Receptor
PDB id Resolution Class Description Source Keywords
1JR8 1.5 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF ERV2P SACCHAROMYCES CEREVISIAE FAD SULFHYDRYL OXIDASE HELICAL BUNDLE CXXC OXIDOREDUCTASE
Ref.: A NEW FAD-BINDING FOLD AND INTERSUBUNIT DISULFIDE SHUTTLE IN THE THIOL OXIDASE ERV2P. NAT.STRUCT.BIOL. V. 9 61 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:335;
B:334;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JR8 1.5 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF ERV2P SACCHAROMYCES CEREVISIAE FAD SULFHYDRYL OXIDASE HELICAL BUNDLE CXXC OXIDOREDUCTASE
Ref.: A NEW FAD-BINDING FOLD AND INTERSUBUNIT DISULFIDE SHUTTLE IN THE THIOL OXIDASE ERV2P. NAT.STRUCT.BIOL. V. 9 61 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1JR8 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1JRA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 1JR8 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1JRA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3U2M - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3U2L - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3O55 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 2HJ3 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 1JR8 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 1JRA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 3MBG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 3U5S - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1OQC - 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JR8; Ligand: FAD; Similar sites found: 81
This union binding pocket(no: 1) in the query (biounit: 1jr8.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F4S EFO 0.004405 0.44455 None
2 2CB8 MYA 0.01511 0.4205 None
3 3B6C SDN 0.01869 0.41205 None
4 3L1N PLM 0.02173 0.40864 None
5 2RKN LP3 0.01254 0.40453 None
6 4A7W GTP 0.03675 0.40208 None
7 4MRP GSH 0.01919 0.42841 1.7094
8 2Q4X HMH 0.009879 0.42969 2.5641
9 3B9Z CO2 0.02126 0.42783 2.5641
10 4URN NOV 0.01419 0.41826 2.5641
11 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01977 0.41609 2.5641
12 5LX9 OLB 0.008195 0.41319 2.5641
13 5LWY OLB 0.009075 0.41112 2.5641
14 4RW3 SHV 0.002928 0.45078 3.4188
15 4TV1 36M 0.00381 0.4478 3.4188
16 4MGA 27L 0.004667 0.44724 3.4188
17 5UGW GSH 0.006629 0.42351 3.4188
18 4MGD 27N 0.004941 0.42348 3.4188
19 5DXE EST 0.006163 0.41898 3.4188
20 5HYR EST 0.0068 0.41699 3.4188
21 4MG8 27J 0.006828 0.4169 3.4188
22 2QA8 GEN 0.007212 0.41579 3.4188
23 4TUZ 36J 0.009155 0.40724 3.4188
24 1I0B PEL 0.004711 0.45064 4.2735
25 3P0K FAD 0.000001029 0.55366 5.12821
26 1NF8 BOG 0.00489 0.45395 5.12821
27 2Q2Y MKR 0.006123 0.41705 5.12821
28 2Q2Y ADP 0.006469 0.41705 5.12821
29 4I90 CHT 0.02065 0.41444 5.12821
30 2D24 XYS XYS 0.01724 0.40177 5.12821
31 5V4R MGT 0.007979 0.4472 5.98291
32 3I9U DTU 0.004376 0.44322 5.98291
33 5CX6 CDP 0.008087 0.4338 5.98291
34 1DB1 VDX 0.005939 0.41192 5.98291
35 3KP6 SAL 0.04104 0.40954 5.98291
36 4A4Z ANP 0.015 0.40843 5.98291
37 1SBR VIB 0.02417 0.40623 5.98291
38 3BJE URA 0.02449 0.40532 5.98291
39 4ZGM 32M 0.02175 0.40408 5.98291
40 2E2R 2OH 0.005731 0.41497 6.83761
41 4X8D AVI 0.02888 0.40496 6.83761
42 3AHQ FAD 0.00004737 0.48531 7.69231
43 3HP9 CF1 0.002333 0.46828 8.54701
44 1TV5 N8E 0.006555 0.43563 8.54701
45 5ERM 210 0.03098 0.40275 8.54701
46 1YYE 196 0.005348 0.42187 9.40171
47 3OLL EST 0.006706 0.41343 9.40171
48 2I0G I0G 0.01829 0.40573 9.40171
49 4J24 EST 0.01758 0.40122 9.40171
50 5DJU FMN 0.005379 0.40713 9.83607
51 1M2Z BOG 0.0001736 0.55926 10.2564
52 2WR1 NAG 0.0001057 0.50423 10.2564
53 2IDO TMP 0.02252 0.41218 10.2564
54 1QY8 RDI 0.01057 0.40438 10.2564
55 2XRH NIO 0.01642 0.41533 11
56 5OCA 9QZ 0.003953 0.45415 11.1111
57 3RV5 DXC 0.004085 0.40303 11.236
58 5MWE TCE 0.01986 0.41067 11.4286
59 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.009553 0.44092 11.9658
60 3EE4 MYR 0.003607 0.40304 11.9658
61 4IGH ORO 0.03318 0.40239 11.9658
62 4IGH 1EA 0.03318 0.40239 11.9658
63 4IGH FMN 0.03318 0.40239 11.9658
64 2HHP FLC 0.0008431 0.4733 12.8205
65 1E4I NFG 0.003903 0.42535 12.8205
66 3TDC 0EU 0.01227 0.46291 13.6752
67 3M31 FAD 0.0004745 0.43781 13.6752
68 5DKK FMN 0.002712 0.41988 13.6752
69 4V3I ASP LEU THR ARG PRO 0.03605 0.40337 13.6752
70 3R9V DXC 0.0005933 0.42278 14.5299
71 1GXO ADA ADA ADA 0.03078 0.40486 14.5299
72 3UST FAD 0.000008347 0.48568 15.3846
73 2VDY HCY 0.01867 0.41507 15.3846
74 4YSX E23 0.01872 0.41201 18.8034
75 3QCP FAD 0.000000004805 0.61312 21.3675
76 3RY9 1CA 0.01073 0.40064 21.3675
77 3LLI FAD 0.000000003437 0.6074 23.0769
78 2JHP GUN 0.008836 0.41447 26.4957
79 3T58 FAD 0.0000000002743 0.62174 28.2051
80 3GWN FAD 0.0000000006887 0.70207 32.4561
81 3GWL FAD 0.0000113 0.49309 33.0189
Pocket No.: 2; Query (leader) PDB : 1JR8; 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: 1jr8.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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