Receptor
PDB id Resolution Class Description Source Keywords
3kdm 1.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HUMAN ANTI-STEROID FAB 5F2 IN COMPLEX W TESTOSTERONE HOMO SAPIENS IMMUNE SYSTEM ANTIBODY IMMUNOGLOBULIN FAB FRAGMENT ANTI-S
Ref.: THE TESTOSTERONE BINDING MECHANISM OF AN ANTIBODY D FROM A NAIVE HUMAN SCFV LIBRARY J.MOL.RECOGNIT. V. 24 209 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TES B:226;
H:226;
 Valid;
Valid;
 none;
none;
 Kd = 0.1 uM
288.424 C19 H28 O2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KDM 1.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HUMAN ANTI-STEROID FAB 5F2 IN COMPLEX W TESTOSTERONE HOMO SAPIENS IMMUNE SYSTEM ANTIBODY IMMUNOGLOBULIN FAB FRAGMENT ANTI-S
Ref.: THE TESTOSTERONE BINDING MECHANISM OF AN ANTIBODY D FROM A NAIVE HUMAN SCFV LIBRARY J.MOL.RECOGNIT. V. 24 209 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 3KDM Kd = 0.1 uM TES C19 H28 O2 C[C@]12CC[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3U7Y - FLC C6 H5 O7 C(C(=O)[O-....
2 3KDM Kd = 0.1 uM TES C19 H28 O2 C[C@]12CC[....
3 5BJZ - GLC GLC n/a n/a
4 3PGF - GLC GLC n/a n/a
5 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3U7Y - FLC C6 H5 O7 C(C(=O)[O-....
2 1NC4 - DOF C23 H33 N5 O10 c1cc(ccc1C....
3 6PXH - DHF C19 H21 N7 O6 c1cc(ccc1C....
4 5DS8 - GLY 5CT GLY ALA n/a n/a
5 5DRN - 5CT C10 H23 N3 O3 C(CCNC[C@H....
6 6C5K Kd = 68.5 nM GP1 Z9M KDO KDO KDO n/a n/a
7 3KDM Kd = 0.1 uM TES C19 H28 O2 C[C@]12CC[....
8 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
9 2HVK - TBA C16 H36 N CCCC[N+](C....
10 5DUB - GLY 5GG GLY ALA n/a n/a
11 5MES Kd = 0.34 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
12 6FS0 Kd = 0.00017 uM E4W C35 H34 Cl N5 O3 S2 Cc1c-2c(nn....
13 5BJZ - GLC GLC n/a n/a
14 3PGF - GLC GLC n/a n/a
15 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
16 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
18 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
19 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
20 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
21 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
22 6NFV - 1EM C26 H50 O5 CCCCCCCCCC....
23 6NFU - 1EM C26 H50 O5 CCCCCCCCCC....
24 2DWE - TBA C16 H36 N CCCC[N+](C....
25 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TES; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 TES 1 1
2 FFA 1 1
3 3G6 0.621622 0.868421
4 STR 0.619718 0.833333
5 1CA 0.6 0.785714
6 K2B 0.5625 0.763158
7 TH2 0.555556 0.829268
8 ASD 0.542857 0.833333
9 DL4 0.541176 0.85
10 6VW 0.405063 0.971429
Similar Ligands (3D)
Ligand no: 1; Ligand: TES; Similar ligands found: 187
No: Ligand Similarity coefficient
1 DHT 1.0000
2 5SD 0.9966
3 AOM 0.9948
4 ANB 0.9945
5 AND 0.9942
6 AOX 0.9900
7 AOI 0.9887
8 NQ8 0.9794
9 ANO 0.9744
10 AON 0.9739
11 ESR 0.9671
12 BDT 0.9639
13 PLO 0.9572
14 EST 0.9542
15 J3Z 0.9506
