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Receptor
PDB id Resolution Class Description Source Keywords
2YYJ 1.66 Å EC: 1.14.13.3 CRYSTAL STRUCTURE OF THE OXYGENASE COMPONENT (HPAB) OF 4- HYDROXYPHENYLACETATE 3-MONOOXYGENASE COMPLEXED WITH FAD ANDH YDROXYPHENYLACETATE THERMUS THERMOPHILUS STRUCTUROME RIKEN SPRING-8 CENTER OXYGNASE COMPONENT 4- HYDROXYPHENYLACETATE 3-MONOOXYGENASE TWO-COMPONENT FLAVIN DIFFUSIBLE MONOOXYGENASE FAD AND A SUBSTRATE COMPLEX OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE OXYGENASE COMPONENT (HPAB) 4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE FROM THERMUS THERMOPHILUS HB8 J.BIOL.CHEM. V. 282 33107 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4HP A:550;
A:551;
Valid;
Valid;
none;
none;
submit data
152.147 C8 H8 O3 c1cc(...
FAD A:500;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
SO4 A:600;
A:601;
A:602;
A:603;
A:604;
A:605;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YYJ 1.66 Å EC: 1.14.13.3 CRYSTAL STRUCTURE OF THE OXYGENASE COMPONENT (HPAB) OF 4- HYDROXYPHENYLACETATE 3-MONOOXYGENASE COMPLEXED WITH FAD ANDH YDROXYPHENYLACETATE THERMUS THERMOPHILUS STRUCTUROME RIKEN SPRING-8 CENTER OXYGNASE COMPONENT 4- HYDROXYPHENYLACETATE 3-MONOOXYGENASE TWO-COMPONENT FLAVIN DIFFUSIBLE MONOOXYGENASE FAD AND A SUBSTRATE COMPLEX OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE OXYGENASE COMPONENT (HPAB) 4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE FROM THERMUS THERMOPHILUS HB8 J.BIOL.CHEM. V. 282 33107 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2YYJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2YYI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2YYL - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 2YYM - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2YYJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2YYI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2YYL - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 2YYM - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2YYJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2YYI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2YYL - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 2YYM - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4HP; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 4HP 1 1
2 ENO 0.625 0.782609
3 HPP 0.545455 0.904762
4 PAC 0.5 0.684211
5 YI6 0.473684 0.75
6 34H 0.459459 0.826087
7 DTY 0.447368 0.642857
8 TYR 0.447368 0.642857
9 DHY 0.432432 0.76
10 IO2 0.422222 0.75
11 3HP 0.421053 0.95
12 3C4 0.410256 0.76
13 PHB 0.40625 0.842105
Ligand no: 2; 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 : 2YYJ; Ligand: 4HP; Similar sites found with APoc: 63
This union binding pocket(no: 1) in the query (biounit: 2yyj.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 1GPM AMP 1.0395
3 3DJL FAD 1.4553
4 3B96 FAD 1.6632
5 3NB0 G6P 1.6632
6 5BSH PRO 1.80505
7 5WJ6 B4A 1.8711
8 5EVY SAL 2.05479
9 5ERM 210 2.20386
10 6A0S NDP 2.40964
11 3V1S 0LH 2.48447
12 3WXL ADP 2.7027
13 3PFD FDA 2.79898
14 5Y02 HBX 2.80374
15 1YUM NCN 2.89256
16 1R2J FAD 3.00546
17 2GWH PCI 3.3557
18 1TKU 5RP 3.43137
19 5MR6 FAD 3.63196
20 1OYJ GSH 3.8961
21 5IDB BMA 4.22535
22 5AHS FAD 4.2394
23 1XDY MTE 4.36242
24 5IFK HPA 5.12821
25 6BR8 PGV 5.15873
26 2DDH HXD 5.1975
27 2DDH FAD 5.1975
28 2HZL PYR 5.47945
29 5H4S RAM 5.6338
30 4O4Z N2O 5.84416
31 2HJ9 AI2 5.88235
32 5V3Y 5V8 5.94406
33 2R0N FAD 6.09137
34 2R0N TGC 6.09137
35 5LX9 OLB 6.18893
36 3W68 4PT 6.39098
37 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.46258
38 3W5N RAM 6.65281
39 3KO0 TFP 6.93069
