.2009
141 5G5G FAD 39.8907
142 3HRD FAD 44.2424
143 5Y6Q FAD 45.0617
144 1T3Q FAD 47.0238
145 1N62 FAD 48.7952
146 1RM6 FAD 49.6894
Pocket No.: 4; Query (leader) PDB : 1FIQ; Ligand: FAD; 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: 1fiq.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1FIQ; Ligand: MTE; Similar sites found with APoc: 52
This union binding pocket(no: 5) in the query (biounit: 1fiq.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 5EE7 5MV 2.28311
2 5LQ8 GB 2.48227
3 4OUE IPT 3.19635
4 5YRJ BGC GLC 3.52113
5 3LL5 IP8 3.61446
6 3BY9 SIN 3.65297
7 4B2D SER 4.10959
8 1J71 THR ILE THR SER 4.19162
9 1VBO MAN MAN MAN 4.69799
10 1WRA PC 4.87013
11 1VCO GLN 5.14286
12 3LDW IPE 5.42857
13 1NML CIT 5.47945
14 2VDY HCY 6.39269
15 1LPD ADE 6.39269
16 3B6C SDN 6.41026
17 2P39 SCR 6.45161
18 2J5B TYE 6.84932
19 5I34 GDP 6.85714
20 3PNQ 2HA 7.14286
21 1H5T TYD 7.16724
22 5C9P FUC 7.34908
23 4CCK OGA 7.49465
24 3E4O SIN 7.86885
25 3O2K QRP 8
26 4YDU ADP 8.01688
27 2ZL4 ALA ALA ALA ALA 8.16327
28 1XHL TNE 8.6758
29 5LV1 78T 8.92857
30 6F5W KG1 9.14286
31 2F7A BEZ 9.48276
32 3TUR DGL 10.1045
33 4RHS SIA SIA GAL 10.6557
34 3OTH TYD 10.9589
35 6CI9 F3V 11.1969
36 4ZGR NGA GAL 11.4943
37 1U4J MAN 11.8644
38 4E03 ADP 14.0777
39 3K6V CIT 14.1553
40 4KJU 1RH 15.1163
41 6DWI HD4 15.2263
42 1XPJ TLA 18.254
43 1G3Q ADP 20.5479
44 3V0H I3P 21.0046
45 5G5G MCN 39.8907
46 3FC4 EDO 42.8571
47 3HRD MCN 44.2424
48 3HRD NIO 44.2424
49 5Y6Q MCN 45.0617
50 1T3Q MCN 47.0238
51 1N62 MCN 48.7952
52 1RM6 PCD 49.6894
Pocket No.: 6; Query (leader) PDB : 1FIQ; Ligand: MTE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1fiq.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback