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Receptor
PDB id Resolution Class Description Source Keywords
1IUP 1.6 Å EC: 3.7.1.9 META-CLEAVAGE PRODUCT HYDROLASE FROM PSEUDOMONAS FLUORESCENS IP01 (CUMD) S103A MUTANT COMPLEXED WITH I SOBUTYRATES PSEUDOMONAS FLUORESCENS AROMATIC COMPOUNDS CUMENE ISOPROPYLBENZENE META-CLEAVAGE COMPOUND HYDROLASE POLYCHLORINATED BIPHENYL DEGRADATION PSEUDOMONAS FLUORESCENS IP01 ALPHA/BETA-HYDROLASE SUBSTRATE SPECIFICITY CUMENE DEGRADATION PCB BETA- KETOLASE
Ref.: CRYSTAL STRUCTURES OF A META-CLEAVAGE PRODUCT HYDROLASE FROM PSEUDOMONAS FLUORESCENS IP01 (CUMD) COMPLEXED WITH CLEAVAGE PRODUCTS PROTEIN SCI. V. 11 2184 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALQ A:1300;
A:1301;
A:1302;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 2.9 mM
88.105 C4 H8 O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IUP 1.6 Å EC: 3.7.1.9 META-CLEAVAGE PRODUCT HYDROLASE FROM PSEUDOMONAS FLUORESCENS IP01 (CUMD) S103A MUTANT COMPLEXED WITH I SOBUTYRATES PSEUDOMONAS FLUORESCENS AROMATIC COMPOUNDS CUMENE ISOPROPYLBENZENE META-CLEAVAGE COMPOUND HYDROLASE POLYCHLORINATED BIPHENYL DEGRADATION PSEUDOMONAS FLUORESCENS IP01 ALPHA/BETA-HYDROLASE SUBSTRATE SPECIFICITY CUMENE DEGRADATION PCB BETA- KETOLASE
Ref.: CRYSTAL STRUCTURES OF A META-CLEAVAGE PRODUCT HYDROLASE FROM PSEUDOMONAS FLUORESCENS IP01 (CUMD) COMPLEXED WITH CLEAVAGE PRODUCTS PROTEIN SCI. V. 11 2184 2002
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
2 1UK6 - PPI C3 H6 O2 CCC(=O)O
3 1UKA - SMB C5 H10 O2 CC[C@H](C)....
4 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
5 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
6 1UK7 - BUA C4 H8 O2 CCCC(=O)O
7 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
2 1UK6 - PPI C3 H6 O2 CCC(=O)O
3 1UKA - SMB C5 H10 O2 CC[C@H](C)....
4 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
5 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
6 1UK7 - BUA C4 H8 O2 CCCC(=O)O
7 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LXI - 22J C12 H8 F2 O4 c1ccc(c(c1....
2 4LYE - HPK C12 H9 O4 c1ccc(cc1)....
3 4LXH - C1E C12 H9 Cl O4 c1ccc(cc1)....
4 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
5 5JZS Kd = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
6 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
7 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
8 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
9 3V1M - HPK C12 H9 O4 c1ccc(cc1)....
10 3V1K - MLA C3 H4 O4 C(C(=O)O)C....
11 2PUH - HPK C12 H9 O4 c1ccc(cc1)....
12 2PUJ - HPZ C12 H10 O4 c1ccc(cc1)....
13 2RHW - C0E C12 H8 F2 O4 c1cc(ccc1C....
14 2RHT - C1E C12 H9 Cl O4 c1ccc(cc1)....
15 3V1N - HPK C12 H9 O4 c1ccc(cc1)....
16 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
17 1UK6 - PPI C3 H6 O2 CCC(=O)O
18 1UKA - SMB C5 H10 O2 CC[C@H](C)....
