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 250 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 217 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 5 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
Ligand no: 1; Ligand: DIA; Similar ligands found: 8
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
7 011 0.416667 0.666667
8 AML 0.411765 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WWX; Ligand: DIA; Similar sites found: 25
This union binding pocket(no: 1) in the query (biounit: 3wwx.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TMZ GSP 0.01911 0.41404 1.15942
2 4XB2 NDP 0.01207 0.42501 2.08955
3 3EB9 FLC 0.007358 0.42577 2.25564
4 4YWV SSN 0.03516 0.41175 2.5788
5 2X4Z X4Z 0.04998 0.40408 2.7027
6 3NKS ACJ 0.03525 0.40926 2.86533
7 4YUW 4JU 0.02878 0.445 2.96053
8 4YUW S4M 0.02839 0.445 2.96053
9 5F7R GLC GLC 0.01551 0.41298 3.15186
10 2XVF FAD 0.03711 0.41154 3.15186
11 4USI ATP 0.01299 0.42199 3.8961
12 5U3F 7TS 0.03259 0.40174 4.01146
13 2Y88 2ER 0.02651 0.40559 4.09836
14 3NCQ ATP 0.02922 0.4031 4.20168
15 2POC UD1 0.01025 0.40006 4.58453
16 1XHC FAD 0.041 0.41022 4.87106
17 4WCX SAM 0.03512 0.40288 5.15759
18 2RCU BUJ 0.02815 0.44 5.44413
19 5DEQ ARA 0.01182 0.40524 5.73066
20 3COB ADP 0.006304 0.40572 6.01719
21 3EFS BTN 0.005543 0.42008 6.43777
22 1N2X SAM 0.03529 0.40286 6.97674
23 1UYY BGC BGC 0.01235 0.4147 9.92366
24 1VBO MAN 0.007463 0.41046 10.0671
25 1VBO MAN MAN MAN 0.009009 0.41001 10.0671
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