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Receptor
PDB id Resolution Class Description Source Keywords
3PPQ 1.91 Å NON-ENZYME: BINDING STRUCTURES OF THE SUBSTRATE-BINDING PROTEIN PROVIDE INSIGHTS MULTIPLE COMPATIBLE SOLUTES BINDING SPECIFICITIES OF BACILLS UBTILIS ABC TRANSPORTER OPUC BACILLUS SUBTILIS ALPHA-BETA-ALPHA SANDWICH OSMOPROTECTANT TRANSPORT PROTEIN
Ref.: STRUCTURES OF THE SUBSTRATE-BINDING PROTEIN PROVIDE INTO THE MULTIPLE COMPATIBLE SOLUTE BINDING SPECIFI THE BACILLUS SUBTILIS ABC TRANSPORTER OPUC BIOCHEM.J. V. 436 283 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CHT A:401;
B:401;
Valid;
Valid;
none;
none;
Kd = 28 uM
104.171 C5 H14 N O C[N+]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PPQ 1.91 Å NON-ENZYME: BINDING STRUCTURES OF THE SUBSTRATE-BINDING PROTEIN PROVIDE INSIGHTS MULTIPLE COMPATIBLE SOLUTES BINDING SPECIFICITIES OF BACILLS UBTILIS ABC TRANSPORTER OPUC BACILLUS SUBTILIS ALPHA-BETA-ALPHA SANDWICH OSMOPROTECTANT TRANSPORT PROTEIN
Ref.: STRUCTURES OF THE SUBSTRATE-BINDING PROTEIN PROVIDE INTO THE MULTIPLE COMPATIBLE SOLUTE BINDING SPECIFI THE BACILLUS SUBTILIS ABC TRANSPORTER OPUC BIOCHEM.J. V. 436 283 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 3PPR Kd = 1.5 mM 4CS C6 H10 N2 O2 CC1=N[C@@H....
2 3PPQ Kd = 28 uM CHT C5 H14 N O C[N+](C)(C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 3PPR Kd = 1.5 mM 4CS C6 H10 N2 O2 CC1=N[C@@H....
2 3PPQ Kd = 28 uM CHT C5 H14 N O C[N+](C)(C....
3 5NXY - 1Y8 C5 H14 As O C[As](C)(C....
4 3R6U ic50 = 30.5 uM CHT C5 H14 N O C[N+](C)(C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 3PPR Kd = 1.5 mM 4CS C6 H10 N2 O2 CC1=N[C@@H....
2 3PPQ Kd = 28 uM CHT C5 H14 N O C[N+](C)(C....
3 5NXY - 1Y8 C5 H14 As O C[As](C)(C....
4 3R6U ic50 = 30.5 uM CHT C5 H14 N O C[N+](C)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CHT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CHT 1 1
2 ETM 0.411765 0.78125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PPQ; Ligand: CHT; Similar sites found with APoc: 162
This union binding pocket(no: 1) in the query (biounit: 3ppq.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 4YLU R30 0.653595
2 6EL3 NAP 0.96463
3 4YOI 4F4 0.980392
4 1PNF NDG NAG 1.28617
5 5TO8 7FM 1.41844
6 5E2N V14 1.52091
7 4NRT 2NG 1.60772
8 1KJ8 ATP 1.60772
9 1KJ8 GAR 1.60772
10 4PYW ACE THR THR ALA ILE NH2 1.73267
11 1IUP ALQ 1.77305
12 1Q5D EPB 1.92926
13 3EVF GTA 1.92926
14 4I6G FAD 1.92926
15 5YS9 FAD 1.92926
16 6MPT C30 2.0979
17 5ZFJ 9BF 2.20264
18 4PNI KQQ 2.2508
19 1N0U SO1 2.2508
20 3WMX NAD 2.2508
