Receptor
PDB id Resolution Class Description Source Keywords
3H2K 2.1 Å EC: 3.1.1.- CRYSTAL STRUCTURE OF A LIGAND-BOUND FORM OF THE RICE CELL WALL DEGRADING ESTERASE LIPA FROM XANTHOMONAS ORYZAE XANTHOMONAS ORYZAE PV. ORYZAE CRYSTAL STRUCTURE XANTHOMONAS ORYZAE PV. ORYZAE ESTERASE CELL WALL DEGRADING ENZYME RICE VIRULENCE INNATE IMMUNE RESPONSES PATHOGENESIS GLYCOSIDE BINDING HYDROLASE
Ref.: A CELL WALL-DEGRADING ESTERASE OF XANTHOMONAS ORYZAE REQUIRES A UNIQUE SUBSTRATE RECOGNITION MODULE FOR PATHOGENESIS ON RICE PLANT CELL V. 21 1860 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BOG A:398;
A:399;
Valid;
Valid;
none;
none;
Kd = 76.7 uM
292.369 C14 H28 O6 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H2K 2.1 Å EC: 3.1.1.- CRYSTAL STRUCTURE OF A LIGAND-BOUND FORM OF THE RICE CELL WALL DEGRADING ESTERASE LIPA FROM XANTHOMONAS ORYZAE XANTHOMONAS ORYZAE PV. ORYZAE CRYSTAL STRUCTURE XANTHOMONAS ORYZAE PV. ORYZAE ESTERASE CELL WALL DEGRADING ENZYME RICE VIRULENCE INNATE IMMUNE RESPONSES PATHOGENESIS GLYCOSIDE BINDING HYDROLASE
Ref.: A CELL WALL-DEGRADING ESTERASE OF XANTHOMONAS ORYZAE REQUIRES A UNIQUE SUBSTRATE RECOGNITION MODULE FOR PATHOGENESIS ON RICE PLANT CELL V. 21 1860 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3H2K Kd = 76.7 uM BOG C14 H28 O6 CCCCCCCCO[....
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 3H2K Kd = 76.7 uM BOG C14 H28 O6 CCCCCCCCO[....
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 3H2K Kd = 76.7 uM BOG C14 H28 O6 CCCCCCCCO[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BOG; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 BOG 1 1
2 HSJ 1 1
3 BNG 1 1
4 KGM 0.976744 1
5 B7G 0.976744 1
6 GLC HEX 0.909091 0.975
7 HEX GLC 0.909091 0.975
8 JZR 0.909091 0.975
9 BHG 0.909091 0.975
10 AFO 0.886364 0.904762
11 DEG 0.76087 0.9
12 LMT 0.719298 0.952381
13 UMQ 0.719298 0.952381
14 LMU 0.719298 0.952381
15 DMU 0.719298 0.952381
16 DR4 0.637931 0.904762
17 XNS 0.637931 0.904762
18 FK9 0.607143 0.904762
19 GLA GAL GLC NBU 0.548387 0.880952
20 BHE 0.545455 0.930233
21 BGB 0.542857 0.930233
22 BGL 0.526316 1
23 EBG 0.509091 0.785714
24 EBQ 0.509091 0.785714
25 6UZ 0.507463 0.795455
26 OPM MAN MAN 0.507246 0.928571
27 BHG FUC 0.492537 0.930233
28 FUC BHG 0.492537 0.930233
29 4YA 0.492537 0.930233
30 AOG FUC 0.485714 0.78
31 FEE 0.480519 0.754717
32 GLA GAL BGC 5VQ 0.47619 0.833333
33 GM3 0.473684 0.769231
34 MA4 0.465753 0.833333
35 AGH 0.461538 0.754717
36 PBS 0.461538 0.754717
37 0SH 0.461538 0.754717
38 DA8 0.458333 0.930233
39 10M 0.457143 0.888889
40 RGG 0.454545 0.731707
41 CM5 0.452055 0.833333
42 SOG 0.45 0.883721
43 MAN MMA 0.440678 0.744186
44 MMA 0.44 0.756098
45 AMG 0.44 0.756098
46 MBG 0.44 0.756098
47 GYP 0.44 0.756098
48 AIG FUC 0.43662 0.78
49 MAL EDO 0.435484 0.744186
50 03F 0.433735 0.740741
51 HTG 0.433333 0.883721
52 AD7 0.432432 0.769231
53 BGA 0.428571 0.727273
54 GAL SPH NER 0.428571 0.754717
55 BGC GLA 0.423729 0.738095
56 GLA BGC 0.423729 0.738095
57 MAN BMA 0.423729 0.738095
58 GAL GAL 0.423729 0.738095
59 LAK 0.423729 0.738095
60 MLB 0.423729 0.738095
61 BMA GLA 0.423729 0.738095
62 GLA BMA 0.423729 0.738095
63 GLA GLC 0.423729 0.738095
64 1O2 0.421687 0.909091
65 MK0 0.421053 0.784314
66 TRE 0.42 0.738095
67 GLA EGA 0.419355 0.785714
68 3TF 0.416667 0.909091
69 DGD 0.416667 0.888889
70 JLS 0.413793 0.740741
71 DLG FUC 0.410959 0.930233
72 GLC GLC GLC GLC BGC 0.409836 0.738095
73 GLC GLC GLC GLC GLC BGC 0.409836 0.738095
74 SER MAN 0.409836 0.625
75 MAN MAN MAN 0.409836 0.738095
76 GLC GLC GLC 0.409836 0.738095
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3H2K; Ligand: BOG; 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: 3h2k.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3H2K; Ligand: BOG; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 3h2k.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4P4M D3T 0.02145 0.40471 1.85185
2 4QEK GLC 0.00318 0.41978 2.65781
3 4LHM AZZ 0.03047 0.40307 4.03023
4 2GMM MAN MAN 0.03326 0.40213 4.53401
5 5LVP ATP 0.01819 0.40051 4.82315
6 3AQT RCO 0.01299 0.41686 4.89796
7 4ZU3 4SD 0.01923 0.4132 5.28634
8 4BQS K2Q 0.01891 0.40748 5.68182
9 2OCI TYC 0.01941 0.41256 8.66142
10 5V4R MGT 0.01364 0.41894 11.1111
11 5IXB LGA 0.004009 0.44699 14.8148
12 1A8S PPI 0.03409 0.40547 15.3846
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