Receptor
PDB id Resolution Class Description Source Keywords
4WQM 1.62 Å EC: 1.18.1.3 STRUCTURE OF THE TOLUENE 4-MONOOXYGENASE NADH OXIDOREDUCTASE K270S K271S VARIANT PSEUDOMONAS MENDOCINA OXIDOREDUCTASE IRON-SULFUR FERREDOXIN-NAD REDUCTASE ELECTTRANSFER
Ref.: STRUCTURE OF T4MOF, THE TOLUENE 4-MONOOXYGENASE FER OXIDOREDUCTASE. BIOCHEMISTRY V. 54 5980 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FES A:401;
Part of Protein;
none;
submit data
175.82 Fe2 S2 S1[Fe...
BTB A:407;
A:408;
A:406;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
209.24 C8 H19 N O5 C(CO)...
FAD A:402;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
NI A:405;
A:404;
A:409;
A:403;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WQM 1.62 Å EC: 1.18.1.3 STRUCTURE OF THE TOLUENE 4-MONOOXYGENASE NADH OXIDOREDUCTASE K270S K271S VARIANT PSEUDOMONAS MENDOCINA OXIDOREDUCTASE IRON-SULFUR FERREDOXIN-NAD REDUCTASE ELECTTRANSFER
Ref.: STRUCTURE OF T4MOF, THE TOLUENE 4-MONOOXYGENASE FER OXIDOREDUCTASE. BIOCHEMISTRY V. 54 5980 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4WQM - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4WQM - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4WQM - 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 : 4WQM; Ligand: FAD; Similar sites found: 87
This union binding pocket(no: 1) in the query (biounit: 4wqm.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3I7V B4P 0.007498 0.40084 None
2 4F07 FAD 0.005339 0.40893 1.05263
3 4A91 GLU 0.01008 0.41718 1.67785
4 2AWN ADP 0.03322 0.40314 1.84049
5 1NE7 16G 0.0158 0.41739 2.07612
6 3A3B RBF 0.001113 0.47126 2.10526
7 3A3B FMN 0.001118 0.47115 2.10526
8 4NRT 2NG 0.01641 0.42111 2.14724
9 4N14 WR7 0.001589 0.46183 2.2293
10 4HMX FMN 0.008458 0.41416 2.32558
11 4HMX WUB 0.009682 0.40093 2.32558
12 3NIP 16D 0.0177 0.4166 3.06748
13 4DS0 A2G GAL NAG FUC 0.03423 0.40542 3.06748
14 3KDM TES 0.0324 0.40164 3.21101
15 4YHB FAD 0.00001884 0.48378 3.2967
16 2QTZ FAD 0.00000002092 0.65849 3.33952
17 2QTZ NAP 0.0000008261 0.47086 3.33952
18 3BMN AX3 0.001506 0.45031 3.47222
19 3BMQ AX5 0.02283 0.40652 3.47222
20 3JQ7 DX2 0.02989 0.40328 3.47222
21 1VHZ APR 0.01561 0.42273 3.53535
22 2WD7 VGD 0.02816 0.40327 3.73134
23 1KZL CRM 0.0005466 0.48089 3.84615
24 3QDU CBS CBS 0.01956 0.41483 4.1958
25 2F7A BEZ 0.006742 0.43784 4.74138
26 5U75 SIA GAL NDG FUC 0.01246 0.42817 4.7619
27 3FIU POP 0.02612 0.40914 5.22088
28 2OG2 MLI 0.02812 0.40185 5.52147
29 2AJH MET 0.006593 0.43892 5.61225
30 5GXU FAD 0.0000004541 0.52754 5.82822
31 1KQR MNA 0.00574 0.42645 6.14525
32 3R3V FAH 0.03621 0.40004 6.20915
33 2R5A MLZ 0.01249 0.4084 7.16981
34 4ZV1 ARG 0.0154 0.41355 7.29614
35 1T9M FMN 0.004127 0.42091 7.47664
36 5HWK BEZ 0.02081 0.41216 7.91667
37 5E5U MLI 0.01259 0.40792 7.95455
38 3VO1 FAD 0.000000001 0.72816 7.96178
39 1FND FAD 0.00000008466 0.50526 7.96178
40 1FND A2P 0.00000008466 0.50526 7.96178
41 1QFY FAD 0.0000002258 0.60285 8.11688
42 1QFY NAP 0.0000002258 0.60285 8.11688
43 1GAW FAD 0.00000000075 0.74499 8.28025
44 1SM4 FAD 0.000000001147 0.72542 8.44595
45 3MHP FAD 0.000000001669 0.62431 8.44595
46 1PVC ILE SER GLU VAL 0.006993 0.44015 8.82353
47 2QQC AG2 0.01144 0.42643 10.7143
48 1N13 AG2 0.01141 0.42658 11.5044
49 2BSA FAD 0.00000005223 0.43331 12.8713
50 2BSA NAP 0.00000005608 0.42883 12.8713
51 3BY9 SIN 0.007016 0.44213 13.0769
52 2RC8 DSN 0.02135 0.4091 13.2653
53 3FJO FAD 0.0000003005 0.60658 15.0307
54 1DDG FAD 0.0000008056 0.56684 15.0307
55 1TLL FAD 0.000000002181 0.68382 15.3374
56 1F20 FAD 0.00000001809 0.64429 15.3374
57 3QFS NAP 0.000006809 0.4301 15.6442
58 3QFS FAD 0.000006809 0.4301 15.6442
59 4QVB F42 0.00366 0.41262 16.3265
60 4YRY NAD 0.000002012 0.41191 16.6667
61 3JQQ FAD 0.00000182 0.5688 18.6709
62 3JQQ A2P 0.000001451 0.56486 18.6709
63 5VW2 NAP 0.0000004869 0.44531 19.3038
64 5VW2 FDA 0.0000004869 0.44531 19.3038
65 2RC5 FAD 0.000000004189 0.67162 20.7006
66 5O0X FAD 0.000001742 0.60367 21.6495
67 1A8P FAD 0.000000005402 0.66687 25.969
68 4G1V FAD 0.00004334 0.52887 26.3804
69 3CRZ FAD 0.00000000245 0.67295 28.0156
70 3CRZ NAP 0.00000004868 0.50077 28.0156
71 2VNI A2P 0.0000001663 0.48338 28.6765
72 2VNI FAD 0.0000001663 0.48338 28.6765
73 2PIA FMN 0.0000001789 0.60148 29.595
74 4DQL FAD 0.0000003035 0.56128 30.3681
75 4DQL NAP 0.00000134 0.44713 30.3681
76 1EWY FAD 0.0000000004981 0.75333 32.6531
77 5H5J FAD 0.00000001613 0.58938 32.9897
78 4U9U FAD 0.000000005147 0.65936 33.452
79 3OZV FAD 0.000000002604 0.48852 34.3558
80 3OZV ECN 0.0000001185 0.42842 34.3558
81 2XNJ FAD 0.0000005042 0.53304 34.5865
82 2XNJ NAP 0.0000000677 0.46609 34.5865
83 2EIX FAD 0.000002469 0.50229 36.214
84 1QX4 FAD 0.00001338 0.44034 36.4963
85 3W2E NAD 0.0000004803 0.5954 38.0074
86 3W2E FAD 0.0000004803 0.5954 38.0074
87 2CND FAD 0.0000005403 0.58083 38.1481
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