Receptor
PDB id Resolution Class Description Source Keywords
5edl 1.95 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF AN S-COMPONENT OF ECF TRANSPORTER BACILLUS SUBTILIS MEMBRANE TRANSPORT PROTEIN TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURE OF A GROUP I ENERGY COUPLING FACT VITAMIN TRANSPORTER S COMPONENT IN COMPLEX WITH ITS SUBSTRATE. CELL CHEM BIOL V. 23 827 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPG A:203;
A:202;
Invalid;
Invalid;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
VIB A:201;
Valid;
none;
Kd = 4.5 nM
265.355 C12 H17 N4 O S Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EDL 1.95 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF AN S-COMPONENT OF ECF TRANSPORTER BACILLUS SUBTILIS MEMBRANE TRANSPORT PROTEIN TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURE OF A GROUP I ENERGY COUPLING FACT VITAMIN TRANSPORTER S COMPONENT IN COMPLEX WITH ITS SUBSTRATE. CELL CHEM BIOL V. 23 827 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 5EDL Kd = 4.5 nM VIB C12 H17 N4 O S Cc1c(sc[n+....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 5EDL Kd = 4.5 nM VIB C12 H17 N4 O S Cc1c(sc[n+....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 5EDL Kd = 4.5 nM VIB C12 H17 N4 O S Cc1c(sc[n+....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: VIB; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 VIB 1 1
2 TPS 0.686567 0.782609
3 TPP 0.621622 0.75
4 VNP 0.621622 0.72
5 TMV 0.605263 0.739726
6 TDP 0.605263 0.760563
7 V4E 0.589744 0.75
8 FTP 0.469136 0.73913
9 NDQ 0.452381 0.683544
10 2TP 0.435294 0.697368
11 HMH 0.421053 0.603448
Similar Ligands (3D)
Ligand no: 1; Ligand: VIB; Similar ligands found: 233
No: Ligand Similarity coefficient
1 FT2 0.9400
2 FT3 0.9389
3 TCL 0.9385
4 FB4 0.9373
5 FT1 0.9363
6 C6Z 0.9320
7 TLT 0.9318
8 9JH 0.9228
9 DCN 0.9207
10 W1G 0.9205
11 PV4 0.9180
12 7ZO 0.9176
13 9AG 0.9174
14 43F 0.9155
15 UMP 0.9154
16 JA3 0.9151
17 A7Q 0.9145
18 G8V 0.9140
19 5NR 0.9131
20 8OE 0.9130
21 8OB 0.9129
22 YUG 0.9121
23 J47 0.9119
24 H5E 0.9110
25 3W1 0.9110
26 4EU 0.9105
27 E9P 0.9105
28 7EL 0.9100
29 CH8 0.9073
30 69K 0.9069
31 XYS XYS 0.9066
32 9W7 0.9062
33 5R8 0.9061
34 QTD 0.9061
35 HGK 0.9053
36 KUP 0.9052
37 TCC 0.9050
38 QTJ 0.9049
39 MJ5 0.9037
40 H48 0.9036
41 5F4 0.9019
42 QTV 0.9010
43 WCU 0.9008
44 TCT 0.9001
45 27R 0.8990
46 27M 0.8989
47 BGK 0.8978
48 FPL 0.8975
49 0QX 0.8973
50 5YA 0.8971
51 531 0.8969
52 TYP 0.8952
53 9VQ 0.8948
54 6SY 0.8948
55 OUL 0.8939
56 R7T 0.8935
57 2GA 0.8925
58 5R9 0.8920
59 9FG 0.8920
60 CMP 0.8917
61 JPB 0.8915
62 0OO 0.8911
63 YE6 0.8911
64 9X3 0.8910
65 5DE 0.8910
66 S0F 0.8908
67 A18 0.8900
68 CC7 0.8894
69 4DE 0.8891
