Receptor
PDB id Resolution Class Description Source Keywords
4CP8 2.5 Å EC: 3.5.1.54 STRUCTURE OF THE AMIDASE DOMAIN OF ALLOPHANATE HYDROLASE FROM PSEUDOMONAS SP STRAIN ADP PSEUDOMONAS SP. HYDROLASE ATRAZINE BREAKDOWN PATHWAY
Ref.: X-RAY STRUCTURE OF THE AMIDASE DOMAIN OF ATZF, THE ALLOPHANATE HYDROLASE FROM THE CYANURIC ACID-MINERA MULTIENZYME COMPLEX. APPL.ENVIRON.MICROBIOL. V. 81 470 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLI C:1466;
D:1465;
A:1466;
B:1465;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CP8 2.5 Å EC: 3.5.1.54 STRUCTURE OF THE AMIDASE DOMAIN OF ALLOPHANATE HYDROLASE FROM PSEUDOMONAS SP STRAIN ADP PSEUDOMONAS SP. HYDROLASE ATRAZINE BREAKDOWN PATHWAY
Ref.: X-RAY STRUCTURE OF THE AMIDASE DOMAIN OF ATZF, THE ALLOPHANATE HYDROLASE FROM THE CYANURIC ACID-MINERA MULTIENZYME COMPLEX. APPL.ENVIRON.MICROBIOL. V. 81 470 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4CP8 - MLI C3 H2 O4 C(C(=O)[O-....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4CP8 - MLI C3 H2 O4 C(C(=O)[O-....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4CP8 - 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 : 4CP8; 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: 4cp8.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CP8; Ligand: MLI; Similar sites found: 81
This union binding pocket(no: 2) in the query (biounit: 4cp8.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AAQ ARU 0.02755 0.42066 1.13314
2 5EB4 FAD 0.04725 0.41008 1.43737
3 1EBG PAH 0.02339 0.40396 1.6055
4 1N1G BCP 0.044 0.40721 1.64271
5 3LXD FAD 0.04484 0.4062 1.92771
6 1ZK4 NAP 0.008266 0.45061 1.99203
7 3P3G UKW 0.01313 0.42913 2
8 3P3G 3P3 0.01313 0.42913 2
9 1ORR NAD 0.04985 0.40241 2.05339
10 1LDN NAD 0.01822 0.42438 2.21519
11 3ICT FAD 0.005663 0.45888 2.25873
12 3ICR FAD 0.01101 0.44284 2.25873
13 3G2Y GF4 0.007231 0.41134 2.28137
14 5GM9 CBK 0.03621 0.40764 2.34742
15 4POO SAM 0.03171 0.40408 2.5
16 3JQQ A2P 0.03259 0.41579 2.53165
17 2D2I NAP 0.02338 0.41086 2.63158
18 5EOO CIT 0.01105 0.40667 2.64151
19 5NE2 DGL 0.006722 0.41333 2.8777
20 5ARK UMP 0.01236 0.4044 2.98507
21 4C2C ALA ALA ALA 0.01614 0.4024 3.13901
22 2O4C NAD 0.02029 0.42284 3.15789
23 1QFY NAP 0.03995 0.41044 3.24675
24 1QFY FAD 0.03995 0.41044 3.24675
25 3ENG CBI 0.00902 0.4149 3.28639
26 3O0Q ADN 0.02277 0.44243 3.49076
27 3O0Q TTP 0.02223 0.44243 3.49076
28 1PKX XMP 0.007462 0.43529 3.49076
29 1CZR FMN 0.02239 0.40533 3.5503
30 3IHG FAD 0.04938 0.4 3.5514
31 3V1U NAD 0.03782 0.4018 3.67965
32 3GDN FAD 0.0334 0.42046 3.6961
33 3GDN HBX 0.04259 0.42046 3.6961
34 4K91 SIN 0.000383 0.45818 3.75723
35 9LDT NAD 0.04421 0.40271 4.21687
36 1L1Q 9DA 0.01708 0.41252 4.31212
37 1LBZ FBP 0.01811 0.4144 4.36508
38 5G5G FAD 0.04849 0.41053 4.36681
39 2CDU FAD 0.01655 0.4318 4.42478
40 2WGV CIT 0.01194 0.40318 4.43548
41 4B2D FBP 0.01294 0.41396 4.51745
42 3HUN ZZ7 0.004938 0.41992 4.63576
43 1PS9 NAP 0.0246 0.41422 4.72279
44 4A1O JLN 0.01559 0.42108 4.78011
45 5T9E NAP 0.03118 0.4076 5.16605
46 5U61 7WG 0.009375 0.44599 5.19031
47 4TQG NDP 0.02539 0.41507 5.26316
48 5J6Y GLC 0.005523 0.41088 5.31915
49 5J6Y BGC 0.005523 0.41088 5.31915
50 3Q9T FAY 0.005334 0.46122 5.33881
51 3D91 REM 0.04017 0.42898 5.57185
52 1RP0 AHZ 0.03639 0.40786 5.6338
53 3H8C NSZ 0.0419 0.40454 5.90909
54 2D7C GTP 0.03121 0.4041 5.98802
55 1WDI CIT 0.006492 0.41306 6.37681
56 3KAP FMN 0.001335 0.47333 6.80272
57 4LNU GTP 0.0294 0.40719 7.07692
58 1PIG AGL GLC HMC AGL GLC BGC 0.04726 0.40656 7.18686
59 4XV1 904 0.01248 0.4357 7.19178
60 1J0D 5PA 0.03295 0.40703 7.33138
61 1MHW BP4 CYS DAR TYR PEA 0.01856 0.41371 7.42857
62 5O4J SAH 0.01304 0.43651 7.66423
63 5O4J 9KH 0.01304 0.43651 7.66423
64 5O4J PJL 0.01351 0.43447 7.66423
65 3RLF ANP 0.02341 0.40865 7.80287
66 4GLL NAD 0.03067 0.41379 8.00821
67 3HY9 098 0.01829 0.40866 8.1448
68 1UYY BGC BGC 0.008259 0.40082 8.39695
69 3F6R FMN 0.006781 0.43017 8.78378
70 2FCR FMN 0.004302 0.43864 9.24856
71 2BSA FAD 0.0429 0.4197 10.2669
72 2BSA NAP 0.0441 0.4197 10.2669
73 3HRD FAD 0.03255 0.42128 10.625
74 4HEQ FMN 0.02489 0.40264 14.3836
75 2XOD FMN 0.02101 0.40737 15.126
76 1ZC3 GNP 0.03698 0.40251 21.7143
77 3A2Q ACA ACA 0.000001934 0.48519 34.4828
78 4YJI TYL 0.00001486 0.46073 36.7556
79 3A1I UNU 0.000001129 0.5403 38.3984
80 1O9P MLA 0.000002168 0.59457 40.5797
81 5H6S HDH 0.0000006112 0.61893 42.2037
Pocket No.: 3; Query (leader) PDB : 4CP8; Ligand: MLI; Similar sites found: 5
This union binding pocket(no: 3) in the query (biounit: 4cp8.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NTD FAD 0.04462 0.40911 2.05882
2 3A06 NDP 0.04947 0.4038 2.12766
3 2RGO FAD 0.04865 0.40733 3.49076
4 1H6H PIB 0.0267 0.40015 4.1958
5 2QRK AMP 0.04945 0.40763 7.61421
Pocket No.: 4; Query (leader) PDB : 4CP8; Ligand: MLI; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4cp8.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback