Receptor
PDB id Resolution Class Description Source Keywords
1OHS 1.7 Å EC: 5.3.3.1 CRYSTAL STRUCTURE OF 5-3-KETOSTEROID ISOMERASE MUTANT Y14F/ D38N FROM PSEUDOMONAS TESTOSTERONI COMPLEXED WITH A NDROSTANEDIONE PSEUDOMONAS TESTOSTERONI ISOMERASE INHIBITOR ANDROSTANEDIONE
Ref.: CRYSTAL STRUCTURE OF 5-3-KETOSTEROID ISOMERASE MUTANT Y14F/D38N FROM PSEUDOMONAS TESTOSTERONI COMPLEXED WITH ANDROSTANEDIONE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5SD A:1126;
B:1326;
C:1126;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
288.424 C19 H28 O2 C[C@]...
View in 3D viewer
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: 5SD; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 ANO 1 1
2 5SD 1 1
3 AOI 0.565217 0.8125
4 AOX 0.565217 0.8125
5 NQ8 0.552239 0.821429
6 DHT 0.536232 0.78125
7 BDT 0.536232 0.78125
8 CI2 0.513889 1
9 3KL 0.440476 0.771429
10 ESR 0.410959 0.962963
Similar Ligands (3D)
Ligand no: 1; Ligand: 5SD; Similar ligands found: 161
No: Ligand Similarity coefficient
1 ASD 0.9967
2 TES 0.9966
3 AND 0.9955
4 AOM 0.9948
5 ANB 0.9904
6 AON 0.9785
7 FFA 0.9731
8 6VW 0.9715
9 EQU 0.9640
10 EST 0.9586
11 J3Z 0.9541
12 STR 0.9519
13 R18 0.9512
14 17M 0.9474
15 PLO 0.9458
16 ECS 0.9287
17 ESL 0.9277
18 NDR 0.9250
19 ESZ 0.9237
20 CUE 0.9225
21 1CA 0.9160
22 17H 0.9125
23 CX6 0.9116
24 NOG 0.9083
25 3WF 0.9070
26 1DR 0.9067
27 18E 0.9020
28 397 0.8987
29 AS4 0.8975
30 9CE 0.8954
31 XYP XYP 0.8949
32 C0R 0.8947
33 EES 0.8924
34 ESM 0.8923
35 AP6 0.8916
36 PIQ 0.8913
37 IXM 0.8906
38 272 0.8902
39 G2V 0.8886
40 8SK 0.8881
41 39Z 0.8877
42 DX2 0.8874
43 801 0.8873
44 E6Q 0.8868
45 0NJ 0.8867
46 PDN 0.8865
47 120 0.8857
48 GEN 0.8850
49 YZ9 0.8849
50 X2M 0.8848
51 0FR 0.8848
52 PRL 0.8847
53 NDD 0.8842
54 M3F 0.8835
55 1V4 0.8833
56 SDN 0.8823
57 A73 0.8818
58 BRY 0.8810
59 1FL 0.8801
60 HH6 0.8800
61 6BK 0.8796
62 7G0 0.8784
63 789 0.8783
64 4CN 0.8779
65 0UL 0.8775
66 3G6 0.8771
67 K7H 0.8770
68 MBT 0.8767
69 LUM 0.8765
70 WLH 0.8764
71 27F 0.8762
72 BMZ 0.8760
73 1V3 0.8759
74 RHN 0.8758
75 EED 0.8757
76 4ZF 0.8755
77 TUA 0.8754
78 NRA 0.8752
79 HCY 0.8747
80 OLU 0.8747
81 6QT 0.8746
82 XYS XYS 0.8744
83 124 0.8744
84 20D 0.8742
85 ZK5 0.8741
86 DX7 0.8739
87 3WL 0.8736
88 ADL 0.8736
89 1V8 0.8732
90 II4 0.8729
91 1V1 0.8728
92 DFL 0.8727
93 5OR 0.8726
94 2WU 0.8726
95 D9Z 0.8724
96 CR4 0.8719
97 LFN 0.8719
98 P4L 0.8718
99 JF8 0.8718
100 HNT 0.8715
101 79X 0.8713
102 2PK 0.8711
103 BIH 0.8710
104 4AU 0.8706
105 7G2 0.8703
106 WG8 0.8699
107 LIG 0.8699
108 S98 0.8698
109 1HP 0.8696
110 XYS XYP 0.8694
111 AGI 0.8691
112 VUP 0.8689
113 ZSP 0.8687
114 6DQ 0.8682
115 F40 0.8675
116 7L4 0.8674
117 WV7 0.8673
118 HRM 0.8673
119 3F4 0.8672
120 1YL 0.8670
121 UAY 0.8669
122 FT2 0.8664
123 47X 0.8661
124 AQN 0.8659
125 BIO 0.8653
126 H4B 0.8649
127 38E 0.8640
128 6FB 0.8637
129 YE6 0.8637
130 5E5 0.8633
131 Q0K 0.8632
132 A9B 0.8631
133 RSV 0.8630
134 SZ5 0.8630
135 25F 0.8628
136 Z21 0.8626
137 2PV 0.8623
138 HUL 0.8619
139 JOB 0.8617
140 2GQ 0.8616
141 1XS 0.8612
142 E9L 0.8605
143 0SY 0.8597
144 CHQ 0.8595
145 ZTW 0.8592
146 ADN 0.8587
147 G1L 0.8582
148 IQZ 0.8578
149 V13 0.8577
150 5ER 0.8573
151 QS4 0.8572
152 122 0.8569
153 5XL 0.8560
154 2V4 0.8555
155 AD3 0.8555
156 0LA 0.8553
157 DEX 0.8553
158 DY9 0.8537
159 108 0.8535
160 SAU 0.8532
161 A5Q 0.8529
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
APoc FAQ
Feedback