Receptor
PDB id Resolution Class Description Source Keywords
5AHW 2.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF UNIVERSAL STRESS PROTEIN MSMEG_3811 IN COMPLEX WITH CAMP MYCOBACTERIUM SMEGMATIS STR. MC2 155 SIGNALING PROTEIN RV1636 HOMOLOG USP TYPE 1 HOMODIMER WALA-LIKE MOTIF ATP-BINDING MOTIF
Ref.: A UNIVERSAL STRESS PROTEIN (USP) IN MYCOBACTERIA BI J.BIOL.CHEM. V. 290 12731 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
POG F:1151;
D:1151;
C:1149;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
424.569 C21 H44 O8 C[C@H...
SO4 D:1149;
B:1149;
F:1150;
D:1150;
A:1150;
F:1149;
A:1149;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
CMP C:1148;
D:1148;
E:1148;
F:1148;
B:1148;
A:1148;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 3.32 uM
329.206 C10 H12 N5 O6 P c1nc(...
CL A:1151;
B:1150;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AHW 2.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF UNIVERSAL STRESS PROTEIN MSMEG_3811 IN COMPLEX WITH CAMP MYCOBACTERIUM SMEGMATIS STR. MC2 155 SIGNALING PROTEIN RV1636 HOMOLOG USP TYPE 1 HOMODIMER WALA-LIKE MOTIF ATP-BINDING MOTIF
Ref.: A UNIVERSAL STRESS PROTEIN (USP) IN MYCOBACTERIA BI J.BIOL.CHEM. V. 290 12731 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5AHW Kd = 3.32 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5AHW Kd = 3.32 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5AHW Kd = 3.32 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CMP; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 CMP 1 1
2 2BA 1 0.984848
3 SP1 0.757143 0.928571
4 RP1 0.757143 0.928571
5 1YD 0.727273 0.902778
6 4BW 0.727273 0.902778
7 1SY 0.653061 0.902778
8 1OR 0.635294 0.807692
9 4UR 0.626263 0.902778
10 7CH 0.580247 0.984615
11 6SX 0.573171 0.953846
12 6SZ 0.559524 0.984848
13 N6S 0.535354 0.914286
14 N6R 0.535354 0.914286
15 C2E 0.534091 0.902778
16 35G 0.534091 0.888889
17 PCG 0.534091 0.888889
18 1YC 0.53 0.875
19 Y3J 0.506667 0.753623
20 5CD 0.5 0.811594
21 XYA 0.5 0.826087
22 ACK 0.5 0.897059
23 ADN 0.5 0.826087
24 RAB 0.5 0.826087
25 6SW 0.494382 0.9
26 5AD 0.493151 0.776119
27 5N5 0.486842 0.8
28 75G 0.483146 0.890411
29 A4D 0.480519 0.8
30 M2T 0.475 0.736842
31 MTA 0.469136 0.777778
32 CC5 0.466667 0.850746
33 EP4 0.4625 0.756757
34 DTA 0.45679 0.816901
35 QQX 0.452381 0.835616
36 AMP 0.447059 0.927536
37 A 0.447059 0.927536
38 QQY 0.447059 0.847222
39 3DH 0.440476 0.777778
40 AMP MG 0.436782 0.875
41 3AM 0.435294 0.913043
42 ABM 0.431818 0.901408
43 J7C 0.431818 0.75
44 A2D 0.431818 0.928571
45 ZAS 0.430233 0.77027
46 7D7 0.428571 0.771429
47 S4M 0.426966 0.666667
48 6RE 0.425287 0.74026
49 SRA 0.425287 0.876712
50 3AD 0.425 0.838235
51 2AM 0.423529 0.9
52 AP2 0.422222 0.864865
53 A12 0.422222 0.864865
54 BA3 0.422222 0.928571
55 MAO 0.422222 0.740741
56 NEC 0.420455 0.726027
57 A3G 0.420455 0.780822
58 DSH 0.420455 0.727273
59 AOC 0.420455 0.802817
60 BEF ADP 0.419355 0.84
61 SFG 0.419355 0.753425
62 ADP BEF 0.419355 0.84
63 6JR 0.419048 0.927536
64 B4P 0.417582 0.928571
65 5AS 0.417582 0.741176
66 AP5 0.417582 0.928571
67 ADP 0.417582 0.901408
68 A3N 0.41573 0.767123
69 APC 0.414894 0.864865
70 SON 0.413043 0.864865
71 AN2 0.413043 0.888889
72 EEM 0.412371 0.691358
73 GJV 0.411111 0.730769
74 GGZ 0.41 0.78481
75 OVE 0.409091 0.863014
76 ADP MG 0.408602 0.863014
77 AU1 0.408602 0.876712
78 M33 0.408602 0.888889
79 CA0 0.408602 0.876712
80 ADX 0.408602 0.810127
81 A3P 0.406593 0.927536
82 5X8 0.404255 0.767123
83 50T 0.404255 0.888889
84 ATP 0.404255 0.901408
85 ACP 0.404255 0.876712
86 VO4 ADP 0.40404 0.888889
87 ADP VO4 0.40404 0.888889
88 SAM 0.402062 0.691358
89 0UM 0.401961 0.7
90 AQP 0.4 0.901408
91 APR 0.4 0.901408
92 PRX 0.4 0.876712
93 AR6 0.4 0.901408
94 5FA 0.4 0.901408
