Receptor
PDB id Resolution Class Description Source Keywords
2WH8 1.7 Å EC: 1.14.-.- INTERACTION OF MYCOBACTERIUM TUBERCULOSIS CYP130 WITH HETEROCYCLIC ARYLAMINES MYCOBACTERIUM TUBERCULOSIS IRON HEME MONOOXYGENASE METAL-BINDING OXIDOREDUCTASE HYPOTHETICAL PROTEIN COMPLETE PROTEOME
Ref.: INTERACTION OF MYCOBACTERIUM TUBERCULOSIS CYP130 WI HETEROCYCLIC ARYLAMINES. J.BIOL.CHEM. V. 284 25211 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:450;
B:450;
C:450;
D:450;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
II2 A:460;
B:460;
C:460;
D:460;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 1.08 uM
361.417 C20 H15 N3 O2 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WH8 1.7 Å EC: 1.14.-.- INTERACTION OF MYCOBACTERIUM TUBERCULOSIS CYP130 WITH HETEROCYCLIC ARYLAMINES MYCOBACTERIUM TUBERCULOSIS IRON HEME MONOOXYGENASE METAL-BINDING OXIDOREDUCTASE HYPOTHETICAL PROTEIN COMPLETE PROTEOME
Ref.: INTERACTION OF MYCOBACTERIUM TUBERCULOSIS CYP130 WI HETEROCYCLIC ARYLAMINES. J.BIOL.CHEM. V. 284 25211 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 2WH8 Kd = 1.08 uM II2 C20 H15 N3 O2 S c1cc(ccc1N....
2 2WHF Kd = 4.8 uM II4 C14 H13 N3 Cc1cccc(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2WH8 Kd = 1.08 uM II2 C20 H15 N3 O2 S c1cc(ccc1N....
2 2WHF Kd = 4.8 uM II4 C14 H13 N3 Cc1cccc(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2WH8 Kd = 1.08 uM II2 C20 H15 N3 O2 S c1cc(ccc1N....
2 2WHF Kd = 4.8 uM II4 C14 H13 N3 Cc1cccc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: II2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 II2 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WH8; Ligand: II2; Similar sites found: 64
This union binding pocket(no: 1) in the query (biounit: 2wh8.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2A1L PCW 0.004377 0.46361 1.48148
2 4O4K 2PK 0.01468 0.41306 1.4881
3 4RF7 ARG 0.004129 0.42834 1.69492
4 5IH9 6BF 0.03367 0.40838 1.79104
5 2OBD PCW 0.01572 0.42129 1.93705
6 2ZCQ B65 0.02636 0.4216 2.38908
7 5V13 JH3 0.01218 0.41199 2.77778
8 2QE4 JJ3 0.04894 0.41224 2.82258
9 4XVX P33 FDA 0.04619 0.40104 2.82776
10 4CNK FAD 0.03977 0.40838 3.06905
11 3O55 FAD 0.02889 0.40244 3.2
12 4USF 6UI 0.01846 0.40956 3.28947
13 2Q2V NAD 0.04582 0.40123 3.52941
14 5N7O 69Y 0.00762 0.42015 3.61991
15 1R37 NAD 0.01233 0.43147 3.7464
16 2J8C SPO 0.02423 0.4371 3.84615
17 4KCF AKM 0.02596 0.402 4.11622
18 5GT9 NAP 0.04034 0.40099 4.18251
19 4HEE 14R 0.01648 0.40721 4.25532
20 3KDU NKS 0.03381 0.41126 4.33213
21 5ECP MET 0.03423 0.41371 4.35835
22 5ECP ATP 0.03711 0.41351 4.35835
23 1J78 VDY 0.006415 0.41224 4.35835
24 5B4B LP5 0.02229 0.41216 5.24194
25 2QQC AG2 0.01047 0.40913 5.35714
26 1ZAP A70 0.02406 0.41044 5.84795
27 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.03251 0.41665 6
28 3G4G D71 0.01803 0.4035 6.05327
29 3G58 988 0.01867 0.4009 6.05327
30 1XKQ NDP 0.04004 0.40333 6.07143
31 1U1B PAX 0.03823 0.40223 6.45161
32 3Q8G PEE 0.03974 0.41868 7.1875
33 2QZT PLM 0.03209 0.40267 7.20721
34 5DY5 5GR 0.01346 0.44954 7.56579
35 5K52 OCD 0.01845 0.40642 7.74818
36 3GKJ HC3 0.02287 0.40006 8.18966
37 2Z7I 742 0.03008 0.43296 8.82353
38 4C0C WVH 0.01961 0.41506 9.20097
39 4XRZ SI6 0.003955 0.43999 9.68523
