Receptor
PDB id Resolution Class Description Source Keywords
4CQB 1.84 Å EC: 3.5.99.4 THE REACTION MECHANISM OF THE N-ISOPROPYLAMMELIDE ISOPROPYLAMINOHYDROLASE ATZC: INSIGHTS FROM STRUCTURAL AND M UTAGENESIS STUDIES PSEUDOMONAS SP. ADP HYDROLASE ATRAZINE ATRAZINE BREAKDOWN
Ref.: X-RAY STRUCTURE AND MUTAGENESIS STUDIES OF THE N-ISOPROPYLAMMELIDE ISOPROPYLAMINOHYDROLASE, ATZC PLOS ONE V. 1 137700 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:1404;
A:1404;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
CL B:1405;
A:1405;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
MLI A:1408;
A:1407;
B:1408;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
DMS A:1406;
B:1407;
B:1406;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CQB 1.84 Å EC: 3.5.99.4 THE REACTION MECHANISM OF THE N-ISOPROPYLAMMELIDE ISOPROPYLAMINOHYDROLASE ATZC: INSIGHTS FROM STRUCTURAL AND M UTAGENESIS STUDIES PSEUDOMONAS SP. ADP HYDROLASE ATRAZINE ATRAZINE BREAKDOWN
Ref.: X-RAY STRUCTURE AND MUTAGENESIS STUDIES OF THE N-ISOPROPYLAMMELIDE ISOPROPYLAMINOHYDROLASE, ATZC PLOS ONE V. 1 137700 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4CQB - MLI C3 H2 O4 C(C(=O)[O-....
2 4CQD - MLI C3 H2 O4 C(C(=O)[O-....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4CQB - MLI C3 H2 O4 C(C(=O)[O-....
2 4CQD - MLI C3 H2 O4 C(C(=O)[O-....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4CQB - MLI C3 H2 O4 C(C(=O)[O-....
2 4CQD - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 SIN 0.5 0.785714
4 OXL 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CQB; Ligand: MLI; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4cqb.bio1) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CQB; Ligand: MLI; 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: 4cqb.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4CQB; Ligand: MLI; Similar sites found: 37
This union binding pocket(no: 3) in the query (biounit: 4cqb.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZRM ZRM 0.0188 0.41062 1.34771
2 4NMC FAD 0.04824 0.40494 1.65485
3 3EPO MP5 0.0104 0.41938 1.89125
4 1B3X XYP XYP XYP 0.01067 0.41109 1.98676
5 4EJN 0R4 0.01869 0.40941 2.36407
6 4IRX INS 0.01182 0.40726 2.7027
7 2PT9 2MH 0.02659 0.41927 3.11526
8 3GFZ FMN 0.01131 0.41447 3.1477
9 2Q7D ANP 0.01844 0.42113 3.17919
10 5MBC FMN 0.01215 0.41233 3.39943
11 4RPO T6C 0.03224 0.40724 3.58744
12 2O07 MTA 0.03518 0.40811 3.61842
13 2O07 SPD 0.03877 0.40811 3.61842
14 3VPB ADP 0.01216 0.42373 3.90071
15 4N1T 2GD 0.0352 0.40614 4.40252
16 4J7U YTZ 0.03002 0.42266 4.51389
17 4J7U NAP 0.03002 0.42266 4.51389
18 1UR1 XYS XYP AHR 0.012 0.42595 4.7619
19 1IOW PHY 0.01236 0.44012 5.22876
20 1IOW ADP 0.01236 0.44012 5.22876
21 2ADA HPR 0.0002941 0.49777 5.39773
22 3F5O UOC COA 0.0252 0.41219 5.40541
23 3EJR HN4 0.02979 0.4143 5.67376
24 5DJT FMN 0.01379 0.41207 6.2069
25 3PN1 IVH 0.009145 0.4146 6.28931
26 4ARF IP8 GLY PRO ALA 0.03705 0.41381 6.85279
27 4ZGP ADP 0.009937 0.41819 7.16724
28 2PUZ NIG 0.0009909 0.43138 7.39857
29 2Q09 DI6 0.0002278 0.44939 7.56501
30 3E3U NVC 0.01869 0.40219 7.61421
31 5C1P ADP 0.01244 0.41224 7.84314
32 4CRL C1I 0.04612 0.4054 8.42105
33 4DOL PLM 0.01432 0.40949 9.21659
34 1MJJ HAL 0.0174 0.41679 11.8721
35 4RZB NFQ 0.008856 0.41252 17.4393
36 5HQ0 LZ9 0.02371 0.40246 22.619
37 2G3F IZC 0.0001126 0.50293 38.2423
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