70 S1C 0.8886
71 IWH 0.8885
72 PV1 0.8885
73 PFT 0.8885
74 F63 0.8883
75 A8K 0.8881
76 J27 0.8875
77 ERZ 0.8873
78 KHP 0.8871
79 CHV 0.8871
80 KW7 0.8868
81 JFS 0.8867
82 3VR 0.8863
83 C4F 0.8845
84 TMP 0.8841
85 GJG 0.8841
86 URI 0.8840
87 HX8 0.8838
88 6WR 0.8837
89 TVZ 0.8834
90 J84 0.8833
91 DFL 0.8829
92 536 0.8829
93 4HY 0.8829
94 4MP 0.8828
95 F91 0.8825
96 AWE 0.8824
97 U5P 0.8823
98 DBE 0.8820
99 HVE 0.8813
100 Q9P 0.8807
101 NWL 0.8801
102 1EP 0.8799
103 I0D 0.8797
104 72H 0.8795
105 TDI 0.8793
106 5VU 0.8792
107 A6H 0.8789
108 CUT 0.8786
109 XDN XYP 0.8786
110 4FP 0.8785
111 1KN 0.8783
112 AT2 0.8778
113 XYP XYP 0.8776
114 613 0.8775
115 22F 0.8775
116 N2Y 0.8774
117 A9K 0.8773
118 PSU 0.8772
119 2OH 0.8771
120 BZM 0.8767
121 U4J 0.8767
122 S46 0.8766
123 F4U 0.8765
124 5CQ 0.8761
125 9HK 0.8757
126 0OM 0.8756
127 TFQ 0.8754
128 QRP 0.8751
129 DCM 0.8751
130 4WF 0.8750
131 A11 0.8749
132 QTK 0.8747
133 47X 0.8743
134 RKN 0.8741
135 LVY 0.8741
136 LLG 0.8738
137 XYP XDN 0.8736
138 N0H 0.8734
139 2DT 0.8730
140 FCW 0.8730
141 TPM 0.8729
142 8UY 0.8728
143 5PP 0.8728
144 IM4 0.8728
145 2JX 0.8726
146 XDL XYP 0.8723
147 6MD 0.8722
148 IGP 0.8720
149 EXG 0.8719
150 F0C 0.8718
151 J3B 0.8716
152 2L1 0.8715
153 EMU 0.8715
154 O0D 0.8714
155 RP1 0.8711
156 LOX XYP 0.8709
157 205 0.8703
158 SP1 0.8703
159 72E 0.8702
160 FMQ 0.8700
161 XIF XYP 0.8700
162 C2M 0.8699
163 EF2 0.8699
164 MQS 0.8697
165 4CF 0.8697
166 I5A 0.8697
167 N1Y 0.8695
168 42R 0.8694
169 A4N 0.8692
170 A4T 0.8692
171 RV1 0.8691
172 1SF 0.8688
173 D64 0.8688
174 D2S 0.8683
175 MZR 0.8681
176 Q8D 0.8681
177 JE7 0.8681
178 GJB 0.8681
179 MDR 0.8675
180 QTS 0.8668
181 3D1 0.8659
182 0OP 0.8653
183 EAT 0.8652
184 ZTW 0.8649
185 JD7 0.8646
186 TOP 0.8646
187 72D 0.8642
188 XYP XIF 0.8638
189 4PG 0.8637
190 BDJ 0.8636
191 1OX 0.8635
192 92O 0.8634
193 HJ1 0.8634
194 S45 0.8629
195 JFZ 0.8626
196 DU 0.8625
197 CW6 0.8624
198 MTA 0.8624
199 H4B 0.8624
200 TGW 0.8623
201 VJP 0.8620
202 5CK 0.8618
203 C5P 0.8613
204 A4V 0.8611
205 848 0.8608
206 ADN 0.8608
207 J5Z 0.8607
208 JF5 0.8607
209 26C 0.8605
210 ZYC 0.8605
211 XIL 0.8605
212 EQW 0.8604
213 54E 0.8602
214 BC5 0.8600
215 IO2 0.8599
216 KYN 0.8595
217 CUH 0.8593
218 6JD 0.8583
219 Q8G 0.8583
220 D4M 0.8583
221 XYP XIM 0.8581
222 GF7 0.8581
223 GEN 0.8580
224 3AD 0.8578
225 DDN 0.8575
226 XYP XYS 0.8574
227 U 0.8572
228 3WK 0.8570
229 KWK 0.8563
230 6EL 0.8556
231 6WU 0.8550
232 PQS 0.8518
233 5AD 0.8502
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EDL; Ligand: VIB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5edl.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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