Receptor
PDB id Resolution Class Description Source Keywords
6pi6 1.65 Å NON-ENZYME: BINDING THE EVOLVING STORY OF ATZT, A PERIPLASMIC BINDING PROTEIN PSEUDOMONAS SP. (STRAIN ADP) SAD PHASING PERIPLASMIC BINDING PROTEIN EVOLUTION FROM PURBINDING TO ATRAZINE BINDING TRANSPORT PROTEIN
Ref.: THE EVOLVING STORY OF ATZT, A PERIPLASMIC BINDING P ACTA CRYSTALLOGR D STRUCT V. 75 995 2019 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OKM A:401;
C:400;
B:400;
D:400;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 2.2 uM
197.238 C8 H15 N5 O CCNc1...
DMS A:402;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PI5 1.67 Å NON-ENZYME: BINDING THE EVOLVING STORY OF ATZT, A PERIPLASMIC BINDING PROTEIN PSEUDOMONAS SP. (STRAIN ADP) SAD PHASING PERIPLASMIC BINDING PROTEIN EVOLUTION FROM PURBINDING TO ATRAZINE BINDING TRANSPORT PROTEIN
Ref.: THE EVOLVING STORY OF ATZT, A PERIPLASMIC BINDING P ACTA CRYSTALLOGR D STRUCT V. 75 995 2019 BIOL
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 6PII - GUN C5 H5 N5 O c1[nH]c2c(....
2 6PI6 Kd = 2.2 uM OKM C8 H15 N5 O CCNc1nc(nc....
3 6PI5 Kd = 0.11 uM GUN C5 H5 N5 O c1[nH]c2c(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 6PII - GUN C5 H5 N5 O c1[nH]c2c(....
2 6PI6 Kd = 2.2 uM OKM C8 H15 N5 O CCNc1nc(nc....
3 6PI5 Kd = 0.11 uM GUN C5 H5 N5 O c1[nH]c2c(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 6PII - GUN C5 H5 N5 O c1[nH]c2c(....
2 6PI6 Kd = 2.2 uM OKM C8 H15 N5 O CCNc1nc(nc....
3 6PI5 Kd = 0.11 uM GUN C5 H5 N5 O c1[nH]c2c(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OKM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 OKM 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: OKM; Similar ligands found: 249
No: Ligand Similarity coefficient
1 MST 0.9298
2 0GZ 0.9275
3 K82 0.9235
4 DA4 0.9209
5 IQ5 0.9208
6 CKU 0.9178
7 RD4 0.9165
8 4XY 0.9157
9 60L 0.9151
10 LZB 0.9144
11 PDC 0.9133
12 JAA 0.9129
13 7I2 0.9117
14 NIG 0.9115
15 8WZ 0.9115
16 AQK 0.9108
17 692 0.9097
18 MZM 0.9092
19 AX3 0.9090
20 HLD 0.9090
21 8XQ 0.9082
22 JR2 0.9080
23 OW7 0.9077
24 NAG 0.9073
25 TXW 0.9070
26 OTD 0.9065
27 C8O 0.9056
28 7WR 0.9053
29 DNC 0.9047
30 CKA 0.9044
31 5F5 0.9042
32 8NX 0.9039
33 II6 0.9039
34 8VE 0.9019
35 VNL 0.9007
36 1X7 0.9005
37 LF5 0.9004
38 NLQ 0.9004
39 IPT 0.9002
40 TQU 0.9000
41 FZ0 0.8987
42 NLG 0.8981
43 GLY MET 0.8981
44 GLY LEU 0.8976
45 K48 0.8974
46 KYA 0.8968
47 ALA GLN 0.8965
48 NBG 0.8964
49 W81 0.8957
50 F69 0.8957
51 CFA 0.8954
52 BOQ 0.8953
53 P84 0.8950
54 AVA 0.8949
55 LEL 0.8949
56 PD2 0.8948
57 67X 0.8948
58 MNP 0.8947
59 LFQ 0.8947
60 TWO 0.8946
61 1X8 0.8944
62 6XI 0.8944
63 G1P 0.8943
64 AIN 0.8941
65 FWB 0.8939
66 SYR 0.8935
67 BK9 0.8933
68 AS3 0.8931
69 AED 0.8930
70 EV0 0.8929
71 M1Z 0.8929
72 KIB 0.8928
73 NFM 0.8923
74 5OF 0.8922
75 AY4 0.8919
76 BQ5 0.8918
77 8GK 0.8918
78 UAN 0.8915
79 NLA 0.8913
80 3S6 0.8912
81 QMS 0.8911
82 SRO 0.8908
83 VM1 0.8905
84 LJW 0.8904
85 PRZ 0.8904
86 ONR 0.8897
87 0F9 0.8895
88 9UG 0.8891
89 CX4 0.8887
90 FUJ 0.8884
91 463 0.8876
