Receptor
PDB id Resolution Class Description Source Keywords
1QX4 1.8 Å EC: 1.6.2.2 STRUCTRUE OF S127P MUTANT OF CYTOCHROME B5 REDUCTASE RATTUS NORVEGICUS METHEMOGLOBINEMIA FLAVIN FLEXIBILITY OXIDOREDUCTASE
Ref.: THE STRUCTURE OF THE S127P MUTANT OF CYTOCHROME B5 REDUCTASE THAT CAUSES METHEMOGLOBINEMIA SHOWS THE AMP MOIETY OF THE FLAVIN OCCUPYING THE SUBSTRATE BINDING SITE BIOCHEMISTRY V. 42 13145 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:301;
B:302;
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
1QX4 1.8 Å EC: 1.6.2.2 STRUCTRUE OF S127P MUTANT OF CYTOCHROME B5 REDUCTASE RATTUS NORVEGICUS METHEMOGLOBINEMIA FLAVIN FLEXIBILITY OXIDOREDUCTASE
Ref.: THE STRUCTURE OF THE S127P MUTANT OF CYTOCHROME B5 REDUCTASE THAT CAUSES METHEMOGLOBINEMIA SHOWS THE AMP MOIETY OF THE FLAVIN OCCUPYING THE SUBSTRATE BINDING SITE BIOCHEMISTRY V. 42 13145 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1QX4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1IB0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1I7P - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3W5H - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 5GV8 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3W2F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 3W2I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 5GV7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 1UMK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 3W2H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 1NDH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 3W2G - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 3W2E - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
11 1QX4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 1IB0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
13 1I7P - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CND - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3W5H - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 5GV8 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 3W2F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 3W2I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 5GV7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1UMK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 3W2H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1NDH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 3W2G - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
11 3W2E - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 2EIX - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 1QX4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 1IB0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 1I7P - 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 : 1QX4; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1qx4.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QX4; Ligand: FAD; Similar sites found: 106
This union binding pocket(no: 2) in the query (biounit: 1qx4.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OSP 2V4 0.0313 0.41407 1.82482
2 3A3B FMN 0.001048 0.48767 2.10526
3 3A3B RBF 0.001598 0.47806 2.10526
4 4L6H HCS 0.03399 0.41325 2.18978
5 4F07 FAD 0.002362 0.43861 2.55474
6 4BS0 6NT 0.01246 0.43123 2.55474
7 3E0M SER HIS MET ALA GLU ILE 0.01841 0.42229 2.55474
8 2AWN ADP 0.04868 0.41499 2.55474
9 3K8L CEX 0.04313 0.40847 2.55474
10 3CYI ATP 0.01699 0.4323 2.72727
11 3IT7 TLA 0.01209 0.42995 2.74725
12 3P13 RIP 0.02179 0.41394 2.77778
13 5UDS ATP 0.02943 0.40771 2.91971
14 2WQN ADP 0.02977 0.40391 2.91971