40 3N9Y CLR 0.0168 0.40679 10.1695
41 3NA0 2DC 0.01831 0.40492 10.1695
42 4RHP PEF 0.006364 0.42194 11.0638
43 4UHL VFV 0.02251 0.40207 11.6223
44 3MBG FAD 0.02497 0.4057 12.2302
45 4MNS 2AX 0.002778 0.47797 12.5786
46 3SP6 IL2 0.01045 0.41529 13.6842
47 3H0A D30 0.02772 0.4047 14.4737
48 2FDW D3G 0.008034 0.40758 14.5278
49 3UA1 08Y 0.006353 0.45397 17.1913
50 4NKW PLO 0.02096 0.40023 17.4334
51 5TZ1 VT1 0.01645 0.40724 17.6755
52 3MDV CL6 0.03322 0.40656 18.4019
53 1ZOA 140 0.005105 0.45276 19.3705
54 2Y69 CHD 0.008666 0.41041 20.2703
55 4ZE0 VOR 0.005108 0.44663 20.8232
56 3LXI CAM 0.004832 0.42542 29.7821
57 4J6C STR 0.001969 0.43665 39.2683
58 4L77 CNL 0.00421 0.42095 43.9698
59 5L92 C0R 0.001985 0.46645 44.878
60 5L92 MLA 0.01315 0.41704 44.878
61 2YOO K2B 0.0006783 0.4171 44.9631
62 5XJN 88L 0.0003598 0.45485 46.7312
63 5GWE GWM 0.006187 0.41299 47.6543
64 3A51 VDY 0.0006738 0.46963 48.4185
Pocket No.: 2; Query (leader) PDB : 2WH8; Ligand: II2; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 2wh8.bio4) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FJN FAD 0.04244 0.40676 1.21065
2 4XNV BUR 0.01964 0.40078 1.21065
3 4R33 SAH 0.03866 0.40052 2.17918
4 4R33 TRP 0.03866 0.40052 2.17918
5 2X32 OTP 0.0162 0.43067 2.23464
6 3QCQ 3Q0 0.01395 0.4547 2.24359
7 4CRL C1I 0.01847 0.41597 2.80702
8 5A8E XTK 0.02362 0.4002 3.1746
9 4QXR 1YE 0.03594 0.4032 3.19149
10 5DEY 59T 0.01349 0.43893 3.367
11 4QWT ACD 0.009692 0.4224 3.38983
12 4OIV XX9 0.03583 0.40716 3.53982
13 4ZOM 4Q3 0.04693 0.42059 4.44444
14 4RC8 STE 0.01644 0.40647 4.5045
15 4WNK 453 0.02492 0.40577 4.84262
16 3D78 NBB 0.02029 0.41607 9.2437
17 3E8T UQ8 0.02724 0.42468 14.0909
18 4UBS DIF 0.002342 0.45058 36.6412
19 4DO1 ANN 0.01069 0.40221 40
Pocket No.: 3; Query (leader) PDB : 2WH8; Ligand: II2; Similar sites found: 26
This union binding pocket(no: 3) in the query (biounit: 2wh8.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CSD ACD 0.03033 0.40745 None
2 4FWE FAD 0.03788 0.4068 1.21065
3 3HYW DCQ 0.01885 0.40215 1.69492
4 4OAR 2S0 0.01567 0.40032 1.93798
5 1RSG FAD 0.04569 0.40172 2.17918
6 2YNC YNC 0.02963 0.40504 2.60417
7 5F1R 42O 0.005289 0.43107 2.95359
8 1I0B PEL 0.01525 0.42388 3.01205
9 4C2X NHW 0.02819 0.41 3.17073
10 5IR4 ZPE 0.02931 0.41091 3.87409
11 5ECP JAA 0.04027 0.40111 4.35835
12 5HGZ ACO 0.02024 0.40127 4.52675
13 4J7Q B7N 0.009994 0.42781 4.8048
14 5IXH OTP 0.04465 0.40142 4.96894
15 3KXC PLM 0.01239 0.41163 5.06329
16 5D59 78M 0.03876 0.40545 5.08475
17 4IEH 1E9 0.0195 0.40058 5.91716
18 3G08 FEE 0.01386 0.43587 6.06061
19 1OKC CXT 0.01529 0.40252 6.73401
20 1N6B DMZ 0.01061 0.40266 8.71671
21 4GUT FAD 0.04486 0.40529 10.4839
22 5K7K 6RJ 0.01202 0.41373 11.138
23 5IF4 6AK 0.009232 0.42213 11.9497
24 1FM9 570 0.01624 0.41261 13.8655
25 5V4R MGT 0.009809 0.42898 19.1358
26 2D5Z L35 0.01494 0.44658 31.5068
Pocket No.: 4; Query (leader) PDB : 2WH8; Ligand: II2; Similar sites found: 5
This union binding pocket(no: 4) in the query (biounit: 2wh8.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1E7S NAP 0.04318 0.40052 2.18069
2 5AAV GW5 0.03461 0.42271 2.77778
3 2HFP NSI 0.01524 0.41379 4.25532
4 1JQ9 PHE LEU SER TYR LYS 0.03607 0.40467 8.26446
5 3SM2 478 0.04492 0.4046 9.09091
Feedback