Receptor
PDB id Resolution Class Description Source Keywords
5KP4 1.71 Å EC: 5.3.3.1 CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE FROM PSEUDOMONAS (PKSI) BOUND TO 19-NORTESTOSTERONE PSEUDOMONAS PUTIDA ISOMERASE
Ref.: A CRITICAL TEST OF THE ELECTROSTATIC CONTRIBUTION T CATALYSIS WITH NONCANONICAL AMINO ACIDS IN KETOSTER ISOMERASE. J.AM.CHEM.SOC. V. 138 11890 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6VW B:201;
Valid;
none;
submit data
274.398 C18 H26 O2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AI1 2.1 Å EC: 5.3.3.1 CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE CONTAINING Y32F, D40N, Y57F AND Y119F MUTATIONS IN THE EQUILENIN-BOUND FORM PSEUDOMONAS PUTIDA ISOMERASE KETOSTEROID ISOMERASE PSEUDOMONAS PUTIDA EQUILE
Ref.: CONTRIBUTION OF A LOW-BARRIER HYDROGEN BOND TO CATA NOT SIGNIFICANT IN KETOSTEROID ISOMERASE. MOL.CELLS V. 38 409 2015
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CPO - FP2 C6 H5 F O c1ccc(c(c1....
2 1W6Y Kd = 4.4 uM EQU C18 H18 O2 C[C@]12CCc....
3 5AI1 Kd = 0.34 uM EQU C18 H18 O2 C[C@]12CCc....
4 5G2G Kd = 0.9 uM EQU C18 H18 O2 C[C@]12CCc....
5 6C17 - DNX C6 H4 N2 O5 c1cc(c(cc1....
6 1GS3 - EQU C18 H18 O2 C[C@]12CCc....
7 5KP1 - EQU C18 H18 O2 C[C@]12CCc....
8 1OHO - EQU C18 H18 O2 C[C@]12CCc....
9 1CQS - EQU C18 H18 O2 C[C@]12CCc....
10 3OWY - EQU C18 H18 O2 C[C@]12CCc....
11 5KP4 - 6VW C18 H26 O2 C[C@]12CC[....
12 3IPT - EQU C18 H18 O2 C[C@]12CCc....
13 1OH0 - EQU C18 H18 O2 C[C@]12CCc....
14 1OGX Kd = 0.81 uM EQU C18 H18 O2 C[C@]12CCc....
15 1E3V Kd = 45.74 uM DXC C24 H40 O4 C[C@H](CCC....
16 6C1J - DNX C6 H4 N2 O5 c1cc(c(cc1....
17 6UFS - Q6J C18 H28 O2 C[C@]12CC[....
18 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
19 3FZW - EQU C18 H18 O2 C[C@]12CCc....
20 6C1X - DNX C6 H4 N2 O5 c1cc(c(cc1....
21 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
22 1E3R - AND C19 H28 O2 C[C@]12CC[....
23 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
24 3OWU - EQU C18 H18 O2 C[C@]12CCc....
25 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
26 3OWS - EQU C18 H18 O2 C[C@]12CCc....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CPO - FP2 C6 H5 F O c1ccc(c(c1....
2 1W6Y Kd = 4.4 uM EQU C18 H18 O2 C[C@]12CCc....
3 5AI1 Kd = 0.34 uM EQU C18 H18 O2 C[C@]12CCc....
4 5G2G Kd = 0.9 uM EQU C18 H18 O2 C[C@]12CCc....
5 6C17 - DNX C6 H4 N2 O5 c1cc(c(cc1....
6 1GS3 - EQU C18 H18 O2 C[C@]12CCc....
7 5KP1 - EQU C18 H18 O2 C[C@]12CCc....
8 1OHO - EQU C18 H18 O2 C[C@]12CCc....
9 1CQS - EQU C18 H18 O2 C[C@]12CCc....
10 3OWY - EQU C18 H18 O2 C[C@]12CCc....
11 5KP4 - 6VW C18 H26 O2 C[C@]12CC[....
12 3IPT - EQU C18 H18 O2 C[C@]12CCc....
13 1OH0 - EQU C18 H18 O2 C[C@]12CCc....
14 1OGX Kd = 0.81 uM EQU C18 H18 O2 C[C@]12CCc....
15 1E3V Kd = 45.74 uM DXC C24 H40 O4 C[C@H](CCC....
16 6C1J - DNX C6 H4 N2 O5 c1cc(c(cc1....
17 6UFS - Q6J C18 H28 O2 C[C@]12CC[....
18 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
19 3FZW - EQU C18 H18 O2 C[C@]12CCc....
20 6C1X - DNX C6 H4 N2 O5 c1cc(c(cc1....
21 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
22 1E3R - AND C19 H28 O2 C[C@]12CC[....
23 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
24 3OWU - EQU C18 H18 O2 C[C@]12CCc....
