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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 (16)
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....
16 5YLY - 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 : 1QX4; Ligand: FAD; Similar sites found with APoc: 96
This union binding pocket(no: 1) in the query (biounit: 1qx4.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5G6U TRP 1.14943
2 4OSP 2V4 1.82482
3 1BZL GCG 1.82482
4 3A3B FMN 2.10526
5 3A3B RBF 2.10526
6 1NE7 16G 2.18978
7 3ZZH NLG 2.28013
8 4PTN GXV 2.55474
9 5LJW ANP 2.55474
10 1RJW ETF 2.55474
11 3P13 RIP 2.77778
12 2RAB FAD 2.91971
13 2RAB NAD 2.91971
14 4V15 PLP 2.91971
15 4XPQ FUL 2.91971
16 1PJS NAD 2.91971
17 1KEV NDP 2.91971
18 3OZ2 FAD 2.91971
19 1WQ1 AF3 3.01205
20 3B8I OXL 3.28467
21 1MO9 FAD 3.28467
22 1MO9 KPC 3.28467
23 5U5G 7VD 3.64964
24 5AHO TLA 3.64964
25 3COB ADP 3.64964
26 6CI9 NAP 3.861
27 2AOT SAH 4.0146
28 4J56 FAD 4.0146
29 1TZJ A3B 4.0146
30 5OF1 SAL 4.28571
31 3LM9 ADP 4.37956
32 3A70 NPO 4.37956
33 5O0X FAD 4.74453
34 5E5U MLI 5.02513
35 3W6X HZP 5.24017
36 2WPB ZZI 5.26316
37 4BWL MN9 5.26316
38 1KZL CRM 5.76923
39 3QWI NAP 5.92593
40 3QWI CUE 5.92593
41 4DE2 DN3 6.08365
42 3E5P PPI 6.20438
43 2ZUX RAM 6.20438
44 5KZD RCJ 6.20438
45 2F5Z FAD 6.25
46 5LXT GDP 6.56934
47 2P3V SRT 6.64062
48 2DQA NAG NAG NAG 7.25806
49 2QTZ NAP 8.0292
50 2QTZ FAD 8.0292
51 2WPF FAD 8.39416
52 2WPF WPF 8.39416
53 4ZNO SUC 9.48905
54 1OGD RIP 9.92366
55 1U1I NAD 10.4592
56 1FND A2P 10.828
57 1FND FAD 10.828
58 4NRT 2NG 10.8365
59 5O2Z FLC 11.7647
60 1F20 NAP 13.1387
61 1F20 FAD 13.1387
62 1QFY NAP 15.5844
63 1QFY FAD 15.5844
64 1TLL FAD 15.6934
65 3MHP FAD 16.2162
66 1SM4 FAD 17.8832
67 3VO1 FAD 17.8832
68 5FA6 NAP 18.2482
69 5FA6 FAD 18.2482
70 5FA6 FMN 18.2482
71 3QFS NAP 18.2482
72 3QFS FAD 18.2482
73 3FJO FAD 18.2482
74 1A8P FAD 18.6047
75 4B4D FAD 18.7023
76 2VNI FAD 18.75
77 2VNI A2P 18.75
78 3CRZ NAP 19.4553
79 3CRZ FAD 19.4553
80 5H5J FAD 19.708
81 4DQL NAP 21.8978
82 2BSA FAD 22.6277
83 2BSA NAP 22.6277
84 1EWY FAD 22.6277
85 2PIA FMN 23.3577
86 5VW2 NAP 24.0876
87 5VW2 FDA 24.0876
88 3JQQ A2P 26.6423
89 1GAW FAD 26.6423
90 3JQQ FAD 26.6423
91 2RC5 FAD 27.0073
92 4YRY NAD 31.7518
93 2XNJ NAP 34.9624
94 2XNJ FAD 34.9624
95 4WQM FAD 36.4963
96 1KRH FAD 37.5912
Pocket No.: 2; Query (leader) PDB : 1QX4; Ligand: FAD; Similar sites found with APoc: 76
This union binding pocket(no: 2) in the query (biounit: 1qx4.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3B4Y F42 1.82482
2 1NE7 AGP 2.18978
3 4F07 FAD 2.55474
4 4BS0 6NT 2.55474
5 2CDC XYS 2.55474
6 5NE2 DGL 2.55474
7 6BS6 GLC GLC GLC 2.55474
8 4Z9D NAD 2.85714
9 1EWK GLU 2.91971
10 3PA8 621 3.14961
11 6BE0 COA 3.28467
12 1J78 OLA 3.64964
13 2UV4 AMP 3.94737
14 2H7C SIA 4.0146
15 6AYU MLI 4.0146
16 1WK9 TSB 4.10959
17 4FAI PBD 4.37956
18 3R5W F42 4.46429
19 1NC2 DOE 4.65116
20 1NC4 DOF 4.65116
21 6GEH FAD 4.6875
22 2YP9 SIA CMO 4.74453
23 5A07 GDP 4.74453
24 3UEC ALA ARG TPO LYS 4.79452
25 5E5U 1PS 5.02513
26 2OG2 MLI 5.10949
27 4RJK PYR 5.10949
28 5WS9 ATP 5.10949
29 3B9Q MLI 5.10949
30 6DZN AE3 5.16432
31 4FXQ G9L 5.47445
32 5MRH Q9Z 5.83942
33 5JDC 6JP 5.83942
34 4CM8 IZ9 5.83942
35 6G5J EM8 6.06061
36 3G2Y GF4 6.08365
37 1RZM E4P 6.20438
38 5NM7 GLY 6.39098
39 5EOO CIT 6.41509
40 1DDG FAD 6.56934
41 5KHD C2E 6.59341
42 1PVC ILE SER GLU VAL 6.64207
43 4HMX FMN 6.97674
44 4WJT NAG 7.18563
45 3LL5 IP8 7.22892
46 5FPN KYD 7.29927
47 6CED EYA 7.47664
48 5K1F IMP 7.66423
49 3GCM 5GP 8.0292
50 4G6I RS3 8.0292
51 5FPE 3TR 8.0292
52 5OWC AYZ 8.19672
53 3W9F I3P 8.39416
54 3ZZL TRP 8.57143
55 5Z5I XYP 9.12409
56 5YRJ BGC GLC 10.5634
57 1KYQ NAD 10.5839
58 2HYQ MAN MAN 10.6557
59 2GUC MAN 10.6557
60 5N26 CPT 11.5385
61 5I34 GDP 11.6788
62 1T9M FMN 12.1495
63 5GXU FAD 13.5036
64 4YHB FAD 14.2857
65 1H5T TYD 15.3285
66 1H5S TMP 15.3285
67 5JCA FAD 19.7183
68 1EP2 FAD 19.9234
69 4DQL FAD 21.8978
70 3OZV FAD 27.0073
71 3OZV ECN 27.0073
72 1N13 AG2 27.4336
73 4YRY FAD 31.7518
74 4U9U FAD 32.1168
75 5OGX FAD 37.5912
76 4G1V FAD 40.146
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