21 2FKA BEF 2.32558
22 1JQ3 AAT 2.36486
23 3C2O NTM 2.38095
24 6CGZ HL6 2.48227
25 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 2.57235
26 5MLR NAP 2.57235
27 5MLR GRQ 2.57235
28 5ICE 2H4 2.57235
29 2I7C AAT 2.57235
30 6CZY PMP 2.57235
31 2ZFU SAH 2.7907
32 1LDM NAD 2.89389
33 2PT9 2MH 2.89389
34 2WYA HMG 2.89389
35 5JJR SAH 2.89389
36 3C3N FMN 2.89389
37 3NJ4 NAD 2.89389
38 1PK8 ATP 2.89389
39 4NMC FAD 2.89389
40 3T7S SAM 2.98507
41 5CUQ NSC 2.99625
42 1P1C SAH 3.01508
43 4UTW RFW 3.05677
44 2BFR ADP 3.125
45 4K30 NLG 3.125
46 4NZN 2OU 3.21543
47 4NZN ANP 3.21543
48 5FAL SKT 3.21543
49 5FAL COA 3.21543
50 5UIJ TYD 3.21543
51 1MV8 NAD 3.21543
52 1MUU NAD 3.21543
53 3A28 NAD 3.48837
54 4JE5 PMP 3.53698
55 4JE5 PLP 3.53698
56 3AYI HCI 3.53698
57 3AYI FAD 3.53698
58 6ECU SAH 3.53698
59 6CEP NAD 3.53698
60 6CEP OXM 3.53698
61 1VGV UD1 3.53698
62 3A8T ATP 3.53698
63 2Q7V FAD 3.53698
64 2J4K U5P 3.53982
65 2JG1 TA6 3.63636
66 3GGF GVD 3.65448
67 4TMK T5A 3.75587
68 2I6A 5I5 3.76812
69 2WSA MYA 3.85852
70 2WSA 646 3.85852
71 5J7X FAD 3.85852
72 5W0N UPU 3.85852
73 5VCV 1N1 3.85852
74 4FC7 NAP 3.97112
75 4FC7 COA 3.97112
76 3WV8 ATP 4.12844
77 1ME8 RVP 4.18006
78 6ACS CIT 4.18006
79 5HWO HMG 4.18006
80 5M90 JIF 4.18006
81 5ABH YWN 4.18006
82 1GUZ NAD 4.18006
83 3EVG SAH 4.36364
84 3UR0 SVR 4.50161
85 3EYA TDP 4.50161
86 4YC0 5OF 4.60251
87 3PG7 PTY 4.6875
88 5IXG OTP 4.73373
89 5FOM A2H 4.811
90 3HNC TTP 4.82315
91 1PL6 572 4.82315
92 5M3E APR 4.84848
93 1F5F DHT 4.87805
94 4YZN 4K5 4.87805
95 5OMY 9YE 5.14469
96 1JW0 GUA 5.14469
97 3JQQ FAD 5.14469
98 3DLG GWE 5.14469
99 5WS9 AMP 5.14469
100 2JJQ SAH 5.14469
101 5LJB RTL 5.18518
102 4TUO SIA GAL SIA GLC NGA 5.45455
103 1XPM HMG 5.46624
104 2FR1 NDP 5.46624
105 3A4V PYR 5.46624
106 3A4V NAD 5.46624
107 1MJJ HAL 5.47945
108 5NBW 8SK 5.60748
109 1KDK DHT 5.64972
110 1JXZ BCA 5.94796
111 5GP0 GPP 6.04027
112 4N49 SAM 6.10932
113 4YFB PAC 6.10932
114 5FP4 YC8 6.10932
115 3VPH OXM 6.12903
116 3VPH NAD 6.12903
117 1OG1 TAD 6.19469
118 1ZQ9 SAM 6.31579
119 1V59 NAD 6.43087
120 4RPL FAD 6.75241
121 4P8K FAD 6.75241
122 4P8K 38C 6.75241
123 1FIQ FAD 6.75241
124 5A89 FMN 7.05128
125 5A89 ADP 7.05128
126 5KNK 11A 7.07396
127 9LDB NAD 7.07396
128 9LDT NAD 7.07396
129 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 7.36842
130 3O9L LPN 7.38636
131 5LI9 ACP 7.3955
132 2GMH UQ5 7.3955
133 3HKW IX6 7.71704
134 1LDN NAD 7.71704
135 4TW7 37K 7.8125
136 4QYS PLP SEP 8.03859
137 6AMI TRP 8.03859
138 1M5W DXP 9.0535
139 4NVQ SAH 9.12281
140 4NVQ 2OD 9.12281
141 1XVB BHL 9.41177
