Receptor
PDB id Resolution Class Description Source Keywords
3A76 2.25 Å EC: 4.5.1.- THE CRYSTAL STRUCTURE OF LINA SPHINGOMONAS PAUCIMOBILIS BARREL FOLD LYASE DETOXIFICATION
Ref.: CRYSTAL STRUCTURE OF G-HEXACHLOROCYCLOHEXANE DEHYDROCHLORINASE LINA FROM SPHINGOBIUM JAPONICUM U J.MOL.BIOL. 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:502;
B:501;
C:500;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SPD A:300;
B:301;
C:302;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
145.246 C7 H19 N3 C(CCN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3A76 2.25 Å EC: 4.5.1.- THE CRYSTAL STRUCTURE OF LINA SPHINGOMONAS PAUCIMOBILIS BARREL FOLD LYASE DETOXIFICATION
Ref.: CRYSTAL STRUCTURE OF G-HEXACHLOROCYCLOHEXANE DEHYDROCHLORINASE LINA FROM SPHINGOBIUM JAPONICUM U J.MOL.BIOL. 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3A76 - SPD C7 H19 N3 C(CCNCCCN)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3A76 - SPD C7 H19 N3 C(CCNCCCN)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3A76 - SPD C7 H19 N3 C(CCNCCCN)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SPD; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 SPD 1 1
2 37Z 0.85 0.913043
3 SPM 0.809524 1
4 NSD 0.75 0.913043
5 SS9 0.607143 0.958333
6 Q9C 0.545455 0.71875
7 SP5 0.514286 0.71875
8 FKS 0.5 0.638889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A76; Ligand: SPD; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 3a76.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CUB GAL NAG 0.004593 0.41732 1.70455
2 2HZQ STR 0.01004 0.40502 1.72414
3 5E7V M7E 0.02387 0.41645 2.27273
4 5EYK 5U5 0.02185 0.41482 2.27273
5 5LJB RTL 0.01224 0.41902 2.96296
6 5A3T MMK 0.008553 0.44048 3.40909
7 4RFR RHN 0.01665 0.41072 3.40909
8 2IV3 UDP 0.02212 0.40701 3.40909
9 4CNK MEU 0.01313 0.40176 3.40909
10 5A5W GUO 0.03608 0.41499 3.97727
11 2FXD DR7 0.009536 0.43768 4.0404
12 4K7O EKZ 0.01483 0.40373 4.16667
13 4D4U FUC GAL 0.01726 0.40213 4.54545
14 3UYK 0CX 0.04867 0.40578 5.42636
15 5U98 1KX 0.03281 0.4179 6.06061
16 5L2J 6UL 0.02922 0.4361 6.12245
17 1WHT BZS 0.004492 0.42118 6.53595
18 5TO8 7FM 0.008181 0.44996 6.81818
19 1VBH PEP 0.009067 0.40717 6.81818
20 4YZN 4K5 0.02533 0.40563 6.81818
21 1T36 U 0.02063 0.40701 7.95455
22 4WW7 AMP 0.01843 0.41318 9.65909
23 5FBN 5WF 0.0459 0.4038 9.65909
24 3FW4 CAQ 0.005942 0.444 11.3636
25 4J7N GTG 0.02734 0.40417 11.9318
26 2CET PGI 0.02929 0.40573 12.5
27 5JKG 6LF 0.007344 0.45267 13.6364
28 5BNW 12V 0.03746 0.40926 14.7727
29 5W10 CMP 0.01373 0.41577 20.4545
Pocket No.: 2; Query (leader) PDB : 3A76; Ligand: SPD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3a76.bio1) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3A76; Ligand: SPD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3a76.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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