Receptor
PDB id Resolution Class Description Source Keywords
5G5G 1.7 Å EC: 1.17.1.4 ESCHERICHIA COLI PERIPLASMIC ALDEHYDE OXIDASE ESCHERICHIA COLI OXIDOREDUCTASE PAOABC XANTHINE OXIDASE FAMILY HETEROTRIMEDETOXIFICATION
Ref.: THE ESCHERICHIA COLI PERIPLASMIC ALDEHYDE OXIDOREDU AN EXCEPTIONAL MEMBER OF THE XANTHINE OXIDASE FAMIL MOLYBDOENZYMES. ACS CHEM.BIOL. V. 11 2923 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL C:1741;
B:1322;
B:1323;
C:1742;
A:1232;
A:1233;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
FAD B:321;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
MCN C:921;
Valid;
none;
submit data
696.501 C19 H22 N8 O13 P2 S2 C1=CN...
IOD C:1733;
A:3000;
A:1227;
B:3000;
B:1317;
C:1734;
C:1732;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
126.904 I [I-]
FES A:230;
A:231;
Part of Protein;
Part of Protein;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
CL B:1319;
C:1737;
C:1738;
A:1228;
C:4000;
C:1735;
C:1736;
B:1318;
B:4000;
A:1229;
B:1320;
A:1230;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
ACT B:1321;
C:1739;
A:1231;
C:1740;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
SF4 B:320;
Part of Protein;
none;
submit data
351.64 Fe4 S4 [S]12...
9470_9471_9472_9473_ C:922;
Invalid;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5G5G 1.7 Å EC: 1.17.1.4 ESCHERICHIA COLI PERIPLASMIC ALDEHYDE OXIDASE ESCHERICHIA COLI OXIDOREDUCTASE PAOABC XANTHINE OXIDASE FAMILY HETEROTRIMEDETOXIFICATION
Ref.: THE ESCHERICHIA COLI PERIPLASMIC ALDEHYDE OXIDOREDU AN EXCEPTIONAL MEMBER OF THE XANTHINE OXIDASE FAMIL MOLYBDOENZYMES. ACS CHEM.BIOL. V. 11 2923 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5G5H - MCN C19 H22 N8 O13 P2 S2 C1=CN(C(=O....
2 5G5G - 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 5G5H - MCN C19 H22 N8 O13 P2 S2 C1=CN(C(=O....
2 5G5G - 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 5G5H - MCN C19 H22 N8 O13 P2 S2 C1=CN(C(=O....
2 5G5G - 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: MCN; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 MCN 1 1
2 CDP 0.557692 0.819277
3 CTP 0.542056 0.819277
4 C2G 0.535714 0.809524
5 CDC 0.517241 0.712766
6 CDM 0.512821 0.764045
7 7XL 0.508929 0.8
8 C5G 0.508475 0.821429
9 PCD 0.496403 0.909091
10 CXY 0.491667 0.821429
11 CAR 0.485714 0.807229
12 C5P 0.485714 0.807229
13 C 0.485714 0.807229
14 1AA 0.484127 0.857143
15 CDP MG 0.481818 0.767442
16 C C 0.441667 0.807229
17 2AA 0.438849 0.737864
18 CSQ 0.426357 0.833333
19 CSV 0.426357 0.833333
20 91P 0.414286 0.873563
21 AR3 0.403846 0.722892
22 CTN 0.403846 0.722892
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5G5G; Ligand: MCN; Similar sites found: 104
