Receptor
PDB id Resolution Class Description Source Keywords
2ADA 2.4 Å EC: 3.5.4.4 ATOMIC STRUCTURE OF ADENOSINE DEAMINASE COMPLEXED WITH A TRANSITION-STATE ANALOG: UNDERSTANDING CATALYSIS AND I MMUNODEFICIENCY MUTATIONS MUS MUSCULUS HYDROLASE AMINO ZINC COFACTOR BETA/ALPHA BARREL TRANSITION-STATE INHIBITOR
Ref.: ATOMIC STRUCTURE OF ADENOSINE DEAMINASE COMPLEXED WITH A TRANSITION-STATE ANALOG: UNDERSTANDING CATALYSIS AND IMMUNODEFICIENCY MUTATIONS. SCIENCE V. 252 1278 1991
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HPR A:353;
Valid;
none;
Ki ~ 0.1 pM
270.242 C10 H14 N4 O5 c1nc2...
ZN A:400;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ADA 2.4 Å EC: 3.5.4.4 ATOMIC STRUCTURE OF ADENOSINE DEAMINASE COMPLEXED WITH A TRANSITION-STATE ANALOG: UNDERSTANDING CATALYSIS AND I MMUNODEFICIENCY MUTATIONS MUS MUSCULUS HYDROLASE AMINO ZINC COFACTOR BETA/ALPHA BARREL TRANSITION-STATE INHIBITOR
Ref.: ATOMIC STRUCTURE OF ADENOSINE DEAMINASE COMPLEXED WITH A TRANSITION-STATE ANALOG: UNDERSTANDING CATALYSIS AND IMMUNODEFICIENCY MUTATIONS. SCIENCE V. 252 1278 1991
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ADA Ki ~ 0.1 pM HPR C10 H14 N4 O5 c1nc2c(c(n....
2 1FKW Ki = 9 uM PUR C10 H13 N4 O4 c1c2c(ncn1....
3 1UIO Ki = 45 uM HPR C10 H14 N4 O5 c1nc2c(c(n....
4 1ADD Ki = 0.18 uM 1DA C11 H14 N4 O4 c1cnc2c(c1....
5 1UIP - PUR C10 H13 N4 O4 c1c2c(ncn1....
6 1A4M Ki = 0.16 pM PRH C10 H15 N4 O5 c1[nH+]c2c....
7 1FKX Ki = 6 mM PRH C10 H15 N4 O5 c1[nH+]c2c....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KRM - PRH C10 H15 N4 O5 c1[nH+]c2c....
2 1QXL Ki = 11 nM FR8 C27 H31 N5 O3 c1ccc(cc1)....
3 1UML Ki = 30 nM FR4 C25 H27 N5 O3 c1ccc(cc1)....
4 2E1W Ki = 11 nM FR6 C19 H21 N3 O2 C[C@@H]([C....
5 1WXY - FRK C21 H22 N2 O3 S CCCCCC(=O)....
6 1NDV Ki = 1.2 uM FR0 C16 H15 N7 S2 c1ccc2c(c1....
7 1NDY Ki = 0.68 uM FR3 C18 H19 N3 O2 c1ccc2c(c1....
8 1O5R Ki = 7.5 nM FR9 C24 H26 N6 O3 c1ccc(cc1)....
9 1NDW Ki = 5.9 uM FR2 C14 H17 N3 O2 c1ccc(cc1)....
10 1V79 Ki = 13 nM FR7 C15 H17 Cl2 N3 O2 C[C@@H]([C....
11 1V7A Ki = 9.8 nM FRC C19 H21 N3 O3 C[C@@H]([C....
12 1NDZ Ki = 7.7 nM FR5 C27 H29 N7 O3 Cn1c2ccccc....
13 2ADA Ki ~ 0.1 pM HPR C10 H14 N4 O5 c1nc2c(c(n....
14 1FKW Ki = 9 uM PUR C10 H13 N4 O4 c1c2c(ncn1....
15 1UIO Ki = 45 uM HPR C10 H14 N4 O5 c1nc2c(c(n....
16 1ADD Ki = 0.18 uM 1DA C11 H14 N4 O4 c1cnc2c(c1....
17 1UIP - PUR C10 H13 N4 O4 c1c2c(ncn1....
