Receptor
PDB id Resolution Class Description Source Keywords
1VDV 1.98 Å EC: 1.17.1.4_1.17.3.2 BOVINE MILK XANTHINE DEHYDROGENASE Y-700 BOUND FORM BOS TAURUS XANTHINE OXIDOREDUCTASE Y-700 INHIBITOR OXIDOREDUCTASE
Ref.: Y-700 [1-[3-CYANO-4-(2,2-DIMETHYLPROPOXY)PHENYL]-1H PYRAZOLE-4-CARBOXYLIC ACID]: A POTENT XANTHINE OXIDOREDUCTASE INHIBITOR WITH HEPATIC EXCRETION J.PHARMACOL.EXP.THER. V. 311 519 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
20168_20169_20170_20171_ A:3004;
Invalid;
none;
submit data n/a n/a n/a n/a
20351_20352_20353_20354_ B:4004;
Invalid;
none;
submit data n/a n/a n/a n/a
ACY A:5201;
B:5202;
Invalid;
Invalid;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
CA A:5301;
A:5304;
B:5302;
B:5303;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
FAD A:3005;
B:4005;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
FES A:3001;
A:3002;
B:4001;
B:4002;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
GOL A:5001;
A:5002;
A:5003;
A:5004;
A:5005;
A:5006;
A:5011;
A:5016;
A:5017;
A:5018;
A:5019;
B:5007;
B:5008;
B:5009;
B:5012;
B:5013;
B:5014;
B:5015;
B:5020;
B:5021;
B:5022;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MTE A:3003;
B:4003;
Valid;
Valid;
none;
none;
submit data
395.352 C10 H14 N5 O6 P S2 C([C@...
YSH A:5101;
B:5102;
Valid;
Valid;
none;
none;
submit data
299.324 C16 H17 N3 O3 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1V97 1.94 Å EC: 1.17.1.4_1.17.3.2 CRYSTAL STRUCTURE OF BOVINE MILK XANTHINE DEHYDROGENASE FYX- FORM BOS TAURUS XANTHINE DEHYDROGENASE MOLYBDOPTERIN FYX-051 REACTION INTERMEDIATE OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF XANTHINE OXIDOREDUCTASE DU CATALYSIS: IMPLICATIONS FOR REACTION MECHANISM AND INHIBITION. PROC.NATL.ACAD.SCI.USA V. 101 7931 2004
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1V97 Kd = 5.3 nM 20161_20162_20163_20164_ FYX n/a n/a
2 3BDJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3UNC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1FO4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 3UNA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 3AX9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1VDV - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 3AX7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 3AMZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 3AM9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 3UNI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1V97 Kd = 5.3 nM 20161_20162_20163_20164_ FYX n/a n/a
2 3BDJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3UNC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1FO4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 3UNA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 3AX9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1VDV - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 3AX7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 3AMZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 3AM9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 3UNI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 3AN1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 4YRW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 4YTZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 4YTY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
16 4YSW - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 2E3T - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1V97 Kd = 5.3 nM 20161_20162_20163_20164_ FYX n/a n/a
2 3BDJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3UNC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1FO4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 3UNA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 3AX9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1VDV - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 3AX7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 3AMZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 3AM9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 3UNI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 3AN1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 4YRW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 4YTZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 4YTY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
16 4YSW - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 2E3T - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
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: YSH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 YSH 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1V97; Ligand: FAD; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 1v97.bio1) has 57 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AE2 FAD 0.001065 0.40159 1.51976
2 5AE2 FYC 0.001065 0.40159 1.51976
3 2X1L ADN 0.04652 0.41457 2.29008
4 4JB1 FAD 0.00002542 0.4278 2.35294
5 4JB1 NAP 0.00002202 0.4278 2.35294
6 1HGX 5GP 0.03264 0.42676 2.73224
7 3MBI HSX 0.03741 0.42343 3.13589
8 1E8G FCR 0.003069 0.40388 3.75
9 1E8G FAD 0.003466 0.40021 3.75
10 2MBR FAD 0.0002797 0.408 4.11765
11 4BQS K2Q 0.03871 0.4226 4.54545
12 2FVK DUC 0.04725 0.42225 4.65116
13 2GQT FAD 0.0001158 0.41405 4.85075
14 1HSK FAD 0.00004784 0.48496 5.21472
15 4P8K FAD 0.0007505 0.40986 5.625
16 1DQN IMU 0.02613 0.43217 6.95652
17 4GV8 DUP 0.04628 0.40531 7.69231
18 2OFD NGA 0.03046 0.43087 7.74648
19 5JSQ 6MS 0.001988 0.48401 8.33333
20 1PZM 5GP 0.0193 0.43951 9.95261
21 2DTJ THR 0.04347 0.4162 10.1124
22 1D1Q 4NP 0.03482 0.42862 11.1801
23 1XTT U5P 0.03663 0.41056 16.2037
24 5G5G FAD 0.00000000006539 0.56101 41.5301
25 3HRD FAD 0.000000000007392 0.58355 44.2424
26 1T3Q FAD 0.00000000001354 0.55958 47.0238
27 1N62 FAD 0.0000000002244 0.53588 49.3976
28 1RM6 FAD 0.0000000004405 0.65021 49.6894
Pocket No.: 2; Query (leader) PDB : 1V97; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1v97.bio1) has 56 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1V97; Ligand: MTE; Similar sites found: 14
This union binding pocket(no: 3) in the query (biounit: 1v97.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BG4 ARG 0.03027 0.4214 3.08989
2 3R4S SLB 0.04873 0.42088 3.61174
3 1RZM E4P 0.04061 0.4097 4.43787
4 3OTH TYD 0.02989 0.40398 4.61165
5 3KV5 OGA 0.03662 0.41244 5.94262
6 4OWK NGA 0.03835 0.42465 7.24638
7 2ZL4 ALA ALA ALA ALA 0.0347 0.41575 8.16327
8 1NC4 DOF 0.0488 0.40988 16.7421
9 3FC4 EDO 0.00000000006632 0.66786 38.5888
10 5G5G MCN 0.00000006065 0.52716 41.5301
11 3HRD MCN 0.0000001331 0.50654 44.2424
12 1T3Q MCN 0.00000001728 0.5392 47.0238
13 1N62 MCN 0.0000000316 0.53709 49.3976
14 1RM6 PCD 0.00000001533 0.57294 49.6894
Pocket No.: 4; Query (leader) PDB : 1V97; Ligand: MTE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1v97.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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