Receptor
PDB id Resolution Class Description Source Keywords
1OYF 2.45 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF RUSSELLES VIPER (DABOIA RUSSELLII PULCHELLA) PHOSPHOLIPASE A2 IN A COMPLEX WITH VENOM 6- M ETHYL HEPTANOL DABOIA RUSSELLII PULCHELLA PHOSPHOLIPASE A2 COMPLEX CATALYSIS INHIBITION HYDROLASE
Ref.: CRYSTAL STRUCTURE OF RUSSELLES VIPER (DABOIA RUSSELLII PULCHELLA) PHOSPHOLIPASE A2 IN A COMPLEX WITH VENOM 6-METHYL HEPTANOL TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:3001;
Invalid;
none;
submit data
60.052 C2 H4 O2 CC(=O...
MHN A:1001;
B:1002;
Valid;
Valid;
none;
none;
submit data
130.228 C8 H18 O CC(C)...
SO4 A:2001;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OYF 2.45 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF RUSSELLES VIPER (DABOIA RUSSELLII PULCHELLA) PHOSPHOLIPASE A2 IN A COMPLEX WITH VENOM 6- M ETHYL HEPTANOL DABOIA RUSSELLII PULCHELLA PHOSPHOLIPASE A2 COMPLEX CATALYSIS INHIBITION HYDROLASE
Ref.: CRYSTAL STRUCTURE OF RUSSELLES VIPER (DABOIA RUSSELLII PULCHELLA) PHOSPHOLIPASE A2 IN A COMPLEX WITH VENOM 6-METHYL HEPTANOL TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1OYF - MHN C8 H18 O CC(C)CCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1OYF - MHN C8 H18 O CC(C)CCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1OYF - MHN C8 H18 O CC(C)CCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MHN; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MHN 1 1
2 HEZ 0.428571 0.6
3 M12 0.411765 0.72
4 ODI 0.409091 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OYF; Ligand: MHN; Similar sites found: 53
This union binding pocket(no: 1) in the query (biounit: 1oyf.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OSP NAP 0.01963 0.41895 None
2 5WRJ A3P 0.02013 0.40731 None
3 2B4D COA 0.02548 0.40117 None
4 1N46 PFA 0.01318 0.42367 1.65289
5 1VGV UD1 0.03233 0.40232 1.65289
6 1DQX BMP 0.02812 0.40159 2.47934
7 5DWQ SFG 0.02594 0.40636 3.30579
8 4MZQ 1VU 0.0233 0.40506 3.30579
9 3QKD HI0 0.0248 0.40306 3.30579
10 4GGL CJC 0.007728 0.42251 4.13223
11 5UR1 YY9 0.02813 0.41464 4.13223
12 2VBF TPP 0.02742 0.40985 4.13223
13 1XG4 ICT 0.01662 0.40931 4.13223
14 2RHW C0E 0.03561 0.40568 4.13223
15 1OMO NAD 0.02894 0.40377 4.13223
16 1SB8 UD2 0.02181 0.4353 4.95868
17 1SB8 NAD 0.01942 0.4353 4.95868
18 1G0N PHH 0.03646 0.4147 4.95868
19 2BOY BHO 0.01385 0.40671 4.95868
20 5C5H 4YB 0.02622 0.40618 4.95868
21 3DNT ATP 0.03585 0.4013 4.95868
22 3K5X P8D 0.003639 0.43827 5.78512
23 3UOY NAP 0.03352 0.43265 5.78512
24 4QHP 32Q 0.01202 0.42631 5.78512
25 2EW5 Y12 0.01468 0.41169 5.78512
26 1NE7 AGP 0.01478 0.41037 5.78512
27 2QES ADE 0.01027 0.40351 5.78512
28 5FBN 5WF 0.03976 0.40243 5.78512
29 4AF0 IMP 0.001794 0.47046 6.61157
30 3CTL S6P 0.01207 0.41813 6.61157
31 4B2G V1N 0.01573 0.41788 6.61157
32 2B4Q NAP 0.03586 0.40865 6.61157
33 3HQP OXL 0.0225 0.40488 6.61157
34 5ALC TIQ 0.04007 0.40423 6.61157
35 2CHG ANP 0.01657 0.40707 7.43802
36 4RQU NAD 0.03671 0.40277 7.43802
37 2DFV NAD 0.03902 0.40078 8.26446
38 4HBM 0Y7 0.01899 0.40093 8.33333
39 1ZFJ IMP 0.009584 0.42714 9.09091
40 4KX8 L2O VAL VAL ASP 0.02564 0.40803 9.91736
41 1B8U OAA 0.04293 0.40152 9.91736
42 5IDM ANP 0.01531 0.40864 10.7438
43 5ITV NAI 0.04192 0.40279 12.3967
44 4R38 RBF 0.03071 0.40103 12.3967
45 1X7D NAD 0.03971 0.40121 13.2231
46 5JNN 6LM 0.007988 0.43538 14.0496
47 4BVA NDP 0.02117 0.42024 14.0496
48 1NJF AGS 0.01644 0.41151 15.7025
49 1TI7 NAP 0.02009 0.40884 15.7025
50 1NJF ADP 0.016 0.40745 15.7025
51 2VUT NAD 0.02583 0.40443 15.7025
52 1LDN NAD 0.0435 0.40336 16.5289
53 4CQM NAP 0.03416 0.40714 21.4876
Pocket No.: 2; Query (leader) PDB : 1OYF; Ligand: MHN; 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: 1oyf.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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