16 R18 0.9499
17 EQU 0.9480
18 17M 0.9356
19 NDR 0.9258
20 CI2 0.9246
21 CUE 0.9225
22 ESZ 0.9190
23 ECS 0.9170
24 ESL 0.9145
25 C0R 0.9122
26 NOG 0.9110
27 CX6 0.9076
28 GEN 0.9069
29 AS4 0.9042
30 PDN 0.9030
31 17H 0.9022
32 397 0.9010
33 HCY 0.8999
34 E6Q 0.8976
35 272 0.8964
36 1DR 0.8959
37 XYP XYP 0.8938
38 4CN 0.8923
39 EES 0.8918
40 TUA 0.8917
41 DX2 0.8913
42 IXM 0.8900
43 ZK5 0.8894
44 DX7 0.8892
45 8SK 0.8884
46 9CE 0.8874
47 ESM 0.8872
48 18E 0.8860
49 SDN 0.8860
50 X2M 0.8840
51 DFL 0.8840
52 BRY 0.8838
53 M3F 0.8838
54 1V4 0.8830
55 4FC 0.8825
56 HH6 0.8823
57 1FL 0.8823
58 3WF 0.8822
59 K7H 0.8821
60 ADL 0.8820
61 PRL 0.8814
62 0UL 0.8810
63 6DQ 0.8802
64 YZ9 0.8792
65 EED 0.8791
66 L2K 0.8790
67 0FR 0.8790
68 AP6 0.8789
69 7EH 0.8782
70 1V1 0.8779
71 PIQ 0.8779
72 0NJ 0.8776
73 A73 0.8774
74 20D 0.8771
75 3F4 0.8770
76 79X 0.8770
77 TUV 0.8765
78 7G0 0.8758
79 NKI 0.8757
80 XYS XYS 0.8756
81 0DF 0.8755
82 RHN 0.8755
83 QNM 0.8754
84 DEX 0.8752
85 NRA 0.8752
86 1HP 0.8747
87 MBT 0.8744
88 NDD 0.8741
89 39Z 0.8740
90 WLH 0.8735
91 25F 0.8733
92 G2V 0.8726
93 HNT 0.8725
94 4ZF 0.8723
95 RSV 0.8721
96 789 0.8718
97 XYS XYP 0.8717
98 SZ5 0.8717
99 LFN 0.8716
100 WS6 0.8713
101 2WU 0.8713
102 5OR 0.8713
103 47X 0.8710
104 6ZE 0.8705
105 WG8 0.8704
106 6BK 0.8700
107 7G2 0.8700
108 S98 0.8695
109 5VU 0.8692
110 ZSP 0.8691
111 120 0.8690
112 AQN 0.8684
113 6QT 0.8684
114 6H2 0.8681
115 FT2 0.8681
116 VUP 0.8679
117 3WL 0.8678
118 5XL 0.8677
119 1YL 0.8675
120 LUM 0.8672
121 1V8 0.8670
122 2GQ 0.8667
123 DY9 0.8666
124 M3W 0.8665
125 F40 0.8664
126 FYR 0.8664
127 CR4 0.8661
128 1TJ 0.8660
129 D9Z 0.8659
130 30Q 0.8659
131 LI7 0.8658
132 801 0.8658
133 OA4 0.8642
134 DX8 0.8641
135 WV7 0.8640
136 OLU 0.8639
137 H4B 0.8637
138 Z21 0.8636
139 BMZ 0.8630
140 UAY 0.8629
141 5ER 0.8628
142 9KZ 0.8627
143 IQZ 0.8626
144 Q0K 0.8626
145 7FZ 0.8622
146 124 0.8622
147 WS7 0.8622
148 CHQ 0.8619
149 JF8 0.8619
150 5S9 0.8619
151 2V4 0.8618
152 ADN 0.8617
153 1EL 0.8616
154 1CE 0.8615
155 BIO 0.8613
156 1N7 0.8609
157 AZN 0.8603
158 122 0.8600
159 QUE 0.8596
160 NYJ 0.8594
161 V13 0.8593
162 JRO 0.8590
163 II4 0.8590
164 9JT 0.8590
165 VT3 0.8589
166 5AD 0.8589
167 IDZ 0.8587
168 QS4 0.8575
169 16G 0.8574
170 0LA 0.8573
171 BIH 0.8570
172 E9L 0.8568
173 1XS 0.8564
174 6JM 0.8562
175 08C 0.8561
176 TFX 0.8559
177 H2W 0.8554
178 YE6 0.8550
179 GAL FUC 0.8546
180 RDT 0.8540
181 ZTW 0.8538
182 MR4 0.8538
183 AD3 0.8536
184 135 0.8530
185 SAU 0.8518
186 2QV 0.8518
187 NPX 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KDM; Ligand: TES; 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: 3kdm.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KDM; Ligand: TES; 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: 3kdm.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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