142 3K7S R52 9.49721
143 4QTU SAM 9.62963
144 2O66 FLC 9.62963
145 1N5S ADL 9.82143
146 5MW4 5JU 10.2894
147 3RFA SAM 12.2186
148 4YSX FAD 13.4615
149 1EWJ BLM 13.4921
150 1UWZ THU 13.9706
151 3HEE R5P 14.094
152 5O2D 9HH 14.5
153 1MEX RAC 15.0235
154 2YY7 NAD 15.7556
155 5WZU 7W3 16.2602
156 1WZ1 DNS 17.8862
157 1FLM FMN 18.0328
158 2EJU SAH 18.328
159 5NKN LOC 18.9655
160 3PH4 AOS 21.3018
161 2HKA C3S 22.3077
162 4ZRB COA 24.0876
Pocket No.: 2; Query (leader) PDB : 3PPQ; Ligand: CHT; Similar sites found with APoc: 92
This union binding pocket(no: 2) in the query (biounit: 3ppq.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5CB3 APR 1.0929
2 6FCX SAH 1.28617
3 3RWP ABQ 1.60772
4 1DLJ NAI 1.60772
5 5XFV FMN 1.60772
6 5Y9D FAD 2.2508
7 5M67 ADE 2.57235
8 5M67 3D1 2.57235
9 5M67 NAD 2.57235
10 3HAZ FAD 2.57235
11 3EPO MP5 2.57235
12 4K2G 1OQ 2.57235
13 4S28 SAH 2.57235
14 4S28 AIR 2.57235
15 5NMX FAD 2.57235
16 1NZY BCA 2.60223
17 2EXX NAP 2.61438
18 3EWK FAD 2.64317
19 4PNE SAH 2.64901
20 3OBK PBG 2.89389
21 3NJ4 AFX 2.89389
22 2HZY DHJ 2.89389
23 5DQ8 FLF 2.91667
24 2ORV 4TA 2.99145
25 1W4R TTP 3.07692
26 2FK8 SAM 3.21543
27 5K4W NAI 3.21543
28 5K4W THR 3.21543
29 2F5Z FAD 3.21543
30 1GQG DCD 3.21543
31 3HB5 E2B 3.21543
32 3HY3 10F 3.44828
33 5UAO FAD 3.53698
34 3LKZ SFG 3.53698
35 5FOI MY8 3.53698
36 3STD MQ0 3.63636
37 1IM8 SAI 3.68852
38 2A9W GA9 3.78788
39 4EUE NAI 3.85852
40 2X3F APC 3.85852
41 4NE2 ADP 3.85852
42 2P41 SAH 3.93443
43 2JDC CAO 4.10959
44 1I2B USQ 4.18006
45 1I2B UPG 4.18006
46 1I2B NAD 4.18006
47 3ABA FLI 4.18006
48 4JP3 CIT 4.60251
49 3OND NAD 4.82315
50 3OND ADN 4.82315
51 5F3I 5UJ 4.82315
52 4W6Z 8ID 4.82315
53 5UFN SAH 5.04202
54 1OZH HE3 5.14469
55 4Z87 5GP 5.14469
56 3T4L ZEA 5.18518
57 6ECT SAM 5.46624
58 1MH5 HAL 5.47945
59 2ZJ1 ARJ 5.78778
60 2ZJ1 NAD 5.78778
61 2BJF DXC 5.78778
62 5SVV FMN 5.83942
63 4NTC FAD 6.10932
64 4PAB THG 6.10932
65 1TPY SAH 6.27178
66 1KPH SAH 6.43087
67 1E8G FAD 6.43087
68 1KPG SAH 6.96864
69 5Y1G AKB 7.07396
70 5Y1G NAD 7.07396
71 1LVL NAD 7.3955
72 5WP5 SAH 7.3955
73 1LSS NAD 7.85714
74 4HIA FMN 7.95455
75 1L1E SAH 8.01394
76 5D4V SAH 8.58209
77 5YGF ASP GLN GLY ARG GLY ARG ARG ARG PRO 8.68167
78 5ERG SAM 9.6463
79 5YBN AKG 9.6463
80 2V0U FMN 11.6438
81 6F3M NAD 11.8971
82 4MIB 28M 12.2186
83 5FLJ QUE 12.9032
84 5XQL C2E 14.433
85 1NVM NAD 17.3633
86 2RDT 2RD 18.328
87 5O4J PJL 20.8029
88 5O4J 9KH 20.8029
89 5O4J SAH 20.8029
90 1O97 FAD 23.4848
91 1O97 AMP 23.4848
92 4ORR PE3 28.9474
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