25 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
26 3OWS - EQU C18 H18 O2 C[C@]12CCc....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CPO - FP2 C6 H5 F O c1ccc(c(c1....
2 1W6Y Kd = 4.4 uM EQU C18 H18 O2 C[C@]12CCc....
3 5AI1 Kd = 0.34 uM EQU C18 H18 O2 C[C@]12CCc....
4 5G2G Kd = 0.9 uM EQU C18 H18 O2 C[C@]12CCc....
5 6C17 - DNX C6 H4 N2 O5 c1cc(c(cc1....
6 1GS3 - EQU C18 H18 O2 C[C@]12CCc....
7 5KP1 - EQU C18 H18 O2 C[C@]12CCc....
8 1OHO - EQU C18 H18 O2 C[C@]12CCc....
9 1CQS - EQU C18 H18 O2 C[C@]12CCc....
10 3OWY - EQU C18 H18 O2 C[C@]12CCc....
11 5KP4 - 6VW C18 H26 O2 C[C@]12CC[....
12 3IPT - EQU C18 H18 O2 C[C@]12CCc....
13 1OH0 - EQU C18 H18 O2 C[C@]12CCc....
14 1OGX Kd = 0.81 uM EQU C18 H18 O2 C[C@]12CCc....
15 1E3V Kd = 45.74 uM DXC C24 H40 O4 C[C@H](CCC....
16 6C1J - DNX C6 H4 N2 O5 c1cc(c(cc1....
17 6UFS - Q6J C18 H28 O2 C[C@]12CC[....
18 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
19 3FZW - EQU C18 H18 O2 C[C@]12CCc....
20 6C1X - DNX C6 H4 N2 O5 c1cc(c(cc1....
21 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
22 1E3R - AND C19 H28 O2 C[C@]12CC[....
23 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
24 3OWU - EQU C18 H18 O2 C[C@]12CCc....
25 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
26 3OWS - EQU C18 H18 O2 C[C@]12CCc....
27 1OHS - 5SD C19 H28 O2 C[C@]12CCC....
28 5UGI - EQU C18 H18 O2 C[C@]12CCc....
29 1OHP - ESR C18 H26 O2 C[C@]12CC[....
30 1QJG - EQU C18 H18 O2 C[C@]12CCc....
31 1OGZ Kd = 1.4 uM EQU C18 H18 O2 C[C@]12CCc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6VW; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 6VW 1 1
2 NDR 0.527027 0.971429
3 NOG 0.468354 0.891892
4 Q6J 0.421053 0.852941
5 TES 0.405063 0.971429
6 FFA 0.405063 0.971429
Similar Ligands (3D)
Ligand no: 1; Ligand: 6VW; Similar ligands found: 251
No: Ligand Similarity coefficient
1 EQU 0.9937
2 J3Z 0.9905
3 EST 0.9889
4 ESR 0.9872
5 DHT 0.9790
6 17M 0.9759
7 5SD 0.9715
8 AOM 0.9712
9 ASD 0.9711
10 AOX 0.9649
11 ANB 0.9640
12 AOI 0.9639
13 ECS 0.9635
14 R18 0.9626
15 ESL 0.9619
16 NQ8 0.9611
17 ESZ 0.9600
18 AND 0.9584
19 CUE 0.9540
20 AON 0.9460
21 ESM 0.9383
22 STR 0.9353
23 PLO 0.9298
24 3WF 0.9293
25 272 0.9242
26 1V4 0.9146
27 ANO 0.9145
28 1DR 0.9137
29 IXM 0.9135
30 397 0.9121
31 20D 0.9119
32 17H 0.9085
33 18E 0.9080
34 DX2 0.9075
35 EES 0.9074
36 DFL 0.9055
37 A73 0.9033
38 CX6 0.9011
39 M3F 0.9010
40 DX7 0.9006
41 E6Q 0.9000
42 9CE 0.8990
43 3F4 0.8990
44 40N 0.8988
45 X2M 0.8981
46 PRL 0.8973
47 4ZF 0.8967
48 4CN 0.8964
49 7G0 0.8964
50 1V1 0.8962
51 GEN 0.8956
52 BRY 0.8954
53 AO 0.8954
54 0NJ 0.8946
55 PIQ 0.8944
56 4AU 0.8941
57 1V3 0.8940
58 OLU 0.8937
59 6BK 0.8934
60 120 0.8932
61 XYP XYP 0.8932
62 8SK 0.8926
63 5ER 0.8924
64 1V8 0.8923
65 27F 0.8923
66 F40 0.8920
67 39Z 0.8917
68 2J1 0.8912
69 0UL 0.8912
70 1FL 0.8910
71 5XL 0.8909
72 NDD 0.8899
73 1CA 0.8898
74 WG8 0.8892
75 IQZ 0.8892
76 SDN 0.8890
77 FSE 0.8889
78 MBT 0.8888
