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Receptor
PDB id Resolution Class Description Source Keywords
3E81 1.63 Å EC: 2.-.-.- STRUCTURE-FUNCTION ANALYSIS OF 2-KETO-3-DEOXY-D-GLYCERO-D-GA NONONATE-9-PHOSPHATE (KDN) PHOSPHATASE DEFINES A NEW CLAD WT YPE C0 HAD SUBFAMILY BACTEROIDES THETAIOTAOMICRON 2-KETO-3-DEOXYNONONIC ACID 9-PHOSPHATE PHOSPHOHYDROLASE NUCLEOTIDYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF 2-KETO-3-DEOXY-D-GLYCERO-D-GALACTONONONATE-9-PHOSPH PHOSPHATASE DEFINES SPECIFICITY ELEMENTS IN TYPE C0 HALOALKANOATE DEHALOGENASE FAMILY MEMBERS. J.BIOL.CHEM. V. 284 1224 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:167;
A:168;
A:169;
B:168;
C:167;
C:168;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MG A:165;
B:165;
C:165;
D:165;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PEG A:166;
B:166;
B:167;
C:166;
D:166;
D:167;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
SLB A:171;
B:171;
C:171;
D:170;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
VN4 A:170;
B:170;
C:169;
D:169;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
98.94 O3 V [O-][...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E81 1.63 Å EC: 2.-.-.- STRUCTURE-FUNCTION ANALYSIS OF 2-KETO-3-DEOXY-D-GLYCERO-D-GA NONONATE-9-PHOSPHATE (KDN) PHOSPHATASE DEFINES A NEW CLAD WT YPE C0 HAD SUBFAMILY BACTEROIDES THETAIOTAOMICRON 2-KETO-3-DEOXYNONONIC ACID 9-PHOSPHATE PHOSPHOHYDROLASE NUCLEOTIDYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF 2-KETO-3-DEOXY-D-GLYCERO-D-GALACTONONONATE-9-PHOSPH PHOSPHATASE DEFINES SPECIFICITY ELEMENTS IN TYPE C0 HALOALKANOATE DEHALOGENASE FAMILY MEMBERS. J.BIOL.CHEM. V. 284 1224 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 3E81 - SLB C11 H19 N O9 CC(=O)N[C@....
2 4HGO - KDN C9 H16 O9 C1[C@@H]([....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 3E81 - SLB C11 H19 N O9 CC(=O)N[C@....
2 4HGO - KDN C9 H16 O9 C1[C@@H]([....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 3E81 - SLB C11 H19 N O9 CC(=O)N[C@....
2 4HGO - KDN C9 H16 O9 C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SLB; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA 1 1
2 SLB 1 1
3 18D 0.758621 0.955556
4 42D 0.758621 0.875
5 NGC 0.754386 0.933333
6 NGE 0.754386 0.933333
7 MNA 0.629032 0.895833
8 79J 0.615385 0.934783
9 CNP 0.58209 0.875
10 KDN 0.568965 0.72093
11 KDM 0.568965 0.72093
12 SIA SIA 0.565789 0.826923
13 SLB SIA 0.565789 0.826923
14 SIA SIA SIA SIA SIA SIA SIA 0.558442 0.826923
15 SLB SIA SIA 0.558442 0.826923
16 FSI 0.515152 0.895833
17 6KL 0.5 0.807692
18 SFJ 0.5 0.875
19 MN0 0.485714 0.895833
20 EQP 0.470588 0.788462
21 AXP 0.470588 0.788462
22 GAL SIA 0.463415 0.86
23 SID 0.459459 0.82
24 SIA SIA SIA 0.453488 0.826923
25 MUS 0.449438 0.796296
26 NXD 0.447368 0.792453
27 SIA WIA 0.447059 0.767857
28 SIA 2FG 0.447059 0.796296
29 SLT 0.44086 0.877551
30 KDO 0.435484 0.704545
31 SIA GAL 0.435294 0.86
32 SIA NAG 0.430233 0.781818
33 4U0 0.427083 0.86
34 4U2 0.425532 0.843137
35 BND 0.416667 0.807692
36 SKD 0.414286 0.875
37 SIA SIA GAL 0.410526 0.811321
38 4U1 0.408163 0.826923
39 E3M 0.402778 0.606061
40 SIA GAL GLC 0.402062 0.86
41 BGC SIA GAL 0.402062 0.86
42 GAL BGC SIA 0.402062 0.86
43 BGC GAL SIA 0.402062 0.86
44 SIA GAL BGC 0.402062 0.86
45 GLA GLC SIA 0.402062 0.86
46 4AM 0.4 0.833333
