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Receptor
PDB id Resolution Class Description Source Keywords
1Y7I 2.1 Å NON-ENZYME: BINDING STRUCTURAL AND BIOCHEMICAL STUDIES IDENTIFY TOBACCO SABP2 AS A METHYLSALICYLATE ESTERASE AND FURTHER IMPLICATE IT IN P LANT INNATE IMMUNITY, NORTHEAST STRUCTURAL GENOMICS TA RGET AR2241 NICOTIANA TABACUM ALPHA-BETA PROTEIN STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM NESG UNKNOWN FUNCTION
Ref.: STRUCTURAL AND BIOCHEMICAL STUDIES IDENTIFY TOBACCO SABP2 AS A METHYL SALICYLATE ESTERASE AND IMPLICATE IT IN PLANT INNATE IMMUNITY PROC.NATL.ACAD.SCI.USA V. 102 1773 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SAL A:501;
A:502;
B:503;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 90 nM
138.121 C7 H6 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Y7I 2.1 Å NON-ENZYME: BINDING STRUCTURAL AND BIOCHEMICAL STUDIES IDENTIFY TOBACCO SABP2 AS A METHYLSALICYLATE ESTERASE AND FURTHER IMPLICATE IT IN P LANT INNATE IMMUNITY, NORTHEAST STRUCTURAL GENOMICS TA RGET AR2241 NICOTIANA TABACUM ALPHA-BETA PROTEIN STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM NESG UNKNOWN FUNCTION
Ref.: STRUCTURAL AND BIOCHEMICAL STUDIES IDENTIFY TOBACCO SABP2 AS A METHYL SALICYLATE ESTERASE AND IMPLICATE IT IN PLANT INNATE IMMUNITY PROC.NATL.ACAD.SCI.USA V. 102 1773 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 1Y7I Kd = 90 nM SAL C7 H6 O3 c1ccc(c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 1Y7I Kd = 90 nM SAL C7 H6 O3 c1ccc(c(c1....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EB9 - HBA C7 H6 O2 c1cc(ccc1C....
2 1E8D - CNH C4 H7 N O CC(C)(C#N)....
3 1DWQ - ATO C3 H5 Cl O CC(=O)CCl
4 1YAS - HIS C6 H10 N3 O2 c1c([nH+]c....
5 1YB7 - ICN C6 H11 N O CC(C)[C@@]....
6 1SC9 - CNH C4 H7 N O CC(C)(C#N)....
7 1YB6 - MNN C8 H7 N O c1ccc(cc1)....
8 5YAS Ki = 0.55 mM FAC C3 H2 F6 O2 C(C(F)(F)F....
9 1Y7I Kd = 90 nM SAL C7 H6 O3 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SAL; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 SAL 1 1
2 PHT 0.576923 0.636364
3 JKE 0.516129 0.625
4 DBH 0.5 0.869565
5 3HA 0.470588 0.633333
6 GRE 0.466667 0.909091
7 3GQ 0.419355 0.636364
8 GTQ 0.411765 0.952381
9 DOB 0.4 0.952381
10 CAQ 0.4 0.681818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Y7I; Ligand: SAL; Similar sites found with APoc: 55
This union binding pocket(no: 1) in the query (biounit: 1y7i.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 2CIX CEJ 1.1194
3 5TWO 7MV 1.1194
4 2HHP FLC 1.1194
5 5OLK DTP 1.86567
6 3A51 VDY 1.86567
7 5A4W QCT 1.88679
8 1W2Y DUN 2.18341
9 4U0S ADP 2.23881
10 5IUY BOG 2.61194
11 5JF2 SF7 2.94118
12 6A0S NDP 2.98507
13 4MRP GSH 2.98507
14 4MRS GDS 2.98507
15 4MRV HGD 2.98507
16 2EW5 Y12 3.31492
17 1G27 BB1 3.57143
18 3L1N PLM 3.60825
19 3SP6 IL2 3.73134
20 3ZQE DXC 3.73134
21 5IM3 DTP 3.73134
22 3JRS A8S 3.84615
23 1WS1 BB2 3.84615
24 4URX FK1 4.10448
25 6BVJ EAS 4.10448
26 6BVK EAV 4.10448
27 6BVM EBV 4.10448
28 6D5G FVD 4.10448
29 6BVL EBY 4.10448
30 6D5H FV7 4.10448
31 6D59 FVJ 4.10448
32 6D55 FWA 4.10448
33 6D56 FVM 4.10448
34 6BVI EC4 4.10448
35 5N26 CPT 4.3956
36 3BJC WAN 4.47761
37 1YKD CMP 4.85075
38 5ICK FEZ 5.24017
39 3VHZ L2P GLC MAN SGA 5.34351
40 3SHZ 5CO 5.4755
41 3CR4 PNT 5.59701
42 1JGS SAL 6.52174
43 1S17 GNR 6.71642
44 1OPK MYR 6.71642
45 1T0S BML 7.08955
