Receptor
PDB id Resolution Class Description Source Keywords
2GTF 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NITROPHORIN 2 COMPLEX WITH PYRIMIDINE RHODNIUS PROLIXUS BETA BARREL LIPOCALIN FERRIC HEME PYRIMIDINE TRANSPORT P
Ref.: CRYSTAL STRUCTURES, LIGAND INDUCED CONFORMATIONAL C HEME DEFORMATION IN COMPLEXES OF NITROPHORIN 2, A N OXIDE TRANSPORT PROTEIN FROM RHODNIUS PROLIXUS TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM X:201;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
P1R X:202;
 Valid;
 none;
 submit data
80.088 C4 H4 N2 c1cnc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GTF 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NITROPHORIN 2 COMPLEX WITH PYRIMIDINE RHODNIUS PROLIXUS BETA BARREL LIPOCALIN FERRIC HEME PYRIMIDINE TRANSPORT P
Ref.: CRYSTAL STRUCTURES, LIGAND INDUCED CONFORMATIONAL C HEME DEFORMATION IN COMPLEXES OF NITROPHORIN 2, A N OXIDE TRANSPORT PROTEIN FROM RHODNIUS PROLIXUS TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 2GTF - P1R C4 H4 N2 c1cncnc1
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4XMF - HSM C5 H9 N3 c1c(nc[nH]....
2 4XMH - GLY GLY GLY n/a n/a
3 2GTF - P1R C4 H4 N2 c1cncnc1
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4XMF - HSM C5 H9 N3 c1c(nc[nH]....
2 4XMH - GLY GLY GLY n/a n/a
3 4HPD Ka = 1780 M^-1 HCS C4 H9 N O2 S C(CS)[C@@H....
4 4HPC Ka = 167 M^-1 CYS C3 H7 N O2 S C([C@@H](C....
5 1U18 - HSM C5 H9 N3 c1c(nc[nH]....
6 2GTF - P1R C4 H4 N2 c1cncnc1
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: P1R; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 P1R 1 1
2 0PY 0.4 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: P1R; Similar ligands found: 224
No: Ligand Similarity coefficient
1 BNZ 1.0000
2 B20 1.0000
3 PHZ 1.0000
4 3ZS 0.9830
5 OXL 0.9739
6 OXD 0.9739
7 3TR 0.9729
8 IMD 0.9720
9 PZO 0.9719
10 HUH 0.9711
11 TRI 0.9701
12 A2Q 0.9681
13 OXM 0.9679
14 BAQ 0.9673
15 2AI 0.9654
16 HOW 0.9648
17 AMT 0.9640
18 HSL 0.9622
19 7EX 0.9621
20 LGA 0.9606
21 V1L 0.9603
22 1MZ 0.9594
23 MR3 0.9587
24 GBL 0.9584
25 2MZ 0.9582
26 4MZ 0.9581
27 PYR 0.9581
28 9PO 0.9576
29 1CB 0.9568
30 IPH 0.9563
31 2AP 0.9555
32 6SP 0.9549
33 2OP 0.9548
34 5MP 0.9542
35 4AP 0.9541
36 HVK 0.9540
37 HRZ 0.9538
38 3MT 0.9534
39 HGY 0.9534
40 LAC 0.9532
41 3AP 0.9530
42 WOT 0.9508
43 MBN 0.9501
44 CYH 0.9499
45 MB3 0.9497
46 DAL 0.9496
47 5KX 0.9482
48 MMZ 0.9456
49 CXL 0.9453
50 JZ6 0.9446
51 KSW 0.9443
52 ALA 0.9443
53 DMI 0.9438
54 HHN 0.9431
55 NAK 0.9427
56 2IM 0.9422
57 4AX 0.9420
58 MZY 0.9414
59 NIS 0.9410
60 BUO 0.9394
61 HGW 0.9393
62 PIH 0.9392
63 ES3 0.9389
64 GXE 0.9378
