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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 318 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 280 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 6 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: 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JR8; Ligand: FAD; Similar sites found with APoc: 183
This union binding pocket(no: 1) in the query (biounit: 1jr8.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4V1F BQ1 None
2 4RJD TFP None
3 1HBK MYR None
4 1HBK COA None
5 4F4S EFO None
6 4WG0 CHD None
7 3KPE TM3 None
8 4DE3 DN8 None
9 1UUY PPI None
10 5MT9 SRO None
11 2CB8 MYA None
12 3N7H DE3 None
13 3B6C SDN None
14 4DDY DN6 None
15 3L1N PLM None
16 2RKN LP3 None
17 5NNT DPV None
18 5FS0 5JC None
19 4A7W GTP None
20 4MRP GSH 1.7094
21 4O4Z N2O 1.7094
22 2GJ5 VD3 1.7094
23 5V3Y 5V8 2.5641
24 2Q4X HMH 2.5641
25 3B9Z CO2 2.5641
26 4URN NOV 2.5641
27 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.5641
28 5LX9 OLB 2.5641
29 3ZQE DXC 2.5641
30 5LWY OLB 2.5641
31 2GJ3 FAD 2.5641
32 2WOR 2AN 3
33 4TV1 36M 3.4188
34 4RW3 SHV 3.4188
35 1YC4 43P 3.4188
36 5UGW GSH 3.4188
37 4MGD 27N 3.4188
38 5DXE EST 3.4188
39 4MG8 27J 3.4188
40 5HYR EST 3.4188
41 2QA8 GEN 3.4188
42 5WGD EST 3.4188
43 3UUD EST 3.4188
44 2UW1 GVM 3.4188
45 4MGA 27L 3.4188
46 5WGQ EST 3.4188
47 4TUZ 36J 3.4188
48 5AAV GW5 3.4188
49 1I0B PEL 4.2735
50 5NM7 GLY 4.2735
51 3AI3 SOE 4.2735
52 5UC4 83S 4.2735
53 5AZC PGT 4.2735
54 4LY9 1YY 4.2735
55 4WGF HX2 4.2735
56 2Q1H AS4 4.2735
57 3D72 FAD 4.2735
58 3P0K FAD 5.12821
59 1NF8 BOG 5.12821
60 3VRV YSD 5.12821
61 5OLK DTP 5.12821
62 2Q2Y MKR 5.12821
63 2Q2Y ADP 5.12821
64 3B99 U51 5.12821
65 4I90 CHT 5.12821
66 2D24 XYS XYS 5.12821
67 4OB6 S2T 5.12821
68 2GWH PCI 5.98291
69 5V4R MGT 5.98291
70 5CX6 CDP 5.98291
71 3I9U DTU 5.98291
72 2D5X L35 5.98291
73 1DB1 VDX 5.98291
74 3KP6 SAL 5.98291
75 4A4Z ANP 5.98291
76 1SBR VIB 5.98291
77 3BJE URA 5.98291
78 3U1T MLI 5.98291
79 1ZPD CIT 5.98291
80 4ZGM 32M 5.98291
81 3F8C HT1 5.98291
82 3X01 AMP 6.83761
83 4RYV ZEA 6.83761
84 2E3N 6CM 6.83761
85 2E2R 2OH 6.83761
86 2P4Y C03 6.83761
87 6GMN F4E 6.83761
88 4X8D AVI 6.83761
89 3KFC 61X 6.83761
90 3IS2 FAD 6.83761
91 3AHQ FAD 7.69231
92 2BHW NEX 7.69231
93 3FAL LO2 7.69231
94 4IA6 EIC 7.69231
95 3ZLR X0B 7.69231
96 3GF4 UPG 7.69231
97 5WL1 D3D 7.69231
98 5WL1 CUY 7.69231
99 6AP8 BNY 7.69231
100 3GF4 FAD 7.69231
101 2AZ3 CDP 7.69231
102 1ZED PNP 7.69231
103 1NU4 MLA 8.24742
104 4URX FK1 8.54701
105 6BVM EBV 8.54701
106 6BVK EAV 8.54701
107 5C9J DAO 8.54701
108 3HP9 CF1 8.54701
109 1TV5 N8E 8.54701
110 1GNI OLA 8.54701
