Receptor
PDB id Resolution Class Description Source Keywords
3WWX 1.49 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF D-STEREOSPECIFIC AMIDOHYDROLASE FROM ST SP. 82F2 STREPTOMYCES SP. 82F2 AMIDOHYDROLASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF D-STEREOSPECIFIC AMIDOHYDROLAS STREPTOMYCES SP. 82F2: INSIGHT INTO THE STRUCTURAL FOR SUBSTRATE SPECIFICITY FEBS J. 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DIA A:401;
Valid;
none;
submit data
144.258 C8 H20 N2 C(CCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WWX 1.49 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF D-STEREOSPECIFIC AMIDOHYDROLASE FROM ST SP. 82F2 STREPTOMYCES SP. 82F2 AMIDOHYDROLASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF D-STEREOSPECIFIC AMIDOHYDROLAS STREPTOMYCES SP. 82F2: INSIGHT INTO THE STRUCTURAL FOR SUBSTRATE SPECIFICITY FEBS J. 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 3WWX - DIA C8 H20 N2 C(CCCCN)CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 3WWX - DIA C8 H20 N2 C(CCCCN)CC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1IKI - REY C12 H21 N3 O6 C[C@H](C(=....
2 1HVB - CEH C32 H42 N6 O13 S C[C@H](C(=....
3 1PW1 - HEL C17 H25 N4 O7 S CC1([C@@H]....
4 1YQS - BSA C9 H11 N O4 S c1ccc(cc1)....
5 1IKG - REX C15 H26 N4 O7 C[C@H](C(=....
6 3WWX - DIA C8 H20 N2 C(CCCCN)CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DIA; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 DIA 1 1
2 16D 0.909091 1
3 N2P 0.75 0.95
4 PUT 0.583333 0.9
5 13D 0.5 0.727273
6 8AC 0.458333 0.666667
7 GC7 0.44 0.8
8 011 0.416667 0.666667
9 AML 0.411765 0.6
10 KQY 0.409091 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: DIA; Similar ligands found: 84
No: Ligand Similarity coefficient
1 SPD 0.9929
2 D10 0.9682
3 HPL 0.9633
4 ODI 0.9633
5 OYA 0.9579
6 OC9 0.9441
7 OCA 0.9410
8 37Z 0.9336
9 OCT 0.9310
10 SS9 0.9265
11 DE1 0.9246
12 7XA 0.9244
13 AE3 0.9237
14 DKA 0.9218
15 N8C 0.9203
16 4DI 0.9201
17 NWH 0.9197
18 LPA 0.9186
19 KNA 0.9178
20 TEG 0.9176
21 MLZ 0.9154
22 PML 0.9125
23 HNE 0.9116
24 3OL 0.9097
25 9J6 0.9095
26 FXY 0.9077
27 NOT 0.9071
28 ARG 0.9064
29 NMH 0.9064
30 GRQ 0.9056
31 GVA 0.9050
32 EXY 0.9037
33 ENW 0.9013
34 HPN 0.9002
35 AG2 0.9001
36 ENV 0.9000
37 N6C 0.8991
38 LYS 0.8985
39 U4G 0.8980
40 3OM 0.8978
41 BHL 0.8969
42 SLZ 0.8967
43 NTU 0.8959
44 NSD 0.8953
45 SSB 0.8950
46 M1T 0.8945
47 HRG 0.8944
48 HE4 0.8938
49 DAR 0.8934
50 JX7 0.8919
51 MHN 0.8918
52 ACA 0.8912
53 5UF 0.8896
54 X1R 0.8890
55 OKP 0.8890
56 SHV 0.8885
57 GGG 0.8863
58 64Z 0.8856
59 NF3 0.8844
60 0L1 0.8839
61 58X 0.8826
62 KAP 0.8823
63 2J3 0.8814
64 GGB 0.8812
65 AJ3 0.8811
66 NPI 0.8810
67 PG0 0.8802
68 MGB 0.8801
69 GLY GLY GLY 0.8792
70 PUW 0.8789
71 6XA 0.8782
72 HPO 0.8770
73 XOG 0.8756
74 M3L 0.8751
75 RED 0.8729
76 1H1 0.8728
77 ALY 0.8723
78 HAR 0.8697
79 7UC 0.8691
80 9OD 0.8679
81 OHJ 0.8677
82 4JK 0.8633
83 A98 0.8555
84 MVH 0.8540
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WWX; Ligand: DIA; 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: 3wwx.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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