Receptor
PDB id Resolution Class Description Source Keywords
1RM6 1.6 Å EC: 1.3.99.20 STRUCTURE OF 4-HYDROXYBENZOYL-COA REDUCTASE FROM THAUERA AROMATICA THAUERA AROMATICA XANTHINE OXIDASE FAMILY DIMER HETEROTRIMERS (A B C)2 OXIDOREDUCTASE
Ref.: STRUCTURE OF A XANTHINE OXIDASE-RELATED 4-HYDROXYBENZOYL-COA REDUCTASE WITH AN ADDITIONAL [4FE-4S] CLUSTER AND AN INVERTED ELECTRON FLOW STRUCTURE V. 12 2249 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:770;
D:770;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
EPE A:930;
A:932;
A:933;
D:931;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
FAD B:900;
E:900;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
FES C:907;
C:908;
F:907;
F:908;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
K D:771;
Part of Protein;
none;
submit data
39.098 K [K+]
NA A:771;
D:772;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
PCD A:920;
D:920;
Valid;
Valid;
none;
none;
submit data
844.471 C19 H26 Mo N8 O16 P2 S2 C1=CN...
SF4 B:910;
E:910;
Part of Protein;
Part of Protein;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
SO4 D:773;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RM6 1.6 Å EC: 1.3.99.20 STRUCTURE OF 4-HYDROXYBENZOYL-COA REDUCTASE FROM THAUERA AROMATICA THAUERA AROMATICA XANTHINE OXIDASE FAMILY DIMER HETEROTRIMERS (A B C)2 OXIDOREDUCTASE
Ref.: STRUCTURE OF A XANTHINE OXIDASE-RELATED 4-HYDROXYBENZOYL-COA REDUCTASE WITH AN ADDITIONAL [4FE-4S] CLUSTER AND AN INVERTED ELECTRON FLOW STRUCTURE V. 12 2249 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SB3 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1RM6 - 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 1 families.
1 1SB3 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1RM6 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SB3 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1RM6 - 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: PCD; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 PCD 1 1
2 CDP 0.517857 0.781609
3 CTP 0.517544 0.781609
4 C2G 0.512605 0.772727
5 MCN 0.496403 0.909091
6 C5G 0.488 0.784091
7 CDM 0.48 0.731183
8 7XL 0.475 0.764045
9 CXY 0.472441 0.784091
10 C 0.464286 0.770115
11 C5P 0.464286 0.770115
12 CAR 0.464286 0.770115
13 CDC 0.460317 0.683673
14 1AA 0.444444 0.818182
15 2AA 0.434483 0.694444
16 CDP MG 0.425 0.752809
17 91P 0.42069 0.855556
18 C C 0.414062 0.770115
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RM6; Ligand: PCD; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 1rm6.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Z4T C5P 0.01262 0.43281 3.50195
2 2ZOF BES 0.01555 0.4077 3.7037
3 3QIN P1Y 0.02009 0.4217 4
4 4YG6 GAL NAG 0.02187 0.41112 4.90798
5 3WWC BUA 0.04839 0.40996 4.93827
6 1Z82 G3H 0.03396 0.41785 5.07463
7 1Z82 G3P 0.04298 0.41215 5.07463
8 1RL4 BRR 0.02724 0.42316 5.85106
9 5IKI A9H 0.04193 0.40892 6.8323
10 4UP4 NDG 0.03548 0.40312 6.8323
11 2VZ6 FEF 0.02863 0.41056 7.02875
12 5IFK HPA 0.0482 0.40756 7.45342
13 4X1Z FUC GAL NDG 0.03423 0.40406 7.45342
14 3GJ0 GDP 0.04991 0.40131 7.45342
15 1NF8 ISC 0.03691 0.40485 7.72947
16 4AG5 ADP 0.04858 0.41075 8.69565
17 3KYG 5GP 5GP 0.01758 0.41446 8.81057
18 1GOJ ADP 0.01321 0.44884 9.29577
19 4XDY HIO 0.03702 0.41998 9.31677
