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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: 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 : 4WQM; Ligand: FAD; Similar sites found with APoc: 125
This union binding pocket(no: 1) in the query (biounit: 4wqm.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3I7V B4P None
2 4F07 FAD 1.05263
3 2RCA GLY 1.36986
4 4A91 GLU 1.67785
5 2Q8M AMP 1.84049
6 2AWN ADP 1.84049
7 1GNY XYP XYP XYP XYP XYP 1.96078
8 1NE7 16G 2.07612
9 3A3B RBF 2.10526
10 3A3B FMN 2.10526
11 4NRT 2NG 2.14724
12 4N14 WR7 2.2293
13 4HMX FMN 2.32558
14 4HMX WUB 2.32558
15 5D63 FUC GAL GLA 2.38908
16 3BP1 GUN 2.41379
17 5DEX GLY 2.73973
18 3NIP 16D 3.06748
19 4DS0 A2G GAL NAG FUC 3.06748
20 3KDM TES 3.21101
21 4YHB FAD 3.2967
22 2QTZ FAD 3.33952
23 2QTZ NAP 3.33952
24 3UEC ALA ARG TPO LYS 3.42466
25 3BMN AX3 3.47222
26 3JQ8 DX3 3.47222
27 3BMQ AX5 3.47222
28 3JQ7 DX2 3.47222
29 3JQG AX6 3.47222
30 3BMO AX4 3.47222
31 1VHZ APR 3.53535
32 2WD7 VGD 3.73134
33 1KZL CRM 3.84615
34 3R7F CP 3.94737
35 6BXL SAM 3.98773
36 3F6R FMN 4.05405
37 3QDY CBS 4.1958
38 3QDV NDG 4.1958
39 3QDU CBS CBS 4.1958
40 3QDW NDG 4.1958
41 3QDX CBS 4.1958
42 2ASF CIT 4.37956
43 1US2 XYP XYP XYP XYP 4.60123
44 2F7A BEZ 4.74138
45 5U75 SIA GAL NDG FUC 4.7619
46 4ZDM GLY 4.98084
47 3FIU POP 5.22088
48 4LO6 SIA GAL 5.52147
49 2OG2 MLI 5.52147
50 2AJH MET 5.61225
51 6EBQ FMN 5.625
52 5GXU FAD 5.82822
53 5KBF CMP 5.98007
54 1KQR MNA 6.14525
55 3R3V FAH 6.20915
56 4G6I RS3 6.66667
57 3E4O SIN 6.88525
58 3KO0 TFP 6.93069
59 6GEH FAD 7.03125
60 2R5A MLZ 7.16981
61 4ZV1 ARG 7.29614
62 1T9M FMN 7.47664
63 3CB0 FMN 7.51445
64 5HWK BEZ 7.91667
65 5E5U MLI 7.95455
66 3VO1 FAD 7.96178
67 1FND FAD 7.96178
68 1FND A2P 7.96178
69 1QFY FAD 8.11688
70 1QFY NAP 8.11688
71 1GAW FAD 8.28025
72 1SM4 FAD 8.44595
73 3MHP FAD 8.44595
74 1PVC ILE SER GLU VAL 8.82353
75 2QQC AG2 10.7143
76 1N13 AG2 11.5044
77 2BSA FAD 12.8713
78 2BSA NAP 12.8713
79 3BY9 SIN 13.0769
80 2RC8 DSN 13.2653
81 3FJO FAD 15.0307
82 1DDG FAD 15.0307
83 1TLL FAD 15.3374
84 1F20 FAD 15.3374
85 5FA6 NAP 15.6442
86 5FA6 FMN 15.6442
87 5FA6 FAD 15.6442
88 3QFS FAD 15.6442
89 3QFS NAP 15.6442
90 4QVB F42 16.3265
91 4YRY FAD 16.6667
92 4YRY NAD 16.6667
93 3JQQ A2P 18.6709
94 3JQQ FAD 18.6709
95 5VW2 FDA 19.3038
96 5VW2 NAP 19.3038
97 1OUK 084 20.2454
98 2RC5 FAD 20.7006
99 5O0X FAD 21.6495
100 5JCA FAD 25
101 1A8P FAD 25.969
102 4G1V FAD 26.3804
103 3CRZ FAD 28.0156
104 3CRZ NAP 28.0156
105 2VNI A2P 28.6765
106 2VNI FAD 28.6765
107 2PIA FMN 29.595
108 4DQL FAD 30.3681
109 4DQL NAP 30.3681
110 5YLY FAD 32.5342
111 1EWY FAD 32.6531
112 5H5J FAD 32.9897
113 4U9U FAD 33.452
114 1EP2 FAD 33.7165
115 3OZV FAD 34.3558
116 3OZV ECN 34.3558
117 2XNJ FAD 34.5865
118 2XNJ NAP 34.5865
119 4B4D FAD 35.4962
120 2EIX FAD 36.214
121 1QX4 FAD 36.4963
122 3W2E FAD 38.0074
123 3W2E NAD 38.0074
124 2CND FAD 38.1481
125 5OGX FAD 46.6258
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