79 0FR 0.8887
80 BMZ 0.8887
81 LIG 0.8880
82 G2V 0.8879
83 RHN 0.8878
84 0OK 0.8876
85 XYS XYS 0.8871
86 789 0.8865
87 WLH 0.8865
88 SZ5 0.8864
89 RGK 0.8861
90 QNM 0.8856
91 YZ9 0.8854
92 HH6 0.8852
93 II4 0.8850
94 ADL 0.8849
95 P4L 0.8849
96 EED 0.8849
97 7G2 0.8848
98 YE6 0.8846
99 OPA 0.8845
100 6ZE 0.8844
101 2QU 0.8841
102 HNT 0.8839
103 JF8 0.8837
104 6DQ 0.8837
105 25F 0.8830
106 47X 0.8828
107 CR4 0.8825
108 L2K 0.8820
109 801 0.8820
110 ZTW 0.8819
111 BXS 0.8819
112 WV7 0.8815
113 2WU 0.8814
114 NKI 0.8813
115 1UZ 0.8812
116 AP6 0.8809
117 DY9 0.8805
118 5OR 0.8803
119 K7H 0.8791
120 NRA 0.8790
121 ZSP 0.8787
122 5VU 0.8786
123 1HP 0.8785
124 0DF 0.8784
125 E9L 0.8783
126 7EH 0.8783
127 DX8 0.8782
128 A9B 0.8781
129 SQM 0.8780
130 D9Z 0.8780
131 3WL 0.8778
132 7FZ 0.8778
133 M3W 0.8769
134 1R5 0.8768
135 XYS XYP 0.8767
136 124 0.8766
137 2PK 0.8766
138 7L4 0.8764
139 LI7 0.8764
140 AGI 0.8763
141 1YL 0.8760
142 LUM 0.8760
143 ESJ 0.8752
144 OTA 0.8751
145 245 0.8751
146 AQN 0.8747
147 QS4 0.8741
148 NIF 0.8740
149 IDZ 0.8740
150 1EL 0.8740
151 H4B 0.8737
152 6QT 0.8734
153 1XS 0.8730
154 JRO 0.8730
155 C0V 0.8729
156 CDJ 0.8729
157 AZN 0.8728
158 VUP 0.8723
159 SAU 0.8722
160 122 0.8720
161 Q0K 0.8719
162 2GQ 0.8717
163 2PV 0.8715
164 5NN 0.8714
165 S98 0.8714
166 CHQ 0.8713
167 A63 0.8713
168 C4E 0.8709
169 3D8 0.8708
170 08C 0.8703
171 VT3 0.8701
172 HRM 0.8701
173 LFN 0.8700
174 Q8G 0.8697
175 H2W 0.8697
176 79X 0.8696
177 0MB 0.8688
178 AS4 0.8688
179 ZRK 0.8688
180 UAY 0.8684
181 LU2 0.8683
182 4FC 0.8680
183 0LA 0.8678
184 3SU 0.8678
185 2P3 0.8675
186 E3U 0.8675
187 AX1 0.8671
188 W8L 0.8671
189 19E 0.8670
190 3GX 0.8670
191 BIO 0.8669
192 RSV 0.8666
193 97K 0.8665
194 9JT 0.8664
195 BIH 0.8661
196 5E5 0.8661
197 NPS 0.8656
198 5SJ 0.8656
199 MR4 0.8655
200 HRD 0.8655
201 6JM 0.8655
202 Z21 0.8654
203 TFX 0.8649
204 7FU 0.8645
205 AJG 0.8645
206 NYJ 0.8642
207 QUE 0.8639
208 TID 0.8633
209 135 0.8633
210 LR2 0.8632
211 JCZ 0.8629
212 8M5 0.8627
213 RF2 0.8626
214 91F 0.8621
215 5AD 0.8615
216 B61 0.8614
217 EMO 0.8614
218 833 0.8610
219 B2E 0.8608
220 6P3 0.8605
221 609 0.8605
222 W23 0.8604
223 HUL 0.8602
224 3UG 0.8597
225 1TJ 0.8596
226 NPX 0.8594
227 OA4 0.8594
228 MR5 0.8590
229 ADN 0.8590
230 1WO 0.8589
231 802 0.8588
232 1V0 0.8588
233 FYR 0.8586
234 5WW 0.8585
235 B7H 0.8580
236 A6W 0.8580
237 J38 0.8572
238 2QV 0.8568
239 CZ0 0.8560
240 FXE 0.8560
241 LR8 0.8558
242 1Q2 0.8552
243 1FE 0.8552
244 4GU 0.8549
245 9KZ 0.8540
246 ITE 0.8540
247 MYU 0.8537
248 KN1 0.8527
249 H52 0.8525
250 IQW 0.8524
251 CG 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AI1; Ligand: EQU; 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: 5ai1.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5AI1; Ligand: EQU; 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: 5ai1.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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