Receptor
PDB id Resolution Class Description Source Keywords
3WFD 2.3 Å EC: 1.7.2.5 REDUCED AND ACETALDOXIME-BOUND CYTOCHROME C-DEPENDENT NITRIC REDUCTASE (CNOR) FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITF RAGMENT MUS MUSCULUS METAL-BINDING MEMBRANE PROTEIN IMMUNE SYSTEM-OXIDOREDUCTAS
Ref.: STRUCTURES OF REDUCED AND LIGAND-BOUND NITRIC OXIDE REDUCTASE PROVIDE INSIGHTS INTO FUNCTIONAL DIFFEREN RESPIRATORY ENZYMES PROTEINS 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEC C:201;
 Part of Protein;
 none;
 submit data
618.503 C34 H34 Fe N4 O4 CC=C1...
FE B:803;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+3...
10M B:805;
B:807;
 Invalid;
Invalid;
 none;
none;
 submit data
498.628 C22 H42 O10 S CCCCC...
HEM B:802;
B:801;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
AXO B:804;
 Valid;
 none;
 submit data
59.067 C2 H5 N O C/C=N...
CA B:806;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WFD 2.3 Å EC: 1.7.2.5 REDUCED AND ACETALDOXIME-BOUND CYTOCHROME C-DEPENDENT NITRIC REDUCTASE (CNOR) FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITF RAGMENT MUS MUSCULUS METAL-BINDING MEMBRANE PROTEIN IMMUNE SYSTEM-OXIDOREDUCTAS
Ref.: STRUCTURES OF REDUCED AND LIGAND-BOUND NITRIC OXIDE REDUCTASE PROVIDE INSIGHTS INTO FUNCTIONAL DIFFEREN RESPIRATORY ENZYMES PROTEINS 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WFD - AXO C2 H5 N O C/C=N/O
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WFD - AXO C2 H5 N O C/C=N/O
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZPK - PRO ARG GLY TYR PRO GLY GLN VAL n/a n/a
2 3NIF - NIF C11 H15 N5 O S CCC1=NN2C(....
3 3ZE2 - GLY ARG GLY ASP SER PRO n/a n/a
4 2VDR - LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL n/a n/a
5 3WFD - AXO C2 H5 N O C/C=N/O
6 4XVU - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 4XTR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 5X2N - ALA C3 H7 N O2 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AXO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AXO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WFD; Ligand: AXO; Similar sites found: 90
This union binding pocket(no: 1) in the query (biounit: 3wfd.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O6Z NAD 0.04727 0.40619 3.28639
2 2OBD PCW 0.01464 0.41393 3.55556
3 4XRZ SI6 0.03691 0.40525 3.55556
4 3RLB VIB 0.0155 0.41248 3.64583
5 3P9T TCL 0.01341 0.40058 4.10959
6 4CW5 FMN 0.009524 0.41765 4.44444
7 4H07 IPH 0.01311 0.42892 4.54545
8 5CSD ACD 0.002469 0.46336 4.79452
9 2RH1 CLR 0.0213 0.4276 4.79452
10 3QCP FAD 0.01709 0.42168 4.79452
11 4IEH 1E9 0.01617 0.40342 4.79452
12 3G4G D71 0.004009 0.41343 4.88889
13 5ULJ 0WD 0.01606 0.40473 4.88889
14 5KBZ 3B2 0.02442 0.42047 5.03979
15 1ZGA HMK 0.007886 0.42616 5.04202
16 4QWT ACD 0.04628 0.4112 5.33333
17 2VHW NAI 0.02573 0.43195 5.47945