46 2RKN LP3 9.09091
47 4O4Z N2O 12.3377
48 5MWE TCE 17.284
49 5ZCO PSC 21.2766
50 5Z84 PSC 21.2766
51 5Z84 CHD 21.2766
52 5ZCO CHD 21.2766
53 5W97 CHD 21.2766
54 2HFP NSI 33.3333
55 2Y69 CHD 34.9206
Pocket No.: 2; Query (leader) PDB : 1Y7I; Ligand: SAL; 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: 1y7i.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1Y7I; Ligand: SAL; Similar sites found with APoc: 66
This union binding pocket(no: 3) in the query (biounit: 1y7i.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5XH2 NPO None
2 2VRQ XYP XYP AHR 1.49254
3 5H62 UDP 1.49254
4 5HM3 649 1.49254
5 1DUB CAA 1.91571
6 6F7L FAD 2.23881
7 4XU6 TDA 2.85714
8 1LBT T80 2.98507
9 2WKW W22 2.98507
10 5AOA PPI 2.98507
11 5CXX FER 2.98507
12 3UG4 AHR 2.98507
13 2D81 RB3 2.98507
14 4ELG 52J 3.01205
15 5AAV GW5 3.1746
16 1V97 MTE 3.35821
17 1J0D 5PA 3.35821
18 3FSY SCA 3.35821
19 5TED SKM 3.53982
20 1GT6 OLA 3.73134
21 5JIB OIA 3.73134
22 5EY9 5SV 3.73134
23 4PLG NAI 3.73134
24 4PLG OXM 3.73134
25 1QW9 KHP 3.73134
26 6IKG MET ALA ALA 3.73134
27 5SYN 71T 3.8961
28 4ZXF 4S7 4.10448
29 2ZYI STE 4.10448
30 1XRO LEU 4.47761
31 3ORK AGS 4.47761
32 2HU5 GLY PHE 4.85075
33 3QBT GNP 5
34 2GBB CIT 5.12821
35 2C1X UDP 5.22388
36 5ZUN 9JX 5.59701
37 5HWO HMG 5.59701
38 3QM1 ZYC 5.66038
39 3TGE TGE 5.82822
40 4OB6 S2T 5.97015
41 3K7S R52 5.97015
42 1JQ3 AAT 6.34328
43 1UWC FER 6.51341
44 5TS5 FAD 6.71642
45 2OCI TYC 7.08661
46 6EOP SER LEU ARG PHE LEU TYR GLU GLY 7.08955
47 5LP1 71H 8.58209
48 3NKS FAD 9.32836
49 4D9M 0JO 9.32836
50 4AT3 LTI 10.8209
51 3BF8 MLA 11.194
52 1A8S PPI 11.5672
53 2WTN FER 11.5672
54 4MYD 164 11.9048
55 1JT2 FER 11.9403
56 5ZRR 9J3 13.806
57 3HSS MLA 15.6716
58 2WUF KEM 16.4179
59 1WM1 PTB 16.4179
60 4G9E C4L 17.1642
61 2RHW C0E 18.0212
62 4LXH C1E 18.2836
63 1IUP ALQ 19.0299
64 6AP8 BNY 19.0299
65 4UHF BUA 26.9504
66 1A8U BEZ 36.1011
Pocket No.: 4; Query (leader) PDB : 1Y7I; Ligand: SAL; 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: 1y7i.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1Y7I; Ligand: SAL; Similar sites found with APoc: 15
This union binding pocket(no: 5) in the query (biounit: 1y7i.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4UOX PLP 1.86567
2 4UOX PLP PUT 1.86567
3 2X5W K2B 1.86567
4 2ZMF CMP 2.1164
5 3GC8 B45 2.61194
6 1C3V NDP 2.85714
7 5N69 2OW 4.0201
8 6BQC LOP 4.10448
9 4ADC PLP 4.47761
10 3TLC 7MD 5.22388
11 3IVM ZPR 5.97015
12 2OO0 PLP 7.08955
13 1C3Q TZE 7.08955
14 1W3T 3GR 7.83582
15 5DMZ ADP 12.3134
Pocket No.: 6; Query (leader) PDB : 1Y7I; Ligand: SAL; 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: 1y7i.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1Y7I; Ligand: SAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1y7i.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1Y7I; Ligand: SAL; Similar sites found with APoc: 3
This union binding pocket(no: 8) in the query (biounit: 1y7i.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3KV8 FAH 4.31655
2 5MY8 RXZ 4.85075
3 5ENQ 5QE 11.2426
Pocket No.: 9; Query (leader) PDB : 1Y7I; Ligand: SAL; Similar sites found with APoc: 2
This union binding pocket(no: 9) in the query (biounit: 1y7i.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1E8G FCR 3.73134
2 1SFF IK2 4.10448
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