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Receptor
PDB id Resolution Class Description Source Keywords
2WH8 1.7 Å EC: 1.14.-.- INTERACTION OF MYCOBACTERIUM TUBERCULOSIS CYP130 WITH HETERO ARYLAMINES MYCOBACTERIUM TUBERCULOSIS IRON HEME MONOOXYGENASE METAL-BINDING OXIDOREDUCTASE HYPOTHETICAL PROTEIN
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 HETERO ARYLAMINES MYCOBACTERIUM TUBERCULOSIS IRON HEME MONOOXYGENASE METAL-BINDING OXIDOREDUCTASE HYPOTHETICAL PROTEIN
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 15 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 13 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 with APoc: 132
This union binding pocket(no: 1) in the query (biounit: 2wh8.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 6MPT C30 0.968523
3 2A1L PCW 1.48148
4 4O4K 2PK 1.4881
5 4RF7 ARG 1.69492
6 2OBD PCW 1.93705
7 1UHK CZN 2.09424
8 5K53 STE 2.29008
9 3RJ5 NAD 2.3622
10 2ZCQ B65 2.38908
11 4YDQ HFG 2.42131
12 4YDQ ANP 2.42131
13 5G57 6M5 2.5
14 5AZC PGT 2.66667
15 2XXP DSL 2.76382
16 5V13 JH3 2.77778
17 5AAV GW5 2.77778
18 2QE4 JJ3 2.82258
19 4XVX P33 FDA 2.82776
20 4KBY C2E 2.89855
21 5F1R 42O 2.95359
22 5J6A P46 3
23 1YKJ FAD 3.04569
24 4CNK FAD 3.06905
25 4XT8 TMQ 3.10078
26 6DXL HG4 3.14136
27 6BR8 6OU 3.1746
28 6BR8 PGV 3.1746
29 3O55 FAD 3.2
30 3ZV6 4HB 3.20285
31 3ZV6 NAD 3.20285
32 4USF 6UI 3.28947
33 3KP6 SAL 3.31126
34 5FPN KYD 3.38983
35 4WGF HX2 3.41463
36 1GEG NAD 3.51562
37 2Q2V NAD 3.52941
38 5N7O 69Y 3.61991
39 3AY6 NAI 3.71747
40 5Y02 MXN 3.73832
41 5Y02 HBX 3.73832
42 1R37 NAD 3.7464
43 3WCA FPS 3.83562
44 2J8C SPO 3.84615
45 2J8C U10 3.84615
46 4KCF AKM 4.11622
47 5GT9 NAP 4.18251
48 4HEE 14R 4.25532
49 5ECP MET 4.35835
50 5ECP ATP 4.35835
51 1J78 VDY 4.35835
52 4KBS PX2 4.65116
53 3HB5 E2B 4.84262
54 3QKD HI0 4.97238
55 4YHQ G10 5.05051
56 5B4B LP5 5.24194
57 1MT1 AG2 5.30973
58 1N13 AG2 5.30973
59 2QQC AG2 5.35714
60 2QQD AG2 5.35714
61 3ZLR X0B 5.6962
62 2YC5 6BC 5.70175
63 4DDY DN6 5.70342
64 3T6E UQ9 5.81395
65 1ZAP A70 5.84795
66 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 6
67 3G4G D71 6.05327
68 3G58 988 6.05327
69 5C9J DAO 6.06061
70 3QUZ QUV 6.06061
71 3RUG DB6 6.06061
72 1XKQ NDP 6.07143
73 4F7E 0SH 6.12245
74 3VVY ET 6.18557
75 3HUJ AGH 6.33803
76 1U1B PAX 6.45161
77 2WOR 2AN 7
78 3Q8G PEE 7.1875
79 2QZT PLM 7.20721
80 3QMK SGN IDS SGN IDS 7.47664
81 5DY5 5GR 7.56579
82 5K52 OCD 7.74818
83 1T3Q FAD 7.98611
84 3GKJ HC3 8.18966
85 2Z7I 742 8.82353
86 1N8V BDD 8.92857
87 4EWH T77 9.09091
88 4C0C WVH 9.20097
89 6CAY ERG 9.46746
90 4XRZ SI6 9.68523
91 5W7B MYR 9.92908
92 3N9Y CLR 10.1695
93 3NA0 2DC 10.1695
94 6AYB KKK 10.6538
95 4RHP PEF 11.0638
96 4UHL VFV 11.6223
97 3MBG FAD 12.2302
98 3CX5 SMA 12.5
99 4MNS 2AX 12.5786
100 1EZV SMA 12.7273
101 4F4S EFO 13.1579
102 3SP6 IL2 13.6842
103 3H0A D30 14.4737
104 2FDW D3G 14.5278
105 2HI4 BHF 16.2228
106 2A06 SMA 16.6667
107 3UA1 08Y 17.1913
108 4NKW PLO 17.4334
109 5TZ1 VT1 17.6755
110 3MDV CL6 18.4019
111 1ZOA 140 19.3705
112 2Y69 CHD 20.2703
113 5Z84 CHD 20.5479