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AHW; Ligand: CMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5ahw.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5AHW; Ligand: CMP; Similar sites found: 52
This union binding pocket(no: 2) in the query (biounit: 5ahw.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC NBU 0.00024 0.50803 None
2 2BOS GLA GAL GLC 0.0002782 0.50708 None
3 3RK1 ATP 0.0001096 0.49151 None
4 4JAL SAH 0.0001254 0.48028 None
5 1C4Q GLA GAL BGC 0.004989 0.42002 None
6 4JWJ SAH 0.001195 0.4046 None
7 1QD0 RR6 0.01431 0.40246 None
8 4FK7 P34 0.01386 0.40119 None
9 1Q19 APC 0.0002217 0.44329 2.04082
10 5KJW 53C 0.01973 0.40703 2.04082
11 4JWF SAH 0.001694 0.40066 2.04082
12 1JJV ATP 0.01077 0.41848 2.72109
13 2OQ2 A3P 0.001774 0.41132 2.72109
14 4AVB CMP 0.01146 0.40308 3.40136
15 3BBH SFG 0.0003137 0.46048 4.08163
16 4JWH SAH 0.001383 0.41415 4.08163
17 2ZV2 609 0.01055 0.40884 4.08163
18 2WSI FAD 0.0001311 0.45141 4.7619
19 1JPA ANP 0.008254 0.41455 4.7619
20 3G6K POP 0.000136 0.40307 4.7619
21 3G6K FAD 0.0001473 0.40277 4.7619
22 3FIU AMP 0.0003424 0.48024 5.44218
23 4CNE SAH 0.0001652 0.46335 5.44218
24 5DNC ASN 0.002692 0.44241 5.44218
25 2ZWS PLM 0.02991 0.40904 5.44218
26 1GPM AMP 0.0003574 0.50679 6.12245
27 5H5F SAM 0.0001551 0.44349 6.12245
28 5EWK P34 0.01818 0.40696 6.12245
29 3BJE URA 0.006597 0.42973 6.80272
30 2W5P CL8 0.006402 0.42953 7.48299
31 3HQP FDP 0.007262 0.41664 7.48299
32 1H3F TYE 0.02262 0.40766 7.48299
33 1CT9 AMP 0.0007002 0.47117 8.84354
34 4R8L ASP 0.006292 0.42425 8.84354
35 1XNG ATP 0.0005754 0.44146 9.52381
36 1RQL VSO 0.01056 0.40882 9.52381
37 4MCC 21X 0.005772 0.41748 9.7561
38 5A7Y SAH 0.002269 0.44606 10.2041
39 3NK7 SAM 0.0003218 0.44321 10.2041
40 1VMK GUN 0.005941 0.42969 10.2041
41 4NDN PPK 0.02075 0.40287 10.2041
42 5EXK 5AD 0.02588 0.40012 10.2041
43 3GYQ SAM 0.002478 0.41439 10.8844
44 2PZ8 APC 0.001845 0.40847 11.5646
45 1FEC FAD 0.01572 0.41877 12.9252
46 4CNG SAH 0.000398 0.47187 13.6054
47 1YFS ALA 0.01753 0.40262 13.6054
48 1P9P SAH 0.003612 0.41818 14.2857
49 3FGC FMN 0.003137 0.40438 14.2857
50 1O94 AMP 0.00003264 0.49435 17.0068
51 5TWJ SAM 0.0002633 0.43245 19.7279
52 1MJH ATP 0.00000007237 0.58027 24.4898
Pocket No.: 3; Query (leader) PDB : 5AHW; Ligand: CMP; Similar sites found: 19
This union binding pocket(no: 3) in the query (biounit: 5ahw.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YJK URA 0.01066 0.41218 None
2 2FAV APR 0.01401 0.40328 2.04082
3 1YXM ADE 0.0113 0.41036 2.72109
4 2AJH MET 0.01208 0.41494 3.40136
5 2FN1 PYR 0.01964 0.406 3.40136
6 2A19 ANP 0.01412 0.40077 3.40136
7 3BBD SAH 0.001057 0.43244 4.08163
8 2WPF FAD 0.04303 0.42196 5.44218
9 2WPF WPF 0.04807 0.42055 5.44218
10 3LGS ADE 0.01117 0.41607 5.44218
11 1Q8Q MAN MMA 0.011 0.41801 6.12245
12 1Q8S MAN MMA 0.01302 0.41363 6.12245
13 1UKG MMA 0.01302 0.41012 6.12245
14 2PHX MAN MAN 0.01855 0.40435 6.12245
15 1Q8Y ADE 0.01623 0.40197 8.84354
16 5DA3 58V 0.01126 0.40548 9.52381
17 1WK8 VMS 0.01455 0.40015 14.966
18 2Z48 A2G 0.01894 0.40112 23.8095
19 2F5Z FAD 0.03661 0.40128 25.1701
Pocket No.: 4; Query (leader) PDB : 5AHW; Ligand: CMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5ahw.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5AHW; Ligand: CMP; Similar sites found: 6
This union binding pocket(no: 5) in the query (biounit: 5ahw.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3N9R TD3 0.01419 0.40066 1.36054
2 5U83 ZN8 0.01987 0.4019 2.04082
3 1Q8P MAN MMA 0.0212 0.40048 6.12245
4 1Q8O MAN MMA 0.02324 0.40032 6.12245
5 3PNA CMP 0.0168 0.40123 6.80272
6 5X2N ALA 0.01801 0.40466 14.966
Pocket No.: 6; Query (leader) PDB : 5AHW; Ligand: CMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5ahw.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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