92 CSN 0.8876
93 NDG 0.8875
94 AOR 0.8875
95 MS0 0.8874
96 B4O 0.8862
97 DNF 0.8859
98 4AV 0.8858
99 4XV 0.8857
100 2D3 0.8856
101 R1P 0.8850
102 7FF 0.8849
103 OMD 0.8847
104 14W 0.8845
105 OW4 0.8844
106 EWG 0.8841
107 3C5 0.8840
108 EY7 0.8839
109 2GQ 0.8833
110 U7E 0.8833
111 AME 0.8832
112 25O 0.8831
113 X6P 0.8821
114 5F8 0.8821
115 D1X 0.8818
116 NQM 0.8818
117 67Y 0.8818
118 CR1 0.8810
119 NOK 0.8809
120 MBG 0.8808
121 0W1 0.8804
122 KDO 0.8803
123 EV3 0.8796
124 9GP 0.8796
125 5JL 0.8795
126 X0W 0.8794
127 TRP 0.8791
128 AVO 0.8788
129 A7H 0.8787
130 XEN 0.8786
131 W8G 0.8785
132 AEH 0.8785
133 EDM 0.8783
134 4ME 0.8777
135 7ZC 0.8774
136 0GY 0.8774
137 G88 0.8772
138 F12 0.8771
139 28S 0.8770
140 S3P 0.8768
141 V55 0.8766
142 E35 0.8764
143 XQK 0.8761
144 K3Q 0.8761
145 B2J 0.8761
146 RVE 0.8759
147 MUR 0.8758
148 XH2 0.8756
149 3MG 0.8756
150 ALA DGL 0.8754
151 NVU 0.8754
152 EOL 0.8752
153 772 0.8752
154 YO5 0.8749
155 K3Y 0.8746
156 VXX 0.8746
157 ALA GLU 0.8745
158 KFN 0.8744
159 KED 0.8741
160 HQJ 0.8738
161 HJ7 0.8737
162 2ED 0.8737
163 5FL 0.8731
164 1FE 0.8728
165 N7I 0.8728
166 9F8 0.8727
167 M3Q 0.8724
168 IN2 0.8718
169 90J 0.8713
170 HCA 0.8713
171 AJD 0.8709
172 XQI 0.8707
173 6J9 0.8702
174 9XZ 0.8702
175 NGO 0.8702
176 EE8 0.8701
177 6DP 0.8701
178 UFV 0.8700
179 L5V 0.8699
180 2J9 0.8696
181 B2T 0.8696
182 AH8 0.8694
183 LRW 0.8694
184 OAI 0.8692
185 F31 0.8690
186 2JK 0.8687
187 M3E 0.8685
188 5V6 0.8683
189 ET0 0.8682
190 5V5 0.8681
191 ESI 0.8676
192 CRB 0.8672
193 HPT 0.8671
194 790 0.8663
195 7MU 0.8662
196 5PX 0.8661
197 BZE 0.8657
198 7M6 0.8656
199 TWB 0.8655
200 H7Y 0.8653
201 ALA LYS 0.8650
202 NGT 0.8646
203 6OT 0.8640
204 0LO 0.8639
205 R20 0.8635
206 5XW 0.8635
207 C9E 0.8631
208 F2W 0.8630
209 SSM 0.8629
210 M6Z 0.8627
211 MJ2 0.8622
212 ZME 0.8621
213 36Z 0.8620
214 LDR 0.8619
215 O2Y 0.8617
216 49P 0.8617
217 7ME 0.8615
218 G01 0.8615
219 7M5 0.8612
220 ALA LEU 0.8610
221 QPR 0.8608
222 6R8 0.8608
223 GNL 0.8607
224 NSG 0.8607
225 4MU 0.8606
226 FBU 0.8603
227 SNY 0.8600
228 IOP 0.8599
229 9BF 0.8599
230 JP2 0.8593
231 HWD 0.8582
232 K6N 0.8580
233 AM1 0.8578
234 8WT 0.8577
235 C4L 0.8577
236 L98 0.8565
237 F1X 0.8563
238 M5H 0.8563
239 EYM 0.8553
240 9AP 0.8552
241 7M2 0.8547
242 B41 0.8545
243 6TZ 0.8540
244 DI6 0.8539
245 EYA 0.8534
246 K6B 0.8533
247 EGR 0.8531
248 5P3 0.8517
249 GRX 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PI5; Ligand: GUN; 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: 6pi5.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6PI5; Ligand: GUN; 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: 6pi5.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6PI5; Ligand: GUN; 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: 6pi5.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6PI5; Ligand: GUN; 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: 6pi5.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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