Receptor
PDB id Resolution Class Description Source Keywords
4LCN 1.8 Å EC: 7.-.-.- CRYTSAL STRUCTURE OF NE0047 IN COMPLEX WITH 2'-DEOXY-GUANOSI NITROSOMONAS EUROPAEA CDA FOLD DEAMINASE HYDROLASE
Ref.: STRUCTURAL BASIS OF THE SUBSTRATE SPECIFICITY OF CY DEAMINASE SUPERFAMILY GUANINE DEAMINASE BIOCHEMISTRY V. 52 8106 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:201;
B:201;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
EDO B:203;
B:202;
A:203;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GNG A:202;
Valid;
none;
Ka = 91000 M^-1
267.241 C10 H13 N5 O4 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LCN 1.8 Å EC: 7.-.-.- CRYTSAL STRUCTURE OF NE0047 IN COMPLEX WITH 2'-DEOXY-GUANOSI NITROSOMONAS EUROPAEA CDA FOLD DEAMINASE HYDROLASE
Ref.: STRUCTURAL BASIS OF THE SUBSTRATE SPECIFICITY OF CY DEAMINASE SUPERFAMILY GUANINE DEAMINASE BIOCHEMISTRY V. 52 8106 2013
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4LD2 Ka = 43000 M^-1 CTN C9 H13 N3 O5 C1=CN(C(=O....
2 4LC5 - 9MG C6 H7 N5 O Cn1cnc2c1n....
3 4HRQ - AZG C4 H4 N6 O c12c(nc(nc....
4 4LCP - 6AP C5 H6 N6 c1[nH]c2c(....
5 4LCN Ka = 91000 M^-1 GNG C10 H13 N5 O4 c1nc2c(n1[....
6 4HRW - AZG C4 H4 N6 O c12c(nc(nc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 4LD2 Ka = 43000 M^-1 CTN C9 H13 N3 O5 C1=CN(C(=O....
2 4LC5 - 9MG C6 H7 N5 O Cn1cnc2c1n....
3 4HRQ - AZG C4 H4 N6 O c12c(nc(nc....
4 4LCP - 6AP C5 H6 N6 c1[nH]c2c(....
5 4LCN Ka = 91000 M^-1 GNG C10 H13 N5 O4 c1nc2c(n1[....
6 4HRW - AZG C4 H4 N6 O c12c(nc(nc....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4LD2 Ka = 43000 M^-1 CTN C9 H13 N3 O5 C1=CN(C(=O....
2 4LC5 - 9MG C6 H7 N5 O Cn1cnc2c1n....
3 4HRQ - AZG C4 H4 N6 O c12c(nc(nc....
4 4LCP - 6AP C5 H6 N6 c1[nH]c2c(....
5 4LCN Ka = 91000 M^-1 GNG C10 H13 N5 O4 c1nc2c(n1[....
6 4HRW - AZG C4 H4 N6 O c12c(nc(nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GNG; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 GNG 1 1
2 6CG 0.470588 0.777778
3 G2Q 0.447917 0.860759
4 EXX 0.407895 0.746667
5 3L1 0.402597 0.873239
6 3D1 0.402597 0.873239
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LCN; Ligand: GNG; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 4lcn.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3I7V B4P 0.03221 0.42045 None
2 1JYL CDC 0.01228 0.40708 None
3 1TMM HHR 0.02302 0.41061 1.26582
4 1TMM APC 0.02411 0.41061 1.26582
5 3SI2 PBD 0.002916 0.42406 2.03046
6 4OAR 2S0 0.00971 0.4102 2.03046
7 3M2W L8I 0.007998 0.40395 2.03046
8 4MIG G3F 0.03283 0.41394 2.53807
9 3NW7 LGV 0.01266 0.43149 3.04569
10 1U7Z PMT 0.02476 0.4069 3.04569
11 4OUJ LBT 0.01086 0.40368 3.5533
12 5AWM ANP 0.01018 0.40323 4.06091
13 4WAS NAP 0.03364 0.40323 4.56853
14 3PB9 1BN 0.0047 0.40175 4.56853
15 4IJP 1EH 0.01194 0.40594 4.7486
16 1MQ0 BRD 0.00007554 0.49967 5
17 1CTU ZEB 0.000008098 0.5504 5.10204
18 2Z3H BLO 0.001211 0.50387 5.38462
19 2FR6 URI 0.00000798 0.54143 5.47945
20 2FR6 CTN 0.00001222 0.48553 5.47945
21 4KBA 1QM 0.01137 0.40525 5.58376
22 4XH0 ADP 0.01389 0.40673 6.09137
23 4F9U PBD 0.004329 0.40591 6.59898
24 1UWZ THU 0.0002094 0.48189 6.61765
25 4C3Y FAD 0.0399 0.4031 7.1066
26 5K2M ADP 0.01821 0.40202 7.1066
27 4EYG VNL 0.009585 0.40033 8.12183
28 2HVW DDN 0.00001381 0.53371 8.15217
29 3PBB PBD 0.007041 0.41496 8.62944
30 4FAI PBD 0.001292 0.42348 11.1675
31 1UPR 4IP 0.01128 0.40358 15.4472
32 1VQ2 DDN 0.000002572 0.52053 18.1347
33 4RJD TFP 0.01268 0.40971 18.1818
34 1YQC GLV 0.009072 0.40864 18.2353
35 1P6O HPY 0.000003119 0.52391 22.9814
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