47 DAN 0.4 0.911111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E81; Ligand: SLB; Similar sites found with APoc: 36
This union binding pocket(no: 1) in the query (biounit: 3e81.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6AYI C3G None
2 1N1D C2G 3.10078
3 2CJF RP4 3.18471
4 4CDN FO1 3.65854
5 4CDN FAD 3.65854
6 3TKA SAM 3.65854
7 4IF4 BEF 4.26829
8 6C9B EGV 4.26829
9 5DX9 T6P 4.87805
10 3PQB VGP 4.87805
11 1L5Y BEF 5.16129
12 5KGS 6SR 5.4878
13 3UMV FAD 5.4878
14 5FBN 5WF 5.4878
15 1Z5U CMP 6.09756
16 2B82 ADN 6.09756
17 1DQS NAD 7.31707
18 2UXI G50 7.31707
19 1DNP FAD 7.31707
20 1QNF FAD 8.53659
21 3BGD PM6 8.53659
22 2RBK VN4 9.7561
23 1TE2 PGA 10.9756
24 4ZEV M6P 11.5854
25 2V2V V12 11.5854
26 3IHG FAD 14.0244
27 1NP7 FAD 14.0244
28 1G8K MGD 15.0376
29 5GWT SIN 15.8537
30 3CV9 VDX 20.122
31 3QXG TLA 22.561
32 1L7N AF3 31.0976
33 1L7N ALF 31.0976
34 1L7P SEP 31.0976
35 1Z4O GL1 33.5366
36 4HGP KDO 48.7805
Pocket No.: 2; Query (leader) PDB : 3E81; Ligand: SLB; 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: 3e81.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3E81; Ligand: SLB; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 3e81.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3CLH NAD 4.26829
2 6D6L FY4 8.53659
3 2J07 FAD 10.3659
4 2J07 HDF 10.3659
5 3EKK GS2 21.3415
6 3A1C ACP 23.1707
Pocket No.: 4; Query (leader) PDB : 3E81; Ligand: SLB; 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: 3e81.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3E81; Ligand: SLB; Similar sites found with APoc: 7
This union binding pocket(no: 5) in the query (biounit: 3e81.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1GA8 DEL 3.04878
2 5XVG 8FX 5.4878
3 5DJH AMP 5.4878
4 1RQL VSO 10.9756
5 5ERG SAM 10.9756
6 5Z84 PSC 18.3486
7 5DJU FMN 29.5082
Pocket No.: 6; Query (leader) PDB : 3E81; Ligand: SLB; 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: 3e81.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3E81; Ligand: SLB; Similar sites found with APoc: 4
This union binding pocket(no: 7) in the query (biounit: 3e81.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3VC3 C6P 6.09756
2 1DEK DGP 6.70732
3 4EKQ NPO 6.70732
4 6AM8 PLT 11.5854
Pocket No.: 8; Query (leader) PDB : 3E81; Ligand: SLB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3e81.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3E81; Ligand: SLB; Similar sites found with APoc: 3
This union binding pocket(no: 9) in the query (biounit: 3e81.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6AYH C3G None
2 3EF0 ALF 6.09756
3 3VP6 HLD 15.8537
Pocket No.: 10; Query (leader) PDB : 3E81; Ligand: SLB; Similar sites found with APoc: 2
This union binding pocket(no: 10) in the query (biounit: 3e81.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5EFW FMN 6.2069
2 4WAS COO 11.5854
Pocket No.: 11; Query (leader) PDB : 3E81; Ligand: SLB; Similar sites found with APoc: 2
This union binding pocket(no: 11) in the query (biounit: 3e81.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2FKA BEF 6.97674
2 5ZCO PSC 18.3486
Pocket No.: 12; Query (leader) PDB : 3E81; Ligand: SLB; Similar sites found with APoc: 2
This union binding pocket(no: 12) in the query (biounit: 3e81.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1YIQ PQQ 5.4878
2 2DYR PSC 18.3486
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