18 1A4M Ki = 0.16 pM PRH C10 H15 N4 O5 c1[nH+]c2c....
19 1FKX Ki = 6 mM PRH C10 H15 N4 O5 c1[nH+]c2c....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KRM - PRH C10 H15 N4 O5 c1[nH+]c2c....
2 1QXL Ki = 11 nM FR8 C27 H31 N5 O3 c1ccc(cc1)....
3 1UML Ki = 30 nM FR4 C25 H27 N5 O3 c1ccc(cc1)....
4 2E1W Ki = 11 nM FR6 C19 H21 N3 O2 C[C@@H]([C....
5 1WXY - FRK C21 H22 N2 O3 S CCCCCC(=O)....
6 1NDV Ki = 1.2 uM FR0 C16 H15 N7 S2 c1ccc2c(c1....
7 1NDY Ki = 0.68 uM FR3 C18 H19 N3 O2 c1ccc2c(c1....
8 1O5R Ki = 7.5 nM FR9 C24 H26 N6 O3 c1ccc(cc1)....
9 1NDW Ki = 5.9 uM FR2 C14 H17 N3 O2 c1ccc(cc1)....
10 1V79 Ki = 13 nM FR7 C15 H17 Cl2 N3 O2 C[C@@H]([C....
11 1V7A Ki = 9.8 nM FRC C19 H21 N3 O3 C[C@@H]([C....
12 1NDZ Ki = 7.7 nM FR5 C27 H29 N7 O3 Cn1c2ccccc....
13 2ADA Ki ~ 0.1 pM HPR C10 H14 N4 O5 c1nc2c(c(n....
14 1FKW Ki = 9 uM PUR C10 H13 N4 O4 c1c2c(ncn1....
15 1UIO Ki = 45 uM HPR C10 H14 N4 O5 c1nc2c(c(n....
16 1ADD Ki = 0.18 uM 1DA C11 H14 N4 O4 c1cnc2c(c1....
17 1UIP - PUR C10 H13 N4 O4 c1c2c(ncn1....
18 1A4M Ki = 0.16 pM PRH C10 H15 N4 O5 c1[nH+]c2c....
19 1FKX Ki = 6 mM PRH C10 H15 N4 O5 c1[nH+]c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HPR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HPR 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ADA; Ligand: HPR; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 2ada.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AQL TXC 0.001796 0.42744 1.42045
2 2G3F IZC 0.01645 0.40801 2.27273
3 3AJ6 NGA 0.01964 0.40329 2.44755
4 3LGS ADE 0.01229 0.41722 2.62172
5 1SR7 MOF 0.01698 0.40258 2.7027
6 3OQJ 3CX 0.003886 0.42968 2.72374
7 4GCZ FMN 0.004909 0.41038 2.85714
8 4MDB RLT 0.01739 0.40789 3.11111
9 1P1M MET 0.0001459 0.4475 3.69318
10 2CYC TYR 0.02467 0.40121 3.69318
11 4IF4 BEF 0.00821 0.42557 3.84615
12 4YRD 3IT 0.00136 0.46343 3.97727
13 3ROE THM 0.009407 0.41563 3.97727
14 4D4U FUC GAL 0.0157 0.40705 4.12698
15 4AMW 5DI 0.02431 0.40086 4.26136
16 4RZB NFQ 0.002018 0.44857 4.82955
17 4GBD MCF 0.00002214 0.48289 5.11364
18 4CQB MLI 0.0002941 0.49777 5.39773
19 3T50 FMN 0.003604 0.40977 5.46875
20 4YEE 4CQ 0.01934 0.4074 5.55556
21 4EES FMN 0.005126 0.40014 6.08696
22 4WCX MET 0.01508 0.40877 7.38636
23 1BGQ RDC 0.008788 0.41062 7.67045
24 2PR5 FMN 0.005889 0.40054 8.33333
25 4WUJ FMN 0.005843 0.40088 8.84354
26 5DJT FMN 0.006181 0.40013 9.83607
27 1A27 EST 0.008209 0.40217 10.7266
28 1NSZ GLC 0.01024 0.41381 11.8156
29 2FKA BEF 0.004699 0.42815 12.4031
30 4R38 RBF 0.004259 0.40277 13.5714
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