15 1WQ1 AF3 0.03854 0.40571 3.01205
16 3PA8 621 0.02742 0.4172 3.14961
17 2WE0 UMP 0.0274 0.40932 3.64964
18 2H7C SIA 0.02552 0.41972 4.0146
19 4Q3F TLA 0.007095 0.43627 4.2735
20 3R5W F42 0.02136 0.40126 4.46429
21 1NC2 DOE 0.02863 0.41764 4.65116
22 1NC4 DOF 0.02941 0.41698 4.65116
23 5A07 GDP 0.03008 0.40722 4.74453
24 4QS9 BGC 0.04138 0.4036 4.74453
25 3UEC ALA ARG TPO LYS 0.02849 0.42404 4.79452
26 5E5U 1PS 0.003308 0.47724 5.02513
27 5E5U MLI 0.01275 0.41381 5.02513
28 3TW1 AHN 0.04684 0.40426 5.06329
29 2OG2 MLI 0.001887 0.48416 5.10949
30 3B9Q MLI 0.005528 0.45861 5.10949
31 4RJK PYR 0.0445 0.4122 5.10949
32 3W6X HZP 0.03764 0.41278 5.24017
33 4BWL MN9 0.0435 0.40763 5.26316
34 4FXQ G9L 0.02841 0.41802 5.47445
35 3CF6 SP1 0.0258 0.40044 5.47445
36 1GXU 2HP 0.00702 0.46343 5.49451
37 1EJE FMN 0.004901 0.42776 5.72917
38 1KZL CRM 0.001446 0.47493 5.76923
39 2CJZ PTR 0.02127 0.4244 5.83942
40 5MRH Q9Z 0.02826 0.41243 5.83942
41 5JDC 6JP 0.0415 0.40353 5.83942
42 4CM8 IZ9 0.03502 0.40034 5.83942
43 3G2Y GF4 0.02928 0.42465 6.08365
44 1D8C GLV 0.03328 0.42582 6.20438
45 3E5P PPI 0.02459 0.42504 6.20438
46 5EOO CIT 0.03604 0.41201 6.41509
47 1JJ7 ADP 0.04364 0.40694 6.53846
48 1DDG FAD 0.0002203 0.48051 6.56934
49 2P3V SRT 0.02645 0.41561 6.64062
50 1RV0 DAN 0.0212 0.40456 6.93431
51 2AJH MET 0.03899 0.40671 7.14286
52 3LL5 IP8 0.04258 0.40817 7.22892
53 2DQA NAG NAG NAG 0.03871 0.40152 7.25806
54 2QTZ FAD 0.000005785 0.56842 8.0292
55 2QTZ NAP 0.0001255 0.44355 8.0292
56 3GCM 5GP 0.01737 0.42774 8.0292
57 4ZOW CLM 0.01568 0.40152 8.0292
58 3NOJ PYR 0.03266 0.4219 9.48905
59 1FND A2P 0.0000008778 0.52496 10.828
60 1FND FAD 0.0000008778 0.52496 10.828
61 4NRT 2NG 0.02019 0.42808 10.8365
62 1F20 FAD 0.000004601 0.56047 13.1387
63 1F20 NAP 0.001571 0.46328 13.1387
64 5GXU FAD 0.0001013 0.42782 13.5036
65 4YHB FAD 0.0001727 0.41419 14.2857
66 1QFY NAP 0.00000007707 0.56678 15.5844
67 1QFY FAD 0.00000007707 0.56678 15.5844
68 1TLL FAD 0.00000646 0.43125 15.6934
69 3MHP FAD 0.000004203 0.43382 16.2162
70 1SM4 FAD 0.000002071 0.59642 17.8832
71 3VO1 FAD 0.000002136 0.59578 17.8832
72 5FA6 FAD 0.00003618 0.50301 18.2482
73 5FA6 FMN 0.00003618 0.50301 18.2482
74 5FA6 NAP 0.00003782 0.50301 18.2482
75 3QFS FAD 0.00008017 0.45998 18.2482
76 3QFS NAP 0.00008017 0.43755 18.2482
77 3FJO FAD 0.00001162 0.41539 18.2482
78 1A8P FAD 0.00006555 0.50861 18.6047
79 4B4D FAD 0.00005675 0.50648 18.7023
80 2VNI A2P 0.00002546 0.45874 18.75
81 2VNI FAD 0.00002546 0.45874 18.75
82 3CRZ FAD 0.00004793 0.50972 19.4553
83 3CRZ NAP 0.000001346 0.50697 19.4553
84 5H5J FAD 0.000002798 0.43848 19.708
85 1EP2 FAD 0.001424 0.43775 19.9234
86 4DQL FAD 0.00006729 0.48977 21.8978
87 4DQL NAP 0.00003067 0.45193 21.8978
88 1EWY FAD 0.000004294 0.58847 22.6277
89 2BSA FAD 0.0000001129 0.47896 22.6277
90 2BSA NAP 0.000000117 0.47472 22.6277
91 5VW2 NAP 0.00000009092 0.51718 24.0876
92 5VW2 FDA 0.00000009092 0.51718 24.0876
93 3JQQ A2P 0.000002613 0.50792 26.6423
94 1GAW FAD 0.00000116 0.42971 26.6423
95 3JQQ FAD 0.001007 0.42089 26.6423
96 2RC5 FAD 0.00001154 0.54252 27.0073
97 3OZV FAD 0.0005516 0.43492 27.0073
98 3OZV ECN 0.002352 0.41515 27.0073
99 1N13 AG2 0.0373 0.41147 27.4336
100 4YRY NAD 0.0000003858 0.55685 31.7518
101 4U9U FAD 0.00001224 0.53586 32.1168
102 2XNJ NAP 0.0003128 0.47809 34.9624
103 2XNJ FAD 0.002059 0.42177 34.9624
104 4WQM FAD 0.00001338 0.44034 36.4963
105 1KRH FAD 0.00001274 0.54059 37.5912
106 4G1V FAD 0.0001223 0.42817 40.146
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