19 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
20 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
21 1UK7 - BUA C4 H8 O2 CCCC(=O)O
22 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALQ; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 ALQ 1 1
2 KIV 0.5625 0.642857
3 SMB 0.5 0.615385
4 ACY 0.461538 0.777778
5 IVA 0.444444 0.692308
6 HBS 0.4375 0.636364
7 HBR 0.4375 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IUP; Ligand: ALQ; Similar sites found with APoc: 64
This union binding pocket(no: 1) in the query (biounit: 1iup.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1MID LAP None
2 6AYH C3G None
3 2J9D AMP None
4 5ENZ UDP 1.77305
5 1PK8 ATP 1.77305
6 2Q1H AS4 2
7 3GAY P6T 2.12766
8 5IXG OTP 2.36686
9 3LL5 ADP 2.40964
10 3LL5 IPE 2.40964
11 2JAP NDP 2.42915
12 3LN0 52B 2.48227
13 3H78 BE2 2.48227
14 1X7D ORN 2.48227
15 4MDH NAD 2.83688
16 3WVR AMP 2.83688
17 5MZY 8EZ 3.01887
18 4MOP 2H5 3.19149
19 3RZ3 U94 3.27869
20 5IXK 6EW 3.50877
21 4FN4 NAD 3.54331
22 4G31 0WH 3.5461
23 1WOR RED 3.5461
24 5VZ0 2BA 3.90071
25 3KP6 SAL 3.97351
26 4LRJ ANP 4.14201
27 1GNI OLA 4.25532
28 1ZPT FAD 4.60993
29 3EWC MCF 4.60993
30 5JY4 ISC 4.60993
31 3RY9 1CA 4.8
32 2GTE VA 4.83871
33 3VVY ET 5.15464
34 4NKW PLO 5.31915
35 6C7R EO4 5.6
36 5U3B 7TD 5.67376
37 5ANU 58T 5.6962
38 1K7W AS1 6.38298
39 1YRO GDU 6.38298
40 2CVQ NDP 6.38298
41 3AI7 TPP 6.38298
42 1CMC SAM 6.73077
43 3F3E LEU 7.44681
44 3BXF 13P 7.84314
45 1FP2 HMO 8.15603
46 1N4Q MGM 8.15603
47 3TMK T5A 8.7963
48 2AX9 BHM 8.98438
49 3EBL GA4 9.57447
50 2A3I C0R 10.2767
51 2VAT COA 10.2837
52 2A2C ADP 10.6383
53 2A2C NG1 10.6383
54 2D5X L35 10.9589
55 3OID TCL 11.2403
56 4XF6 LIP 11.3553
57 4XF6 INS 11.3553
58 4XF6 ADP 11.3553
59 1PFK ADP 13.8298
60 3BPX SAL 15.5405
61 2D0V PQQ 16.6667
62 3VPB ADP 18.0851
63 3OGN 3OG 18.5484
64 4RJD TFP 25.7576
Pocket No.: 2; Query (leader) PDB : 1IUP; Ligand: ALQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1iup.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IUP; Ligand: ALQ; Similar sites found with APoc: 43
This union binding pocket(no: 3) in the query (biounit: 1iup.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3PPQ CHT 1.77305
2 2D81 RB3 2.12766
3 5WBF LAC 2.96296
4 5XH2 NPO 3.05344
5 2WW5 CHT 3.19149
6 3AI3 SOL 3.42205
7 3IVM ZPR 3.5461
8 1GT6 OLA 4.46097
9 5CXX FER 4.72727
10 3HP8 SUC 5.45455
11 1LBT T80 5.67376
12 4MYD 164 5.95238
13 1N8V BDD 6.25
14 2WTN FER 6.3745
15 5AOA PPI 6.73759
16 4IPN 1FT 6.73759
17 1UWC FER 6.89655
18 6IKG MET ALA ALA 7.0922
19 4JUI EGR 7.0922
20 2HU5 GLY PHE 7.0922
21 5ZRR 9J3 7.16981
22 1WHT BZS 7.42188
23 5JIB OIA 8.86525
24 4K7O EKZ 9.52381
25 4OB6 S2T 9.92908
26 1JT2 FER 13.0597
27 1WB4 SXX 15.2482
28 5ZUN 9JX 15.9574
29 1EB9 HBA 17.1756
30 1BRW URA 17.7305
31 5YAS FAC 18.2879
32 1Y7I SAL 19.0299
33 4IMO PWZ 19.8864
34 2DHC DCE 22.3404
35 3QM1 ZYC 23.0189
36 5N0L ILE 23.2704
37 1A8U BEZ 36.8231
38 1WM1 PTB 37.9433
39 3BF8 MLA 38.4314
40 4UHF BUA 39.7163
41 4G9E C4L 40.1434
42 1A8S PPI 43.956
43 2OCI TYC 46.4567
Pocket No.: 4; Query (leader) PDB : 1IUP; Ligand: ALQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1iup.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1IUP; Ligand: ALQ; Similar sites found with APoc: 27
This union binding pocket(no: 5) in the query (biounit: 1iup.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4C2G ALA ALA ALA ALA 2.12766
2 1JPA ANP 2.48227
3 4UHL VFV 2.48227
4 1UJ5 5RP 2.64317
5 2GJP MAL 2.83688
6 1NX0 ALA LYS ALA ILE ALA 2.89017
7 4CIB 7UZ 3.5461
8 2ZL4 ALA ALA ALA ALA 4.08163
9 2G2Y MLI 4.25532
10 2VPY PCI 5.12821
11 3I7S PYR 5.31915
12 3HYW DCQ 5.31915
13 1FQK ALF 5.44218
14 2HJ4 PNZ 5.92593
15 4CNK MEU 6.38298
16 5CQG 55C 6.73759
17 1VRP IOM 7.0922
18 1M2X MCO 7.62332
19 2WKW W22 8.15603
20 5WS9 ATP 9.21986
21 1FQJ ALF 9.52381
22 1KC7 PPR 9.92908
23 5HC0 NPO 16.6667
24 3U1T MLI 20.922
25 4XCP PLM 22.9412
26 4FBL SPD 25.6228
27 1XRO LEU 44.6809
Pocket No.: 6; Query (leader) PDB : 1IUP; Ligand: ALQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1iup.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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