This union binding pocket(no: 1) in the query (biounit: 5g5g.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.04091 0.40855 None
2 3TW1 AHN 0.01164 0.44153 2.53165
3 1H5R THM 0.02927 0.40986 2.62009
4 3DJE FSA 0.03406 0.41407 2.73973
5 5KXQ GDP 0.0382 0.4004 2.83019
6 5EVY SAL 0.04148 0.41054 3.19635
7 3S5W ONH 0.04737 0.40053 3.45912
8 4AG5 ADP 0.02543 0.42343 3.49345
9 2J0B UDP 0.03168 0.4201 3.57143
10 3O5X JZG 0.01672 0.41867 3.62319
11 3HQP OXL 0.0482 0.40486 3.77358
12 2VRQ XYP XYP AHR 0.0137 0.41583 4.03226
13 4X7Q 3YR 0.01493 0.41749 4.16667
14 3CTL S6P 0.01349 0.40661 4.329
15 4FBL SPD 0.0304 0.41277 4.36681
16 2HK9 SKM 0.04538 0.40804 4.36681
17 1ZVW PRP 0.01708 0.40488 4.36681
18 1CBK ROI 0.03681 0.41368 4.375
19 1GOJ ADP 0.0365 0.41667 4.40252
20 5GWE GWM 0.03823 0.40743 4.40252
21 4KBA 1QM 0.02938 0.41356 4.80349
22 3GLC R5P 0.0266 0.40843 4.80349
23 3GL0 HXX 0.03475 0.40251 4.80349
24 2JFQ DGL 0.04089 0.40226 4.80349
25 4XH0 ADP 0.01814 0.4297 5.03145
26 4M00 SUC 0.0344 0.40467 5.1756
27 4BG4 ARG 0.006659 0.4501 5.24017
28 2VZ6 FEF 0.02371 0.41098 5.24017
29 2IYL GDP 0.03705 0.40451 5.24017
30 3MTW M3R 0.02284 0.40505 5.34591
31 1WOQ BGC 0.004682 0.45108 5.61798
32 4NEC SAH 0.01758 0.41059 5.68182
33 2W58 ADP 0.03717 0.41468 5.94059
34 3NBC LAT 0.03134 0.41695 6.08108
35 1S17 GNR 0.01908 0.40263 6.11111
36 2CUN 3PG 0.03838 0.40575 6.11354
37 1W1A NDG 0.02269 0.42005 6.22568
38 2FAH MLA 0.04593 0.40691 6.28931
39 4G2R H1L 0.01771 0.40721 6.34249
40 4B1V LAB 0.03439 0.4062 6.38298
41 4RRG A3T 0.02112 0.40057 6.38298
42 5TCI MLI 0.03395 0.40446 6.52174
43 4PL9 ADP 0.03477 0.40249 6.55738
44 2AWN ADP 0.03776 0.41968 6.56168
45 3DCJ THH 0.03544 0.40207 6.97674
46 4UP4 NDG 0.01368 0.42678 6.9869
47 4P83 U5P 0.008455 0.43784 7.14286
48 3B6C SDN 0.02575 0.42073 7.26496
49 3CQL NAG 0.01933 0.42327 7.40741
50 3CQL NDG 0.0361 0.41019 7.40741
51 5A0U CHT 0.02644 0.4201 7.42358
52 4PQG NAG 0.03518 0.40569 7.42358
53 4GV8 DUP 0.01623 0.41227 7.54717
54 4IVN BMX 0.01319 0.41327 7.55396
55 1JJV ATP 0.02428 0.42475 7.76699
56 1LK7 DER 0.0205 0.41419 7.86026
57 1XVB BHL BHL 0.0323 0.41038 7.86026
58 2J5B TYE 0.01725 0.42365 8.29694
59 4NV0 MG7 0.02936 0.40625 8.29694
60 3LL5 IP8 0.02736 0.42042 8.43373
61 4OFJ HIS 0.03928 0.4068 8.45666
62 2V2G BEZ 0.0086 0.44339 8.58369
63 3GGF GVD 0.02915 0.40306 8.63787
64 1QSC ACE TYR PRO ILE GLN GLU THR 0.01941 0.41185 8.90052
65 4XJC TTP 0.01318 0.40416 9.03955
66 1G27 BB1 0.008331 0.41936 9.52381
67 2D24 XYS XYS 0.03741 0.40362 9.60699
68 1YQC GLV 0.01794 0.40286 10
69 5HWK BEZ 0.04407 0.41041 10.0437
70 2WPF FAD 0.01517 0.40357 10.0437
71 3HAV ATP 0.03732 0.41252 10.917
72 1APZ ASP 0.01316 0.43663 11.1111
73 5IRN ADP 0.0128 0.41726 11.7904
74 4LZB URA 0.04294 0.40292 11.7904
75 5GVR LMR 0.01712 0.44629 12.2271
76 3K7S R52 0.02752 0.41126 12.2905
77 5L3V GDP 0.02378 0.40746 12.3746
78 5KY4 GDP 0.03815 0.40385 12.5
79 2X1L ADN 0.03114 0.40162 12.5786
80 3B2Q AES 0.0201 0.40898 12.6638
81 4NZ6 DGL 0.03496 0.41578 13.1004
82 1DCP HBI 0.003074 0.46882 13.4615
83 3P48 DUP 0.02089 0.41378 13.6054
84 2YIP YIO 0.02902 0.4068 13.7681
85 1G6H ADP 0.04179 0.4165 14.0078
86 1VBO MAN 0.01959 0.41952 14.094
87 1VBO MAN MAN MAN 0.04113 0.40357 14.094
88 5KEW 6SB 0.04382 0.40424 14.5833
89 1JJ7 ADP 0.03698 0.41871 15.7205
90 1LQY BB2 0.01429 0.41163 16.8478
91 3E70 GDP 0.01504 0.42101 17.0306
92 1P4V GLY 0.003257 0.47169 17.6271
93 1I7M CG 0.0416 0.40187 17.9104
94 4BQS K2Q 0.01661 0.42675 18.1818
95 4BQS ADP 0.04006 0.41019 18.1818
96 1NU4 MLA 0.0113 0.45099 20.6186
97 2GN3 MMA 0.00857 0.43746 26.5873
98 2GN3 MAN 0.009712 0.43536 26.5873
99 2PHT MAN MAN MAN BMA MAN 0.03906 0.4033 26.5873
100 4OHB 5HM 0.03489 0.40588 35.2632
101 1FIQ SAL 0.0003199 0.45777 39.8907
102 1FIQ MTE 0.0002671 0.45777 39.8907
103 1V97 MTE 0.00000006065 0.52716 41.5301
104 3FC4 EDO 0.000000000008411 0.58281 43.0328
Pocket No.: 2; Query (leader) PDB : 5G5G; Ligand: FAD; Similar sites found: 107
This union binding pocket(no: 2) in the query (biounit: 5g5g.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UYW H1S 0.01042 0.45739 2.62009
2 2GK6 ADP 0.02947 0.42214 3.20513
3 5DMZ ADP 0.02694 0.40317 3.28767
4 3I5C C2E 0.02308 0.43043 3.39806
5 1HSK FAD 0.000009681 0.49422 3.45912
6 3KL3 GCU 0.02151 0.43254 3.45912
7 1F0X FAD 0.00002044 0.4728 3.49345
8 5CX6 CDP 0.04267 0.41545 3.49345
9 3HQP OXL 0.01969 0.40871 3.77358
10 2GQT FAD 0.00002339 0.47357 3.93013
11 3H4L ANP 0.02516 0.4017 3.93013
12 1VRP IOM 0.01247 0.4408 4.09836
13 2I0K FAD 0.0001812 0.4478 4.36681
14 4CP8 MLI 0.04849 0.41053 4.36681
15 1DUV PSQ 0.01675 0.40713 4.5045
16 4P8K FAD 0.0000363 0.42804 4.79167
17 4P8K 38C 0.0000363 0.42804 4.79167
18 2UUU FAD 0.00002495 0.47363 4.80349
19 2UUU PL3 0.00002495 0.47363 4.80349
20 3IP8 B85 0.0205 0.42266 4.80349
21 3B8Y ADA ADA ADA ADA 0.04554 0.40782 4.94186
22 3ZFD ANP 0.01756 0.41879 5.03145
23 3G2Y GF4 0.02853 0.4147 5.24017
24 4JB1 NAP 0.00001169 0.4494 5.29412
25 4JB1 FAD 0.00001263 0.44501 5.29412
26 2Q4W FAD 0.00008229 0.46336 5.34591
27 2ZV2 609 0.01842 0.42511 5.66038
28 1CT9 GLN 0.04237 0.40953 5.66038
29 2YPI PGA 0.04047 0.40702 5.66802
30 2RIO ADP 0.0233 0.40933 5.67686
31 3BRE C2E 0.01598 0.4381 6.14525
32 4R78 AMP 0.0447 0.40826 6.14887
33 1Z82 G3H 0.01512 0.43818 6.26866
34 1Z82 G3P 0.01796 0.43406 6.26866
35 3MBI HSX 0.007017 0.45166 6.27178
36 3UN3 G16 0.006958 0.43112 6.60377