20 2ON5 GSH 0.03579 0.41658 9.70874
21 4P5E N6P 0.01214 0.40973 9.86842
22 5L3S G 0.01547 0.43416 10.1351
23 4CJN QNZ 0.04176 0.40876 10.1852
24 2YIP YIO 0.04233 0.40256 12.3188
25 3W9K MYR 0.02146 0.41351 15.8273
26 3OCP CMP 0.04382 0.40432 15.8273
27 5M45 AMP 0.02716 0.40516 16.1491
28 3GDH SAH 0.01007 0.40513 16.1491
29 4WNP 3RJ 0.03022 0.40935 26.087
30 1WAP TRP 0.02117 0.41381 37.3333
31 3NRZ MTE 0.00000000003294 0.8057 49.6894
32 3NRZ HPA 0.0000000007864 0.66566 49.6894
33 1FIQ MTE 0.0000000001521 0.58343 49.6894
34 1FIQ SAL 0.0000000003772 0.58343 49.6894
35 1V97 MTE 0.00000001533 0.57294 49.6894
Pocket No.: 2; Query (leader) PDB : 1RM6; Ligand: FAD; Similar sites found: 57
This union binding pocket(no: 2) in the query (biounit: 1rm6.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5JSQ 6MS 0.01894 0.4198 3.7037
2 1PZM 5GP 0.01203 0.43817 3.79147
3 2ZTG A5A 0.01958 0.40898 4.32099
4 5TE1 7A2 0.02381 0.42223 4.34783
5 1GXU 2HP 0.006988 0.40282 4.3956
6 5DMZ ADP 0.02988 0.40011 4.65753
7 1G8S MET 0.01133 0.44868 4.78261
8 3R3V FAH 0.03984 0.41311 4.90196
9 2I0K FAD 0.000005405 0.46923 4.96894
10 1KPG 16A 0.02752 0.40185 5.22648
11 4P8K FAD 0.000001579 0.46422 6.21118
12 4P8K 38C 0.000001579 0.46422 6.21118
13 2Q4W FAD 0.000008833 0.45903 6.21118
14 4IEE AGS 0.03958 0.41028 6.21118
15 1JI0 ATP 0.04688 0.41004 6.21118
16 5N18 8HZ 0.01314 0.44135 6.42202
17 3F81 STT 0.008602 0.41908 6.55738
18 4P83 U5P 0.01115 0.43562 6.59341
19 4UP4 GAL NAG 0.03163 0.42077 6.8323
20 3W8X FAD 0.0006172 0.41973 6.8323
21 5AEW BNL 0.04482 0.41113 6.91489
22 2VZ6 FEF 0.04672 0.40284 7.02875
23 3LE7 ADE 0.0419 0.41255 7.45342
24 2PHR MAN MAN BMA MAN 0.01932 0.42712 7.53968
25 3EHG ATP 0.03859 0.40385 7.8125
26 1E8G FAD 0.00005585 0.45321 8.07453
27 1E8G FCR 0.00005393 0.4525 8.07453
28 4WZ6 ATP 0.03765 0.41756 8.07453
29 2MBR FAD 0.00002908 0.47612 8.69565
30 2MBR EPU 0.00005882 0.4643 8.69565
31 5GVR LMR 0.001892 0.49481 8.97436
32 1HSK FAD 0.000001077 0.52752 9.20245
33 1W7J ADP BEF 0.02102 0.4075 9.27152
34 1GOJ ADP 0.0266 0.42606 9.29577
35 4JB1 FAD 0.000006754 0.492 9.41177
36 4JB1 NAP 0.000006244 0.492 9.41177
37 1IK4 PGH 0.01752 0.42153 10.5263
38 2GQT FAD 0.000007207 0.49443 10.8209
39 4PPF FLC 0.02 0.43687 11.1801
40 5A7C 5D4 0.04245 0.41175 11.5044
41 1F0X FAD 0.00000197 0.49356 11.8012
42 4U60 SIA GAL NGA 0.02228 0.42615 11.8012
43 4U60 SIA 0.02973 0.41877 11.8012
44 2YIP YIO 0.01973 0.43238 12.3188
45 4YSX MLI 0.01125 0.44386 12.8205
46 4AUT FAD 0.0000009858 0.50355 13.2716
47 1ZN7 HSX 0.003884 0.45954 13.6646
48 2UUU PL3 0.0000008423 0.52843 14.9068
49 2UUU FAD 0.0000008423 0.52843 14.9068
50 3B9Q MLI 0.04294 0.4094 14.9068
51 4ZNO SUC 0.0287 0.4059 14.9068
52 5SXS NIZ 0.02735 0.41915 22.9814
53 5E5U MLI 0.0000475 0.51018 23.6025
54 1ZOY UQ1 0.01045 0.44555 37.8641
55 1V97 FAD 0.0000000004405 0.65021 49.6894
56 3NRZ FAD 0.000000008424 0.60407 49.6894
57 1FIQ FAD 0.000000001307 0.58127 49.6894
Pocket No.: 3; Query (leader) PDB : 1RM6; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1rm6.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1RM6; Ligand: PCD; 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: 1rm6.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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