65 DTI 0.9375
66 L60 0.9367
67 BYZ 0.9356
68 93B 0.9354
69 GOL 0.9353
70 8CL 0.9351
71 TTO 0.9346
72 PYZ 0.9343
73 HYN 0.9339
74 PYM 0.9337
75 DGY 0.9322
76 GLV 0.9321
77 GOA 0.9299
78 AKR 0.9294
79 HAI 0.9286
80 ATQ 0.9275
81 3ZQ 0.9268
82 5Y9 0.9258
83 ALF 0.9248
84 3OH 0.9247
85 XIX 0.9199
86 FAH 0.9194
87 ALQ 0.9193
88 40O 0.9193
89 DXX 0.9192
90 L89 0.9176
91 DUC 0.9169
92 8LG 0.9169
93 4XX 0.9148
94 76X 0.9141
95 CAQ 0.9139
96 CEJ 0.9138
97 SER 0.9137
98 URA 0.9131
99 92Z 0.9126
100 93Q 0.9121
101 938 0.9119
102 1AN 0.9109
103 HAE 0.9107
104 FP2 0.9106
105 DSN 0.9098
106 GLY 0.9098
107 2AF 0.9097
108 BEW 0.9095
109 JZ0 0.9092
110 26D 0.9076
111 CYT 0.9071
112 2CH 0.9065
113 NHY 0.9061
114 LG3 0.9054
115 F50 0.9051
116 8GF 0.9050
117 OXE 0.9047
118 NIE 0.9045
119 HPY 0.9041
120 24T 0.9039
121 HTS 0.9038
122 1AC 0.9031
123 HUI 0.9024
124 PPI 0.9020
125 AGU 0.9019
126 2KT 0.9014
127 RCO 0.9014
128 LG5 0.9007
129 25T 0.9005
130 CRS 0.9004
131 MZ0 0.9004
132 HBS 0.9002
133 TMT 0.8997
134 6X8 0.8981
135 CIG 0.8972
136 MGX 0.8971
137 RP7 0.8961
138 BVF 0.8960
139 TF4 0.8957
140 E60 0.8953
141 3CH 0.8948
142 TMZ 0.8946
143 NMU 0.8946
144 1DH 0.8936
145 YAN 0.8930
146 61G 0.8928
147 NVI 0.8923
148 HGQ 0.8923
149 HVB 0.8923
150 25R 0.8914
151 HEW 0.8914
152 F3V 0.8909
153 PCR 0.8908
154 HIU 0.8907
155 285 0.8889
156 R3W 0.8888
157 HQE 0.8879
158 LG4 0.8876
159 280 0.8869
160 PXY 0.8865
161 H3M 0.8862
162 4JU 0.8861
163 B3R 0.8860
164 DMG 0.8860
165 HHQ 0.8858
166 DA1 0.8855
167 M3T 0.8850
168 ETF 0.8842
169 284 0.8837
170 ECE 0.8835
171 4H2 0.8830
172 IOL 0.8827
173 BML 0.8825
174 4JN 0.8822
175 4CH 0.8818
176 PLQ 0.8817
177 BAL 0.8816
178 CYS 0.8812
179 ICC 0.8803
180 FPN 0.8802
181 IDH 0.8800
182 4HS 0.8788
183 4DX 0.8781
184 GXV 0.8774
185 TAY 0.8774
186 2RA 0.8764
187 282 0.8757
188 2A1 0.8747
189 BVG 0.8742
190 TSZ 0.8731
191 KG7 0.8728
192 MLI 0.8717
193 3PY 0.8714
194 A3B 0.8711
195 SYN 0.8709
196 FFP 0.8707
197 3MC 0.8704
198 MLA 0.8703
199 PPF 0.8702
200 03W 0.8688
201 3FA 0.8688
202 MBD 0.8687
203 ACT 0.8679
204 MMU 0.8675
205 6MH 0.8668
206 PYG 0.8664
207 HLT 0.8662
208 FLM 0.8652
209 BVC 0.8649
210 2MY 0.8648
211 2C9 0.8638
212 2EZ 0.8636
213 9CL 0.8629
214 ATO 0.8623
215 TM4 0.8622
216 NCM 0.8615
217 2CM 0.8610
218 DUB 0.8601
219 J1Z 0.8594
220 3MH 0.8584
221 1XX 0.8566
222 URF 0.8551
223 MEU 0.8537
224 278 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GTF; Ligand: P1R; 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: 2gtf.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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