18 1W2Y DUN 0.02426 0.4102 5.47945
19 3A06 NDP 0.03841 0.4089 5.47945
20 4IGH ORO 0.006099 0.4246 5.6338
21 4IGH FMN 0.006099 0.4246 5.6338
22 4IGH 1EA 0.006099 0.4246 5.6338
23 4CS4 AXZ 0.02167 0.40535 5.6338
24 4CS4 ANP 0.01895 0.40446 5.6338
25 5FH7 5XL 0.001709 0.40277 5.64516
26 3E8T UQ8 0.02045 0.43109 6.10329
27 3QWI CUE 0.04632 0.41343 6.16438
28 5DKK FMN 0.01902 0.40583 6.89655
29 4Z3X MTE 0.03665 0.41531 7.04225
30 4Z3X 4KX 0.03811 0.41531 7.04225
31 4WRI OKA 0.007234 0.41439 7.29167
32 5N18 8HZ 0.001701 0.42409 7.33945
33 3HF3 FMN 0.03427 0.4095 7.44986
34 4P6X HCY 0.01454 0.41403 7.51174
35 3VRV YSD 0.005044 0.43454 7.53425
36 5F5N NAD 0.04172 0.4177 7.53425
37 2UUU FAD 0.03835 0.41634 7.53425
38 2UUU PL3 0.03835 0.41634 7.53425
39 5EW9 5VC 0.04554 0.40415 7.53425
40 3UVD MB3 0.0004964 0.43108 8.06452
41 2AIB ERG 0.003497 0.41836 8.16327
42 4WUJ FMN 0.01047 0.41022 8.16327
43 3A51 VDY 0.03196 0.40054 8.21918
44 1FP1 HCC 0.02033 0.41512 8.87097
45 3AHO 3A2 0.04732 0.40781 8.90411
46 4KCF AKM 0.009428 0.40362 8.90411
47 3WCA FPS 0.008315 0.41596 9.0411
48 3F5K CE5 0.005085 0.46103 9.58904
49 3MDV CL6 0.008091 0.42804 9.58904
50 2GTE VA 0.001535 0.44083 9.67742
51 2JFZ 003 0.004085 0.42778 9.77778
52 2JFZ DGL 0.004085 0.42778 9.77778
53 5F1R 42O 0.02228 0.42533 9.77778
54 2C0U FAD NBT 0.04117 0.41931 9.77778
55 4YC9 4C1 0.0002346 0.47884 9.78261
56 1X0P FAD 0.01923 0.41263 9.79021
57 5IXK 6EW 0.006422 0.41746 9.85915
58 4ZOM 4Q3 0.01493 0.40616 9.85915
59 5MBC FMN 0.009073 0.42689 10.2222
60 2AG8 NAP 0.01829 0.42527 10.274
61 4RDZ MYR 0.01294 0.41743 10.274
62 4H6U ACO 0.008362 0.41283 10.274
63 3WVS RRM 0.005125 0.45594 10.3286
64 1T0S BML 0.004535 0.40249 10.4651
65 4JD3 COA 0.02526 0.4217 10.7981
66 5IBE 69M 0.001534 0.49903 10.9589
67 5B4B LP5 0.0112 0.41923 10.9589
68 4XDZ NDP 0.03174 0.41914 10.9589
69 1LRI CLR 0.00327 0.4159 11.2245
70 5ECP JAA 0.002698 0.46791 11.6438
71 5ECP MET 0.002698 0.46791 11.6438
72 5ECP ATP 0.002802 0.46791 11.6438
73 5V3Y 5V8 0.003847 0.42623 12.2378
74 4RC8 STE 0.006251 0.42616 12.3288
75 5K52 OCD 0.01256 0.40186 12.3288
76 5CUQ NSC 0.02132 0.40708 12.3596
77 2GJ3 FAD 0.004887 0.42277 12.5
78 3GWZ SAH 0.007369 0.41658 13.0137
79 1M13 HYF 0.01697 0.41998 13.6986
80 5APK 76E 0.02137 0.40769 15.0235
81 3CLH NAD 0.003756 0.45053 15.0685
82 5NTW 98N 0.02757 0.40818 15.493
83 5APJ 76E 0.03231 0.4058 15.493
84 4MNS 2AX 0.03453 0.41604 15.7534
85 4XUB 43D 0.002049 0.43038 17.9487
86 1N5S ADL 0.01521 0.41863 21.4286
87 4RPL FAD 0.02229 0.44073 25.3425
88 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.005337 0.40401 29.4118
89 2DYR TGL 0.007126 0.44339 29.7872
90 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.008023 0.41427 46.5517
91 5UNJ RJW 0.00713 0.41614 50
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