Receptor
PDB id Resolution Class Description Source Keywords
3NIP 2.5 Å EC: 3.5.3.17 CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA GUANIDINOPROPION COMPLEXED WITH 1,6-DIAMINOHEXANE PSEUDOMONAS AERUGINOSA GUANIDINOPROPIONASE GPUA PA0288 HYDROLASE
Ref.: CRYSTAL STRUCTURES OF PSEUDOMONAS AERUGINOSA GUANIDINOBUTYRASE AND GUANIDINOPROPIONASE, MEMBERS UREOHYDROLASE SUPERFAMILY J.STRUCT.BIOL. V. 175 329 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
16D B:327;
B:328;
D:327;
D:328;
E:327;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 submit data
116.205 C6 H16 N2 C(CCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NIP 2.5 Å EC: 3.5.3.17 CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA GUANIDINOPROPION COMPLEXED WITH 1,6-DIAMINOHEXANE PSEUDOMONAS AERUGINOSA GUANIDINOPROPIONASE GPUA PA0288 HYDROLASE
Ref.: CRYSTAL STRUCTURES OF PSEUDOMONAS AERUGINOSA GUANIDINOBUTYRASE AND GUANIDINOPROPIONASE, MEMBERS UREOHYDROLASE SUPERFAMILY J.STRUCT.BIOL. V. 175 329 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3NIP - 16D C6 H16 N2 C(CCCN)CCN
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3NIP - 16D C6 H16 N2 C(CCCN)CCN
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3NIP - 16D C6 H16 N2 C(CCCN)CCN
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 16D; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 16D 1 1
2 DIA 0.909091 1
3 N2P 0.818182 0.95
4 PUT 0.636364 0.9
5 13D 0.545455 0.727273
6 AML 0.4375 0.6
7 011 0.434783 0.666667
8 KQY 0.428571 0.666667
9 8AC 0.416667 0.666667
10 GC7 0.4 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: 16D; Similar ligands found: 236
No: Ligand Similarity coefficient
1 OCT 0.9967
2 HE4 0.9768
3 PG0 0.9760
4 BHL 0.9718
5 BHL BHL 0.9709
6 AE3 0.9663
7 YIV 0.9637
8 OYA 0.9619
9 AG2 0.9566
10 HPN 0.9546
11 O8Y 0.9542
12 6NA 0.9540
13 SHV 0.9536
14 HE2 0.9533
15 N6C 0.9522
16 ACA 0.9520
17 OC9 0.9512
18 266 0.9503
19 BHH 0.9496
20 HTX 0.9467
21 PG3 0.9454
22 GUA 0.9420
23 NSD 0.9418
24 5XA 0.9417
25 3OL 0.9414
26 IXW 0.9409
27 HP6 0.9386
28 SHO 0.9376
29 SIN 0.9362
30 MHN 0.9346
31 DAV 0.9338
32 4HA 0.9335
33 1KA 0.9330
34 4SD 0.9329
35 MET 0.9303
36 9J3 0.9294
37 ORN 0.9290
38 FUM 0.9271
39 LYN 0.9267
40 0VT 0.9263
41 GLU 0.9263
42 NF3 0.9260
43 NTU 0.9248
44 URP 0.9228
45 GLN 0.9226
46 49F 0.9225
47 LYS 0.9216
48 3OM 0.9207
49 DQY 0.9207
50 HX2 0.9205
51 GLY GLY 0.9188
52 AKG 0.9185
53 ASP 0.9180
54 7C3 0.9170
55 2CO 0.9161
56 VKC 0.9156
57 OKG 0.9151
58 SPD 0.9145
59 S8V 0.9144
60 ODI 0.9143
61 SSN 0.9141
62 NWH 0.9137
63 BUB 0.9136
64 XRG 0.9135
65 SHF 0.9125
66 MED 0.9122
67 AL0 0.9121
68 HCS 0.9115
69 LEA 0.9113
70 NMH 0.9104
71 NLE 0.9097
72 LEU 0.9092
73 7BC 0.9091
74 ABU 0.9086
75 LMR 0.9085
76 EOU 0.9083
77 MLT 0.9083
78 1SP 0.9082
79 ONH 0.9080
80 9X6 0.9079
81 AJ3 0.9077
82 7CL 0.9071
83 4MV 0.9065
84 OCA 0.9063
85 98J 0.9063
86 2IT 0.9063
87 0L1 0.9061
88 OEG 0.9060
89 OAA 0.9058
90 5BR 0.9055