114 5ZCO CHD 20.5479
115 5W97 CHD 20.5479
116 4ZE0 VOR 20.8232
117 6BYM HC3 23.1527
118 3LXI CAM 29.7821
119 3ABA FLI 37.469
120 6G5Q EMZ 37.594
121 5NCB JZ3 38.1418
122 1Z8O DEB 38.8614
123 4J6C STR 39.2683
124 4DO1 ANN 40
125 6BLD DXJ 43.5835
126 5L92 C0R 44.878
127 5L92 MLA 44.878
128 2YOO K2B 44.9631
129 4B7S QLE 45.2785
130 5XJN 88L 46.7312
131 5GWE GWM 47.6543
132 3A51 VDY 48.4185
Pocket No.: 2; Query (leader) PDB : 2WH8; Ligand: II2; Similar sites found with APoc: 28
This union binding pocket(no: 2) in the query (biounit: 2wh8.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5FJN FAD 1.21065
2 4XNV BUR 1.21065
3 4LY9 S6P 1.69492
4 5MB4 NAG 1.74564
5 4BXK 1IU 1.93705
6 2X32 OTP 2.23464
7 2GJN NIS 2.43902
8 4CRL C1I 2.80702
9 5A8E XTK 3.1746
10 3RWP ABQ 3.21543
11 5DEY 59T 3.367
12 4QWT ACD 3.38983
13 4OIV XX9 3.53982
14 3AY6 BGC 3.71747
15 4XU6 TDA 3.80952
16 4TWP AXI 4.42804
17 3GZ9 D32 4.46097
18 4WNK 453 4.84262
19 2YLD CMO 5.51181
20 4Y30 SAH 7.40741
21 5EEH P9P 8.51064
22 4EN4 ATP 9.29487
23 4EN4 GT0 9.29487
24 4EN4 GT1 9.29487
25 3E85 BSU 10.1266
26 3E8T UQ8 14.0909
27 2DKN NAI 17.2549
28 2XFH CL6 39.2252
Pocket No.: 3; Query (leader) PDB : 2WH8; Ligand: II2; Similar sites found with APoc: 67
This union binding pocket(no: 3) in the query (biounit: 2wh8.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5CSD ACD None
2 5KK4 44E None
3 5N9T 8QQ 1.12045
4 4FWE FAD 1.21065
5 4EIL FOL 1.45278
6 3HYW DCQ 1.69492
7 4OAR 2S0 1.93798
8 1RSG FAD 2.17918
9 6BR9 PGV 2.22841
10 1IYK MYA 2.29592
11 2YNC YNC 2.60417
12 1ZED PNP 2.66344
13 3WYJ H78 2.7668
14 4M4Q 21A 2.90456
15 3SFI 3SF 2.90557
16 1I0B PEL 3.01205
17 5IM3 DTP 3.1477
18 4C2X NHW 3.17073
19 4D42 NAP 3.19149
20 4D42 W0I 3.19149
21 4FDV 0UK 3.34928
22 1GNI OLA 3.63196
23 3KO0 TFP 3.9604
24 5UGW GSH 4
25 3KDU NKS 4.33213
26 5ECP JAA 4.35835
27 5HGZ ACO 4.52675
28 5LX9 OLB 4.57746
29 5LOF 70R 4.60048
30 5CX6 CDP 4.60048
31 1R6N 434 4.73934
32 4J7Q B7N 4.8048
33 6CGN DA 4.84262
34 5IXH OTP 4.96894
35 3KXC PLM 5.06329
36 5OLK DTP 5.08475
37 3WUR O4B 5.84795
38 3G08 FEE 6.06061
39 3L9R L9R 6.12245
40 4ZGM 32M 6.55738
41 1OKC CXT 6.73401
42 2BVN ENX 6.87023
43 6B21 C9V 6.89655
44 1NU4 MLA 7.2165
45 5CHR 4NC 7.29927
46 3OKI OKI 7.72532
47 1EWF PC1 8.47458
48 2BCG GER 8.47458
49 1D6H COA 8.52713
50 1N6B DMZ 8.71671
51 3N7S 3N7 9.56522
52 4GUS FAD 10.4839
53 4GUT FAD 10.4839
54 4HSU FAD 10.4839
55 5LWY OLB 10.9244
56 5K7K 6RJ 11.138
57 5IF4 6AK 11.9497
58 4OGQ 1O2 13.4884
59 1RDT 570 13.6364
60 1FM9 570 13.8655
61 2UW1 GVM 14.2012
62 1XVB BHL 15.2941
63 5V4R MGT 19.1358
64 5M37 9SZ 30
65 2D5Z L35 31.5068
66 5M36 9SZ 34.2105
67 2Z3U CRR 43.0588
Pocket No.: 4; Query (leader) PDB : 2WH8; Ligand: II2; Similar sites found with APoc: 8
This union binding pocket(no: 4) in the query (biounit: 2wh8.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2HFP NSI 4.25532
2 3FEI CTM 4.49438
3 5O4J SAH 6.20438
4 5O4J 9KH 6.20438
5 2X34 UQ8 6.62983
6 1JQ9 PHE LEU SER TYR LYS 8.26446
7 3SM2 478 9.09091
8 4POJ 2VP 14.2857
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