40 1UKW FAD 7.12401
41 1BUC FAD 7.31071
42 4AP9 1PS 7.46269
43 1DL7 NCH 8.03571
44 1XX4 BAM 8.04598
45 4YMU ATP 8.18182
46 4KCF FMN 9.03084
47 2W90 6PG 9.55414
48 3RV5 DXC 10.1124
49 5ZW7 FAD 11.4428
50 3R7F CP 11.5132
51 3FXU TSU 14.4262
52 5NC9 8SZ 14.9798
53 5URY PAM 15.7534
54 1T0S BML 16.2162
55 5N1P 8GK 17.9612
56 6GMN F4E 18.5185
57 3MPI FAD 18.6398
58 3MPI GRA 18.6398
59 2Y69 CHD 22.973
60 5ZCO CHD 23.2877
61 5W97 CHD 23.2877
62 5Z84 CHD 23.2877
63 1U8V FAD 42.4116
Pocket No.: 2; Query (leader) PDB : 2YYJ; Ligand: 4HP; 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: 2yyj.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2YYJ; Ligand: 4HP; 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: 2yyj.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2YYJ; Ligand: 4HP; 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: 2yyj.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2YYJ; Ligand: 4HP; Similar sites found with APoc: 17
This union binding pocket(no: 5) in the query (biounit: 2yyj.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 4P53 NAI 0.952381
2 4JD3 PLM 1.41643
3 2VVM FAD 1.4553
4 2VVL FAD 1.4553
5 5N7O 69Y 2.71493
6 4U0S ADP 2.90698
7 1P3D ANP 2.94737
8 5MZI FYK 3.2538
9 5IRN ADP 3.5343
10 5UC1 486 4.05405
11 1D5C GDP 4.93827
12 2CJF RP4 5.09554
13 1H9G COA MYR 6.17284
14 2J8C SPO 12.0996
15 2J8C U10 12.0996
16 1Z06 GNP 12.6984
17 1LVW TYD 14.2373
Pocket No.: 6; Query (leader) PDB : 2YYJ; Ligand: 4HP; 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: 2yyj.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2YYJ; Ligand: 4HP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2yyj.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2YYJ; Ligand: 4HP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2yyj.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2YYJ; Ligand: FAD; Similar sites found with APoc: 52
This union binding pocket(no: 9) in the query (biounit: 2yyj.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 1GPM AMP 1.0395
2 3DJL FAD 1.4553
3 3B96 FAD 1.6632
4 3NB0 G6P 1.6632
5 5WJ6 B4A 1.8711
6 5ERM 210 2.20386
7 3V1S 0LH 2.48447
8 3PFD FDA 2.79898
9 5Y02 HBX 2.80374
10 1R2J FAD 3.00546
11 2GWH PCI 3.3557
12 5MR6 FAD 3.63196
13 1CT9 AMP 3.7422
14 1OYJ GSH 3.8961
15 5IDB BMA 4.22535
16 5AHS FAD 4.2394
17 5IFK HPA 5.12821
18 6BR8 PGV 5.15873
19 2DDH HXD 5.1975
20 2DDH FAD 5.1975
21 2HZL PYR 5.47945
22 4O4Z N2O 5.84416
23 2HJ9 AI2 5.88235
24 5V3Y 5V8 5.94406
25 2R0N FAD 6.09137
26 2R0N TGC 6.09137
27 5LX9 OLB 6.18893
28 3W68 4PT 6.39098
29 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.46258
30 3W5N RAM 6.65281
31 1UKW FAD 7.12401
32 1BUC FAD 7.31071
33 4AP9 1PS 7.46269
34 1XX4 BAM 8.04598
35 4YMU ATP 8.18182
36 4KCF FMN 9.03084
37 2W90 6PG 9.55414
38 3RV5 DXC 10.1124
39 5ZW7 FAD 11.4428
40 3FXU TSU 14.4262
41 5NC9 8SZ 14.9798
42 5URY PAM 15.7534
43 1T0S BML 16.2162
44 5N1P 8GK 17.9612
45 6GMN F4E 18.5185
46 3MPI FAD 18.6398
47 3MPI GRA 18.6398
48 2Y69 CHD 22.973
49 5ZCO CHD 23.2877
50 5W97 CHD 23.2877
51 5Z84 CHD 23.2877
52 1U8V FAD 42.4116
Pocket No.: 10; Query (leader) PDB : 2YYJ; 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: 10) in the query (biounit: 2yyj.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2YYJ; 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: 11) in the query (biounit: 2yyj.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2YYJ; 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: 12) in the query (biounit: 2yyj.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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