-->
Receptor
PDB id Resolution Class Description Source Keywords
4C0X 1.5 Å EC: 1.6.5.2 THE CRYSTAL STRUCUTURE OF PPAZOR IN COMPLEX WITH ANTHRAQUINO SULFONATE PSEUDOMONAS PUTIDA OXIDOREDUCTASE AZOREDUCTASE NAD(P)H QUINONE OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF PSEUDOMONAS PUTIDA AZOR: T SITE REVISITED. FEBS J. V. 280 6643 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PG4 A:1206;
A:1205;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
GOL A:1204;
A:1203;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
AQN A:1202;
Valid;
none;
submit data
288.275 C14 H8 O5 S c1ccc...
FMN A:1201;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C0X 1.5 Å EC: 1.6.5.2 THE CRYSTAL STRUCUTURE OF PPAZOR IN COMPLEX WITH ANTHRAQUINO SULFONATE PSEUDOMONAS PUTIDA OXIDOREDUCTASE AZOREDUCTASE NAD(P)H QUINONE OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF PSEUDOMONAS PUTIDA AZOR: T SITE REVISITED. FEBS J. V. 280 6643 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4C0W - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4C0X - AQN C14 H8 O5 S c1ccc2c(c1....
3 4C14 - FD5 C42 H54 N9 O21 P S4 Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4C0W - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4C0X - AQN C14 H8 O5 S c1ccc2c(c1....
3 4C14 - FD5 C42 H54 N9 O21 P S4 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 2 families.
1 4C0W - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4C0X - AQN C14 H8 O5 S c1ccc2c(c1....
3 4C14 - FD5 C42 H54 N9 O21 P S4 Cc1cc2c(cc....
4 1T5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2Z9C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2Z9D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 2D5I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 2Z98 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1V4B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2Z9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 3KEG - MRE C15 H15 N3 O2 CN(C)c1ccc....
12 3LT5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 4N9Q - UQ1 C14 H18 O4 CC1=C(C(=O....
14 2V9C - MRE C15 H15 N3 O2 CN(C)c1ccc....
15 4N65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3R6W - NFZ C6 H6 N4 O4 c1cc(oc1C=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AQN; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AQN 1 1
2 11H 0.794118 0.975
3 7JB 0.530612 0.660377
Ligand no: 2; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C0X; Ligand: FMN; Similar sites found with APoc: 127
This union binding pocket(no: 1) in the query (biounit: 4c0x.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2OFD NGA None
2 5AIP 4HP None
3 5CLO NS8 None
4 3KAP FMN None
5 5LNE A2G GAL 1.82927