37 3FIU POP 0.03538 0.41803 6.82731
38 1TD2 PXL 0.03738 0.41639 6.96864
39 1XXR MAN 0.01752 0.42341 6.9869
40 4UP4 NDG 0.01501 0.42214 6.9869
41 4UP4 NAG 0.01501 0.42214 6.9869
42 4P83 U5P 0.001921 0.4765 7.14286
43 1ZN7 HSX 0.005454 0.45283 7.22222
44 1ZN7 ADE 0.005454 0.45283 7.22222
45 1ZN7 PRP 0.0183 0.40826 7.22222
46 3B6C SDN 0.0158 0.43713 7.26496
47 4K47 WMP 0.02639 0.40987 7.29167
48 4D4U FUC NDG GAL FUC 0.04374 0.41183 7.30159
49 2PS1 ORO 0.0002762 0.52678 7.52212
50 2PS1 PRP 0.002967 0.44185 7.52212
51 4GV8 DUP 0.0187 0.41404 7.54717
52 2MBR FAD 0.00008475 0.45703 7.64706
53 2MBR EPU 0.0001149 0.45147 7.64706
54 1OJ4 ANP 0.0211 0.41146 7.77385
55 4AUT FAD 0.000004767 0.49488 7.90598
56 4XFR CIT 0.0477 0.41407 7.96253
57 2WPX ACO 0.02346 0.40314 7.9646
58 2DQA NAG NAG NAG 0.03953 0.40756 8.06452
59 4N14 WR7 0.02468 0.40734 8.28025
60 1PZM 5GP 0.005724 0.4564 8.29694
61 1DQN IMU 0.01573 0.43283 8.29694
62 1JXN MFU 0.04094 0.41567 8.29694
63 5DNC ASN 0.0479 0.40662 8.29694
64 1Z0N BCD 0.03273 0.40435 8.33333
65 4A62 ANP 0.01802 0.40287 8.4375
66 5E5U MLI 0.0007251 0.42581 8.54271
67 2XT3 ADP 0.0431 0.41013 8.72093
68 3W8X FAD 0.001085 0.40922 8.73362
69 3VYW SAM 0.01583 0.40543 8.73362
70 4XJC TTP 0.01845 0.4024 9.03955
71 1HGX 5GP 0.005351 0.45796 9.28962
72 4NB5 2JT 0.0134 0.41465 9.35672
73 5L8L ADP 0.01082 0.43725 9.40171
74 5GS9 ARG 0.03011 0.40697 9.60699
75 3SP6 IL2 0.02237 0.40412 9.82456
76 1K3A ACP 0.02104 0.41835 10.0334
77 3WXL ADP 0.01963 0.44346 10.0437
78 1JP4 AMP 0.02596 0.40701 10.0649
79 1XTT U5P 0.01458 0.41938 10.1852
80 5KLU 6UZ 0.03174 0.42035 10.3774
81 1YXM ADE 0.02665 0.42285 10.4803
82 5JSQ 6MS 0.01421 0.42712 10.6481
83 1LNX URI 0.01075 0.44863 11.1111
84 4YEE 4CQ 0.03212 0.421 11.1111
85 3TAO PGH 0.03005 0.41389 11.236
86 4JLS 3ZE 0.006306 0.46155 12.5
87 1OSS BEN 0.04719 0.41073 12.5561
88 5UXH GFB 0.006776 0.43207 12.6638
89 1AV5 AP2 0.02846 0.41157 12.6984
90 3Q2H QHF 0.02507 0.40177 12.7946
91 1PVC ILE SER GLU VAL 0.006049 0.45798 13.2353
92 3VY6 BGC BGC 0.03853 0.40318 13.4752
93 4UX9 ANP 0.01314 0.41202 13.5371
94 3P48 DUP 0.01966 0.41986 13.6054
95 1VBO MAN MAN MAN 0.04812 0.40277 14.094
96 2WJG GDP 0.02705 0.42012 14.8936
97 5TQZ GLC 0.02599 0.42186 15.3333
98 5TWJ SAM 0.01613 0.40789 15.4321
99 2FXV 5GP 0.01579 0.40016 15.4639
100 1D1Q 4NP 0.03148 0.42236 16.1491
101 1L7N ALF 0.04826 0.40639 18.0095
102 4BQS K2Q 0.02936 0.4182 18.1818
103 1XXA ARG 0.03074 0.42112 25.641
104 1FIQ FAD 0.0001685 0.45848 39.8907
105 1V97 FAD 0.00000000006539 0.56101 41.5301
106 4YSW NAI 0.000000000154 0.55628 43.306
107 4YSW FAD 0.0000000001928 0.55369 43.306
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