111 6D59 FVJ 8.54701
112 6D5H FV7 8.54701
113 5ERM 210 8.54701
114 6D5L FW7 8.54701
115 1UO4 PIH 8.82353
116 6CB2 OLC 9.40171
117 5C1M OLC 9.40171
118 1YYE 196 9.40171
119 1FX8 BOG 9.40171
120 1XVB 3BR 9.40171
121 3OLL EST 9.40171
122 1U3R 338 9.40171
123 2I0G I0G 9.40171
124 4J24 EST 9.40171
125 4MO2 FAD 9.40171
126 4MO2 FDA 9.40171
127 5DJU FMN 9.83607
128 1M2Z BOG 10.2564
129 2WR1 NAG 10.2564
130 3NB0 G6P 10.2564
131 4LSJ LSJ 10.2564
132 6D28 NEC 10.2564
133 2IDO TMP 10.2564
134 2XRH NIO 11
135 5OCA 9QZ 11.1111
136 2BCG GER 11.1111
137 5LGA 6VH 11.1111
138 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 11.1111
139 2A9G ARG 11.1111
140 3RV5 DXC 11.236
141 5MWE TCE 11.4286
142 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 11.9658
143 1DTL BEP 11.9658
144 1R6N 434 11.9658
145 3QUZ QUV 11.9658
146 3EE4 MYR 11.9658
147 2HHP FLC 12.8205
148 1E4I NFG 12.8205
149 5IUY BOG 12.8205
150 4OGQ 7PH 13.6752
151 3TDC 0EU 13.6752
152 3M31 FAD 13.6752
153 5DKK FMN 13.6752
154 4V3I ASP LEU THR ARG PRO 13.6752
155 6F6E PLM 13.6752
156 3R9V DXC 14.5299
157 1GXO ADA ADA ADA 14.5299
158 3UST FAD 15.3846
159 2VDY HCY 15.3846
160 1RVX NAG 15.3846
161 5W7B MYR 16.2393
162 5LD8 6U5 16.2393
163 5TVI MYR 17.3913
164 2Y69 CHD 17.4419
165 4XCP PLM 18.8034
166 5KAU RHQ 18.8034
167 4YSX E23 18.8034
168 3QCP FAD 21.3675
169 6BR8 6OU 21.3675
170 6BR8 PGV 21.3675
171 3RY9 1CA 21.3675
172 6BR9 PGV 22.2222
173 6BR9 6OU 22.2222
174 3LLI FAD 23.0769
175 2JHP GUN 26.4957
176 3T58 FAD 28.2051
177 5M36 9SZ 29.9145
178 5M37 9SZ 29.9145
179 3GWN FAD 32.4561
180 5Z84 CHD 32.6087
181 5ZCO CHD 32.6087
182 5W97 CHD 32.6087
183 3GWL FAD 33.0189
Pocket No.: 2; Query (leader) PDB : 1JR8; Ligand: FAD; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 1jr8.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5MT9 ARG None
2 3Q8U ADP None
3 3K0T BGC None
4 1JAY F42 None
5 2F2G HMH 2.5641
6 3AJ6 NGA 2.5641
7 3O01 DXC 2.5641
8 2XN5 FUN 3.4188
9 4RW3 TDA 3.4188
10 2QE4 JJ3 3.4188
11 2QZO KN1 3.4188
12 5HCV 60R 3.4188
13 4G86 BNT 4.2735
14 1MID LAP 4.3956
15 1LTT GAL BGC 4.85437
16 1Y75 NAG 5.12821
17 3H2K BOG 5.12821
18 6DIO CIT 5.12821
19 5X3R 7Y3 5.98291
20 4URS C2E 5.98291
21 5Y79 3PG 6.83761
22 3W5N RAM 7.69231
23 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 7.69231
24 3LN0 52B 7.69231
25 5IM3 DTP 7.69231
26 3FAL REA 7.69231
27 6H8S FSZ 7.69231
28 2WPF FAD 8.54701
29 4DOL PLM 8.54701
30 2V57 PRL 8.54701
31 4M52 M52 8.54701
32 2V5E SCR 11.1111
33 5LXT GDP 11.9658
34 4IGH 1EA 11.9658
35 4IGH ORO 11.9658
36 4IGH FMN 11.9658
37 4OKD GLC GLC GLC 13.6752
38 4F06 PHB 13.6752
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