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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 1443 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 1205 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 1039 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: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 2BA 1 0.984848
2 CMP 1 1
3 RP1 0.757143 0.928571
4 SP1 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 N6R 0.535354 0.914286
14 N6S 0.535354 0.914286
15 PCG 0.534091 0.888889
16 35G 0.534091 0.888889
17 C2E 0.534091 0.902778
18 1YC 0.53 0.875
19 Y3J 0.506667 0.753623
20 XYA 0.5 0.826087
21 5CD 0.5 0.811594
22 ACK 0.5 0.897059
23 RAB 0.5 0.826087
24 ADN 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 LMS 0.447059 0.7875
37 AMP 0.447059 0.927536
38 QQY 0.447059 0.847222
39 A 0.447059 0.927536
40 3DH 0.440476 0.777778
41 3AM 0.435294 0.913043
42 A2D 0.431818 0.928571
43 J7C 0.431818 0.75
44 ABM 0.431818 0.901408
45 ZAS 0.430233 0.77027
46 7D7 0.428571 0.771429
47 S4M 0.426966 0.666667
48 SRA 0.425287 0.876712
49 6RE 0.425287 0.74026
50 3AD 0.425 0.838235
51 2AM 0.423529 0.9
52 BA3 0.422222 0.928571
53 A12 0.422222 0.864865
54 AP2 0.422222 0.864865
55 MAO 0.422222 0.740741
56 DSH 0.420455 0.727273
57 NEC 0.420455 0.726027
58 AOC 0.420455 0.802817
59 A3G 0.420455 0.780822
60 SFG 0.419355 0.753425
61 6JR 0.419048 0.927536
62 ADP 0.417582 0.901408
63 AP5 0.417582 0.928571
64 5AS 0.417582 0.741176
65 B4P 0.417582 0.928571
66 A3N 0.41573 0.767123
67 APC 0.414894 0.864865
68 AN2 0.413043 0.888889
69 SON 0.413043 0.864865
70 AT4 0.413043 0.864865
71 EEM 0.412371 0.691358
72 GJV 0.411111 0.730769
73 GGZ 0.41 0.78481
74 OVE 0.409091 0.863014
75 M33 0.408602 0.888889
76 ADX 0.408602 0.810127
77 AU1 0.408602 0.876712
78 CA0 0.408602 0.876712
79 A3P 0.406593 0.927536
80 5X8 0.404255 0.767123
81 ATP 0.404255 0.901408
82 ACP 0.404255 0.876712
83 HEJ 0.404255 0.901408
84 50T 0.404255 0.888889
85 ADP VO4 0.40404 0.888889
86 VO4 ADP 0.40404 0.888889
87 SAM 0.402062 0.691358
88 0UM 0.401961 0.7
89 AR6 0.4 0.901408
90 AQP 0.4 0.901408
91 5FA 0.4 0.901408
92 APR 0.4 0.901408
93 PRX 0.4 0.876712
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AHW; Ligand: CMP; Similar sites found with APoc: 152
This union binding pocket(no: 1) in the query (biounit: 5ahw.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC NBU None
2 2BOS GLA GAL GLC None
3 4JAL SAH None
4 3RK1 ATP None
5 4JWJ SAH None
6 1V2X SAM None
7 3RK0 AMP None
8 3KVY URA None
9 3H8V ATP None
10 1QD0 RR6 None
11 4YJK URA None
12 4FK7 P34 None
13 6FX2 FUC C4W NAG BMA MAN NAG GAL None
14 3PD2 A3S 1.36054
15 6F5W KG1 1.36054
16 5J60 FAD 1.36054
17 3N9R TD3 1.36054
18 1Q19 APC 2.04082
19 4JWF SAH 2.04082
20 4LAE NAP 2.04082
21 4LAE 1VM 2.04082
22 5KJW 53C 2.04082
23 4DQ2 BTX 2.04082
24 5U83 ZN8 2.04082
25 2OQ2 A3P 2.72109
26 4M0R 644 2.72109
27 1YXM ADE 2.72109
28 1JJV ATP 2.72109
29 3ZF8 GDP 3.40136
30 1X7D ORN 3.40136
31 1X7D NAD 3.40136
32 3BBH SFG 4.08163
33 3BBD SAH 4.08163
34 4JWH SAH 4.08163
35 1WXI AMP 4.08163
36 2RAB NAD 4.08163
37 1BZL FAD 4.08163
38 1BZL GCG 4.08163
39 2ZV2 609 4.08163
40 2GZ3 NAP 4.08163
41 4RRG A3T 4.25532
42 4K49 HFQ 4.41176
43 3G6K FAD 4.7619
44 2WSI FAD 4.7619
45 3O7B SAH 4.7619
46 4AP3 FAD 4.7619
47 4AP3 NAP 4.7619
48 2BNE U5P 4.7619
49 3SAO DBH 4.7619
50 4HA6 FAD 4.7619
51 3G6K POP 4.7619
52 2JK0 ASP 4.7619
53 5N0O SAM 4.7619
54 4RR7 A3S 5.14706
55 1KOR SIN 5.44218
56 1KOR ANP 5.44218
57 1KOR ARG 5.44218
58 4CNE SAH 5.44218
59 1MXI SAH 5.44218
60 5DNC ASN 5.44218
61 3FIU AMP 5.44218
62 4XTX 590 5.44218
63 3LGS ADE 5.44218
64 3T7S SAM 5.44218
65 2RCU BUJ 5.44218
66 1LVK MNT BEF 5.44218
67 5Y77 FAD 5.44218
68 1GPM AMP 6.12245
69 1JGT CMA 6.12245
70 1JGT APC 6.12245
71 5H5F SAM 6.12245
72 5O0B 9FE 6.12245
73 2HIM ASN 6.12245
74 1UKG MMA 6.12245
75 2PHX MAN MAN 6.12245
76 1Q8V MAN MAN 6.12245
77 6EMU SAM 6.80272
78 3BJE URA 6.80272
79 5J5R IMP 6.80272
80 5J5R 6G1 6.80272
81 1O97 FAD 7.48299
82 1O97 AMP 7.48299
83 1RHC F42 ACN 7.48299
84 2W5P CL8 7.48299
85 2C6Q NDP 7.48299
86 1G51 AMP 7.48299
87 3HQP FDP 7.48299
88 2RGO FAD 7.48299
89 1WPY BTN 7.48299
90 2DXU BT5 7.48299
91 1KHZ ADV 7.48299
92 1H3F TYE 7.48299
93 5O96 SAM 8.16327
94 5WS9 AMP 8.16327
95 5X68 FAD 8.16327
96 6AMI TRP 8.16327
97 3HAZ FAD 8.16327
98 1PVN MZP 8.16327
99 4YNU FAD 8.16327
100 5L95 AMP 8.75
101 5YRV 5AD 8.75912
102 1K97 ASP 8.84354
103 1K97 CIR 8.84354
104 1CT9 AMP 8.84354
105 4R8L ASP 8.84354
106 6MPT C30 8.84354
107 3T31 FAD 8.84354
108 3T31 DCQ 8.84354
109 1XNG ATP 9.52381
110 5HSA FAS 9.52381
111 5X8G S0N 9.52381
112 1RYI FAD 9.52381
113 3LXD FAD 9.52381
114 5ESO ISC 9.52381
115 5ESO TDP 9.52381
116 4YKG FAD 9.52381
117 4MCC 21X 9.7561
118 4NJS G08 10.101
119 3NK7 SAM 10.2041
120 3COW 52H 10.2041
121 5TH5 MET 10.2041
122 1VMK GUN 10.2041
123 5U8U FAD 10.2041
124 5A7Y SAH 10.2041
125 3GYQ SAM 10.8844
126 3F8D FAD 10.8844
127 2RKV ZBA 10.8844
128 2PZ8 APC 11.5646
129 3DLA NXX 11.5646
130 1GPE FAD 11.5646
131 6F97 FAD 12.2449
132 4CNG SAH 13.6054
133 1YFS ALA 13.6054
134 3FGC FMN 14.2857
135 1P9P SAH 14.2857
136 5BSH PRO 16.3265
137 4BVA NDP 16.3265
138 1O94 AMP 17.0068
139 4UTG ANP 17.0068
140 2FJK 13P 17.0068
141 4NMC FAD 17.6871
142 2ZZV LAC 17.6871
143 3GD4 FAD 18.3673
144 1KQP ADJ 19.0476
145 1EFV FAD 19.7279
146 1EFV AMP 19.7279
147 5TWJ SAM 19.7279
148 2BSA NAP 19.7279
149 2BSA FAD 19.7279
150 1MJH ATP 24.4898
151 2F5Z FAD 25.1701
152 3RNM FAD 25.1701
Pocket No.: 2; Query (leader) PDB : 5AHW; Ligand: CMP; Similar sites found with APoc: 32
This union binding pocket(no: 2) in the query (biounit: 5ahw.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3WGT FAD None
2 1C4Q GLA GAL BGC None
3 4M7V NAP None
4 6F7L FAD 2.04082
5 4AVB CMP 3.40136
6 2RAB FAD 4.08163
7 1JPA ANP 4.7619
8 4TVD BGC 5.44218