6 4HEQ FMN 1.97044
7 4WOE ADP 1.97044
8 5JVB 2PO 1.97044
9 2PEL LBT 1.97044
10 4WOE 3S5 1.97044
11 5N53 8NB 2.05128
12 5G48 1FL 2.46305
13 5D63 FUC GLA GLA 2.46305
14 2W5P CL8 2.68456
15 1AKV FMN 2.72109
16 4LO2 GAL BGC 2.95567
17 5FJJ MAN 2.95567
18 5FA6 FAD 2.95567
19 5FA6 FMN 2.95567
20 5FA6 NAP 2.95567
21 4HNN LYS 2.95567
22 4H2D FMN 3.0303
23 3N39 FMN 3.26797
24 6FSG FMN 3.40136
25 3KB6 LAC 3.44828
26 5OCQ CIT 3.44828
27 4BS0 6NT 3.44828
28 1X9I G6Q 3.44828
29 2CDU ADP 3.44828
30 3W9F I3P 3.84615
31 1B1C FMN 3.8674
32 2Q9U FMN 3.94089
33 3VPD CIT 3.94089
34 5CGE 51F 3.94089
35 2QHS OCA 3.94089
36 4MDB RLT 3.94089
37 6FA4 D1W 4.04624
38 2XOC ADE 4.4335
39 4MOB ADP 4.4335
40 1V7Z CRN 4.4335
41 4RP9 ASC 4.4335
42 4OUJ LBT 4.4335
43 4N82 FMN 4.49438
44 5TPV TYD 4.57516
45 5LJI FMN 4.72973
46 3QDW A2G 4.8951
47 3QDV A2G 4.8951
48 3QDT A2G GAL 4.8951
49 3QDX A2G GAL 4.8951
50 3QDY A2G GAL 4.8951
51 1WD4 AHR 4.92611
52 4BMO FMN 4.92611
53 4Q9N 0WE 4.92611
54 2WPB ZZI 4.93421
55 4OWK NGA 5.07246
56 4RYV ZEA 5.16129
57 5DYO FLU 5.41872
58 4RF7 ARG 5.41872
59 2FKA BEF 5.42636
60 5E5U MLI 5.52764
61 1RLJ FMN 5.7554
62 1L5Y BEF 5.80645
63 3IWD M2T 5.88235
64 5GXU FMN 5.91133
65 1B74 DGN 5.91133
66 6CWH 6LA 6.04396
67 3AKI AH8 6.40394
68 2F6U CIT 6.40394
69 5FPE 3TR 6.40394
70 1E5D FMN 6.89655
71 1OFL NGK GCD 6.89655
72 5KJW 53C 6.89655
73 4NFE BEN 6.89655
74 4GNC ASO 6.89655
75 1NU4 MLA 7.2165
76 5LMC FMN 7.38916
77 1TZJ A3B 7.38916
78 5L2R MLA 7.38916
79 3JU6 ANP 7.38916
80 2VT3 ATP 7.38916
81 1T0I FMN 7.8534
82 4YFB PAC 7.86517
83 5MJI 7O6 7.88177
84 1KZL CRM 7.88177
85 3F6R FMN 8.10811
86 5Z20 OXM 8.37438
87 4WOH 4NP 8.43373
88 3KP6 SAL 8.60927
89 6EBQ FMN 8.75
90 3SVL FMN 9.32642
91 1OBV FMN 9.46746
92 1AG9 FMN 9.71429
93 5LQ8 GB 9.85222
94 1TLL FMN 9.85222
95 4YEF 4CQ 10.1124
96 2OYS FMN 10.3448
97 1SQS TLA 10.3448
98 5K9B FMN 11.1111
99 4OXX FMN 11.1111
100 1BVY FMN 11.5183
101 3FJO FMN 11.8227
102 5Z21 OXM 11.8227
103 1G4U AF3 11.9565
104 3PDB OAA 12.3153
105 5X2N ALA 12.4444
106 2FCR FMN 12.8079
107 1CZR FMN 13.6095
108 4LTN FMN 13.7056
109 4LTN NAI 13.7056
110 5NUL FMN 13.7681
111 3UXH UXH 13.7931
112 3UXH FAD 13.7931
113 3DDN HPV 13.7931
114 6GAQ FMN 15.5844
115 5VEG FMN 15.7303
116 4PTZ FMN 16.7539
117 3L9W FMN 17.2414
118 6FRN FMN 17.2414
119 3S2Y FMN 17.5879
120 5O2J 2PO 17.734
121 4YEE 4CQ 17.7778
122 3GFS FMN 17.8161
123 2WC1 FMN 18.6813
124 2B3D FAD 20.098
125 6DW2 HD4 23.1527
126 2OHH FMN 28.5714
127 4R81 FMN 32.5123
Pocket No.: 2; Query (leader) PDB : 4C0X; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4c0x.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4C0X; Ligand: AQN; Similar sites found with APoc: 120
