Receptor
PDB id Resolution Class Description Source Keywords
1OHP 1.53 Å EC: 5.3.3.1 CRYSTAL STRUCTURE OF 5-3-KETOSTEROID ISOMERASE MUTANT D38N FROM PSEUDOMONAS TESTOSTERONI COMPLEXED WITH 5 ALPHA-ESTRAN-3,17-DIONE PSEUDOMONAS TESTOSTERONI ISOMERASE INHIBITOR
Ref.: CRYSTAL STRUCTURE OF 5-3-KETOSTEROID ISOMERASE MUTA FROM PSEUDOMONAS TESTOSTERONI COMPLEXED WITH 5ALPHA-ESTRAN-3,17-DIONE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ESR A:1126;
B:1326;
C:1126;
D:1326;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
274.398 C18 H26 O2 C[C@]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OGZ 2.3 Å EC: 5.3.3.1 CRYSTAL STRUCTURE OF 5-3-KETOSTEROID ISOMERASE MUTANTS P39A COMPLEXED WITH EQUILENIN FROM PSEUDOMONAS TESTOSTERONI COMAMONAS TESTOSTERONI KETOSTEROID ISOMERASE
Ref.: THE CONSERVED CIS-PRO39 RESIDUE PLAYS A CRUCIAL ROLE IN THE PROPER POSITIONING OF THE CATALYTIC BASE ASP38 IN KETOSTEROID ISOMERASE FROM COMAMONAS TESTOSTERONI. BIOCHEM.J. V. 375 297 2003
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1OHS - 5SD C19 H28 O2 C[C@]12CCC....
2 5UGI - EQU C18 H18 O2 C[C@]12CCc....
3 1OHP - ESR C18 H26 O2 C[C@]12CC[....
4 1QJG - EQU C18 H18 O2 C[C@]12CCc....
5 1OGZ Kd = 1.4 uM EQU C18 H18 O2 C[C@]12CCc....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1OHS - 5SD C19 H28 O2 C[C@]12CCC....
2 5UGI - EQU C18 H18 O2 C[C@]12CCc....
3 1OHP - ESR C18 H26 O2 C[C@]12CC[....
4 1QJG - EQU C18 H18 O2 C[C@]12CCc....
5 1OGZ Kd = 1.4 uM 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: ESR; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ESR 1 1
2 Q6J 0.514706 0.774194
3 5SD 0.410959 0.962963
4 ANO 0.410959 0.962963
Similar Ligands (3D)
Ligand no: 1; Ligand: ESR; Similar ligands found: 160
No: Ligand Similarity coefficient
1 6VW 0.9872
2 EQU 0.9868
3 EST 0.9809
4 J3Z 0.9797
5 AOM 0.9759
6 DHT 0.9734
7 ASD 0.9688
8 TES 0.9671
9 AOX 0.9666
10 R18 0.9618
11 AND 0.9601
12 AOI 0.9576
13 NQ8 0.9519
14 17M 0.9518
15 ANB 0.9479
16 ECS 0.9466
17 ESL 0.9462
18 CUE 0.9457
19 ESZ 0.9443
20 AON 0.9437
21 NDR 0.9285
22 STR 0.9225
23 17H 0.9210
24 ESM 0.9197
25 FFA 0.9195
26 272 0.9193
27 PIQ 0.9184
28 IXM 0.9138
29 39Z 0.9118
30 NOG 0.9110
31 PLO 0.9105
32 EES 0.9102
33 397 0.9102
34 DFL 0.9094
35 DX2 0.9087
36 20D 0.9080
37 1V1 0.9068
38 BRY 0.9059
39 120 0.9057
40 A73 0.9050
41 3WF 0.9041
42 1V4 0.9030
43 801 0.9015
44 M3F 0.9012
45 X2M 0.9011
46 0UL 0.9011
47 6BK 0.8999
48 E6Q 0.8979
49 0NJ 0.8978
50 DX7 0.8977
51 7G0 0.8976
52 CX6 0.8974
53 4ZF 0.8971
54 25F 0.8969
55 4CN 0.8966
56 OLU 0.8961
57 BMZ 0.8944
58 AP6 0.8939
59 40N 0.8930
60 WLH 0.8928
61 1DR 0.8927
62 GEN 0.8917
63 8SK 0.8916
64 789 0.8915
65 5XL 0.8914
66 9CE 0.8913
67 124 0.8911
68 1V3 0.8901
69 XYP XYP 0.8898
70 27F 0.8897
71 3WL 0.8897
72 3F4 0.8885
73 YZ9 0.8875
74 F40 0.8874
75 SZ5 0.8869
76 18E 0.8865
77 5ER 0.8863
78 MBT 0.8860
79 M3W 0.8860
80 1CA 0.8857
81 WG8 0.8852
82 LI7 0.8847
83 HH6 0.8842
84 1HP 0.8833
85 CR4 0.8808
86 47X 0.8806
87 EED 0.8806
88 L2K 0.8802
89 JF8 0.8802
90 UAY 0.8799
91 1UZ 0.8798
92 7FZ 0.8798
93 1V8 0.8798
94 XYS XYS 0.8796
95 RHN 0.8787
96 VUP 0.8783
97 C0V 0.8777
98 Q0K 0.8768
99 NDD 0.8764
100 6ZE 0.8762
101 SDN 0.8760
102 1XS 0.8757
103 G2V 0.8751
104 2J1 0.8747
105 QS4 0.8746
106 FSE 0.8746
107 ADN 0.8735
108 WV7 0.8734
109 AGI 0.8734
110 6DQ 0.8733
111 CDJ 0.8728
112 RSV 0.8728
113 BIH 0.8727
114 E9L 0.8725
115 DY9 0.8723
116 5OR 0.8722
117 AQN 0.8721
118 P4L 0.8720
119 CHQ 0.8718
120 LIG 0.8715
121 6JM 0.8706
122 2QU 0.8706
123 0OK 0.8704
124 1EL 0.8703
125 79X 0.8697
126 AZN 0.8694
127 1YL 0.8692
128 OTA 0.8688
129 A63 0.8684
130 IQZ 0.8682
131 6QT 0.8681
132 QNM 0.8674
133 08C 0.8674
134 DX8 0.8669
135 ZTW 0.8669
136 1R5 0.8661
137 LFN 0.8656
138 LU2 0.8656
139 OPA 0.8653
140 122 0.8650
141 NKI 0.8647
142 II4 0.8645
143 C0R 0.8644
144 SAU 0.8641
145 7L4 0.8638
146 COL 0.8637
147 135 0.8637
148 5VU 0.8636
149 XYS XYP 0.8628
150 0DF 0.8622
151 0MB 0.8604
152 1WO 0.8594
153 68C 0.8586
154 RGK 0.8555
155 338 0.8555
156 MR4 0.8554
157 DDC 0.8547
158 LUM 0.8542
159 ESJ 0.8541
160 TFX 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OGZ; 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: 1ogz.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1OGZ; 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: 1ogz.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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