9 2ZWS PLM 5.44218
10 5OCG 9R5 6.12245
11 5OD2 GLC 6.80272
12 5T63 ALA ALA ALA ALA 7.48299
13 3G5N PB2 7.48299
14 2VL1 GLY GLY 8.16327
15 2J5V RGP 8.16327
16 4KCT FDP 8.16327
17 4J56 FAD 8.84354
18 1NXJ TLA 8.84354
19 3FQ8 PMP 8.84354
20 1Q0H NDP 8.84354
21 1RQL VSO 9.52381
22 2HQM FAD 10.2041
23 4NDN PPK 10.2041
24 5EXK 5AD 10.2041
25 3I54 CMP 10.4418
26 6FA4 D1W 12.1387
27 1FEC FAD 12.9252
28 3QVP FAD 12.9252
29 5UAV NDP 15.6463
30 3HRD NIO 16.3265
31 2CDC XYS 16.3265
32 1S4P GDP 17.6871
Pocket No.: 3; Query (leader) PDB : 5AHW; Ligand: CMP; Similar sites found with APoc: 34
This union binding pocket(no: 3) in the query (biounit: 5ahw.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4USR FAD None
2 3EFS BTN 1.36054
3 1HKU NAD 1.36054
4 2FAV APR 2.04082
5 2AJH MET 3.40136
6 5XH2 NPO 3.40136
7 2FN1 PYR 3.40136
8 2A19 ANP 3.40136
9 1ELI PYC 4.08163
10 1YB5 NAP 4.08163
11 1AOE NDP 4.7619
12 1AOE GW3 4.7619
13 5FEU NAP 4.7619
14 2WPF FAD 5.44218
15 2WPF WPF 5.44218
16 2VZ0 D64 5.44218
17 2VZ0 NAP 5.44218
18 1Q8Q MAN MMA 6.12245
19 1Q8S MAN MMA 6.12245
20 1GVF PGH 6.80272
21 4JDR FAD 6.80272
22 1H74 ADP 6.80272
23 1V59 FAD 6.80272
24 1Q8Y ADE 8.84354
25 1FL2 FAD 9.35484
26 4YKG NAD 9.52381
27 1MXH DHF 10.8844
28 1MXH NAP 10.8844
29 5XHA FRU 14.966
30 1WK8 VMS 14.966
31 5WAN FMN 19.0476
32 1LVL FAD 23.1293
33 2Z48 A2G 23.8095
34 5J5Z FAD 25.1701
Pocket No.: 4; Query (leader) PDB : 5AHW; Ligand: CMP; Similar sites found with APoc: 24
This union binding pocket(no: 4) in the query (biounit: 5ahw.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5CLO NS8 None
2 4AP9 1PS 2.04082
3 1U72 NDP 2.72109
4 1U72 MTX 2.72109
5 1F0X FAD 3.40136
6 1OMO NAD 3.40136
7 5YB7 FAD 4.08163
8 5YB7 ORN 4.08163
9 6B2W AG2 4.08163
10 5C8W PCG 4.1958
11 3CGB FAD 4.7619
12 5UKL SIX 4.7619
13 3VZ3 NAP 4.7619
14 3VZ3 SSN 4.7619
15 4Z24 FAD 6.80272
16 4YNU LGC 8.16327
17 3H4V NAP 8.16327
18 3H4V DVP 8.16327
19 3U7S 017 11.1111
20 3UOY FAD 12.9252
21 3UOY NAP 12.9252
22 4M8X KGQ 16.1616
23 2D3M COA 18.3673
24 1O9U ADZ 24.4898
Pocket No.: 5; Query (leader) PDB : 5AHW; Ligand: CMP; Similar sites found with APoc: 17
This union binding pocket(no: 5) in the query (biounit: 5ahw.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3QFA FAD 3.40136
2 5V2J 7WV 3.40136
3 5V2J UDP 3.40136
4 2R4J FAD 6.12245
5 2R4J 13P 6.12245
6 1Q8V MAN MAN MAN 6.12245
7 1Q8P MAN MMA 6.12245
8 1Q8O MAN MMA 6.12245
9 3PNA CMP 6.80272
10 4UP3 FAD 9.52381
11 1RRM APR 10.8844
12 6FP4 FAD 11.5646
13 6H3O FAD 11.5646
14 5X2N ALA 14.966
15 6C8X BVR 15.1515
16 3AYI FAD 17.6871
17 3AYI HCI 17.6871
Pocket No.: 6; Query (leader) PDB : 5AHW; Ligand: CMP; Similar sites found with APoc: 3
This union binding pocket(no: 6) in the query (biounit: 5ahw.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5U5N NAD 4.08163
2 4M1U MBG A2G 6.80272
3 2GAG FOA 9.52381
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