91 ASN 0.9053
92 650 0.9046
93 PE9 0.9044
94 K6V 0.9040
95 MEQ 0.9038
96 DGL 0.9035
97 MSE 0.9026
98 OGA 0.9025
99 PGA 0.9002
100 A8C 0.8998
101 D10 0.8995
102 URO 0.8980
103 GGL 0.8979
104 MHO 0.8975
105 HPL 0.8970
106 3HG 0.8966
107 IHG 0.8966
108 S2G 0.8948
109 GRQ 0.8947
110 ETX 0.8938
111 KMH 0.8933
112 R9M 0.8933
113 3SS 0.8931
114 DLY 0.8930
115 MLZ 0.8927
116 HSM 0.8923
117 2HG 0.8916
118 CXF 0.8915
119 7OD 0.8911
120 6XA 0.8909
121 13P 0.8908
122 OK7 0.8906
123 SSB 0.8902
124 X1R 0.8899
125 9ON 0.8897
126 3S5 0.8896
127 CCU 0.8894
128 SGL 0.8894
129 ENW 0.8892
130 CCD 0.8892
131 TEG 0.8890
132 IP8 0.8890
133 G3H 0.8886
134 B3M 0.8886
135 BNF 0.8882
136 GPJ 0.8881
137 DPF 0.8880
138 SD4 0.8878
139 HSO 0.8871
140 G3P 0.8869
141 1GP 0.8869
142 PGH 0.8868
143 CCE 0.8865
144 X1S 0.8865
145 DGN 0.8863
146 H95 0.8862
147 JYD 0.8855
148 4TB 0.8855
149 O45 0.8855
150 3YP 0.8854
151 CLT 0.8853
152 KMT 0.8852
153 OPE 0.8846
154 MEV 0.8845
155 CHH 0.8844
156 GJZ 0.8843
157 NM3 0.8843
158 CYX 0.8843
159 GPF 0.8842
160 ONL 0.8838
161 129 0.8836
162 4LR 0.8834
163 DIR 0.8830
164 AT3 0.8826
165 AHN 0.8821
166 LTL 0.8818
167 DZA 0.8815
168 NM2 0.8814
169 5FX 0.8813
170 NMG 0.8812
171 DE5 0.8812
172 XBT 0.8811
173 GP9 0.8807
174 TIU 0.8801
175 ENV 0.8799
176 PRA 0.8796
177 GVA 0.8795
178 XAP 0.8795
179 264 0.8794
180 7WG 0.8794
181 1SH 0.8783
182 OOG 0.8774
183 8SZ 0.8768
184 ACH 0.8762
185 LNO 0.8748
186 PML 0.8744
187 DPJ 0.8739
188 DHI 0.8731
189 7UC 0.8731
190 MPJ 0.8728
191 NYL 0.8727
192 GLY ALA 0.8725
193 HC4 0.8720
194 6JN 0.8718
195 11C 0.8717
196 HHI 0.8716
197 258 0.8709
198 CUW 0.8707
199 3PG 0.8705
200 SME 0.8702
201 64Z 0.8701
202 NLP 0.8701
203 MUC 0.8700
204 CSS 0.8695
205 RTK 0.8691
206 M1T 0.8681
207 8EW 0.8672
208 Q9Z 0.8671
209 RJY 0.8664
210 2RH 0.8657
211 YRL 0.8650
212 J9N 0.8645
213 PSE 0.8645
214 2FM 0.8644
215 3PP 0.8644
216 UN1 0.8640
217 FOM 0.8632
218 TCA 0.8628
219 I38 0.8627
220 DHM 0.8627
221 MAH 0.8619
222 HG3 0.8613
223 LUQ 0.8602
224 SLZ 0.8598
225 152 0.8596
226 HGA 0.8580
227 HL5 0.8580
228 2EH 0.8569
229 KNA 0.8569
230 DKA 0.8558
231 9GB 0.8556
232 XIZ 0.8546
233 TYL 0.8534
234 RUJ 0.8514
235 M45 0.8512
236 GVM 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NIP; Ligand: 16D; 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: 3nip.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3NIP; Ligand: 16D; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3nip.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3NIP; Ligand: 16D; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3nip.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3NIP; Ligand: 16D; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3nip.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3NIP; Ligand: 16D; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3nip.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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