This union binding pocket(no: 3) in the query (biounit: 4c0x.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 2OFD NGA None
2 5AIP 4HP None
3 3KAP FMN None
4 5CLO NS8 None
5 1PTR PRB None
6 3HQP OXL 0.985222
7 1FDJ 13P 1.47783
8 5LNE A2G GAL 1.82927
9 4HEQ FMN 1.97044
10 4WOE ADP 1.97044
11 2PEL LBT 1.97044
12 5JVB 2PO 1.97044
13 5OFW 9TW 1.97044
14 5N53 8NB 2.05128
15 2W5P CL8 2.68456
16 1AKV FMN 2.72109
17 4LO2 GAL BGC 2.95567
18 1A0J BEN 2.95567
19 5FJJ MAN 2.95567
20 4HNN LYS 2.95567
21 4H2D FMN 3.0303
22 3N39 FMN 3.26797
23 6FSG FMN 3.40136
24 3KB6 LAC 3.44828
25 5OCQ CIT 3.44828
26 4BS0 6NT 3.44828
27 1X9I G6Q 3.44828
28 1ZHS NAG NAG BMA MAN MAN 3.44828
29 2CDU ADP 3.44828
30 4YMJ 4EJ 3.44828
31 3W9F I3P 3.84615
32 1B1C FMN 3.8674
33 2Q9U FMN 3.94089
34 3VPD CIT 3.94089
35 2QHS OCA 3.94089
36 4MDB RLT 3.94089
37 2XOC ADE 4.4335
38 5YF9 NIO 4.4335
39 4MOB ADP 4.4335
40 5TP0 BRN 4.4335
41 4OUJ LBT 4.4335
42 4N82 FMN 4.49438
43 5LJI FMN 4.72973
44 3QDV A2G 4.8951
45 3QDW A2G 4.8951
46 3QDT A2G GAL 4.8951
47 3QDX A2G GAL 4.8951
48 3QDY A2G GAL 4.8951
49 1WD4 AHR 4.92611
50 4BMO FMN 4.92611
51 2WPB ZZI 4.93421
52 4OWK NGA 5.07246
53 4RYV ZEA 5.16129
54 5HWV MBN 5.38462
55 5DYO FLU 5.41872
56 3TW1 AHN 5.41872
57 4RF7 ARG 5.41872
58 2FKA BEF 5.42636
59 5E5U MLI 5.52764
60 1RLJ FMN 5.7554
61 3IWD M2T 5.88235
62 5GXU FMN 5.91133
63 3AKI AH8 6.40394
64 5FPE 3TR 6.40394
65 1YQC GLV 6.47059
66 1E5D FMN 6.89655
67 1OSS BEN 6.89655
68 4GNC ASO 6.89655
69 1D6Z HY1 6.89655
70 1NU4 MLA 7.2165
71 5LMC FMN 7.38916
72 1TZJ A3B 7.38916
73 5L2R MLA 7.38916
74 3JU6 ANP 7.38916
75 2VT3 ATP 7.38916
76 1T0I FMN 7.8534
77 4YFB PAC 7.86517
78 5MJI 7O6 7.88177
79 1KZL CRM 7.88177
80 3F6R FMN 8.10811
81 4I7E PEP 8.37438
82 4WOH 4NP 8.43373
83 6EBQ FMN 8.75
84 3SVL FMN 9.32642
85 3GJ7 GDP 9.35961
86 1OBV FMN 9.46746
87 1AG9 FMN 9.71429
88 5LQ8 GB 9.85222
89 1TLL FMN 9.85222
90 4YEF 4CQ 10.1124
91 2OYS FMN 10.3448
92 1SQS TLA 10.3448
93 5K9B FMN 11.1111
94 4OXX FMN 11.1111
95 1BVY FMN 11.5183
96 3FJO FMN 11.8227
97 1G4U AF3 11.9565
98 3PDB OAA 12.3153
99 5X2N ALA 12.4444
100 2FCR FMN 12.8079
101 1CZR FMN 13.6095
102 4LTN FMN 13.7056
103 4LTN NAI 13.7056
104 5NUL FMN 13.7681
105 3UXH UXH 13.7931
106 3UXH FAD 13.7931
107 3DDN HPV 13.7931
108 4WCX MET 14.2857
109 6GAQ FMN 15.5844
110 5VEG FMN 15.7303
111 4PTZ FMN 16.7539
112 3L9W FMN 17.2414
113 6FRN FMN 17.2414
114 3S2Y FMN 17.5879
115 5O2J 2PO 17.734
116 3GFS FMN 17.8161
117 2WC1 FMN 18.6813
118 2B3D FAD 20.098
119 2OHH FMN 28.5714
120 4R81 FMN 32.5123
Pocket No.: 4; Query (leader) PDB : 4C0X; Ligand: AQN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4c0x.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback