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Receptor
PDB id Resolution Class Description Source Keywords
4UME 2.09 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF 3-DEOXY-D-MANNO-OCTULOSONATE 8- PHOSPHATE PHOSPHATASE FROM MORAXELLA CATARRHALIS IN C OMPLEX WITH MAGNESIUM ION AND KDO MOLECULE MORAXELLA CATARRHALIS BC8 HYDROLASE HAD SUPERFAMILY
Ref.: LIGAND-BOUND STRUCTURES OF 3-DEOXY-D-MANNO-OCTULOSO 8-PHOSPHATE PHOSPHATASE FROM MORAXELLA CATARRHALIS WATER CHANNEL CONNECTING TO THE ACTIVE SITE FOR THE STEP OF CATALYSIS ACTA CRYSTALLOGR.,SECT.D V. 71 239 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1175;
A:1178;
A:1177;
A:1176;
Part of Protein;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
KDO A:1174;
Valid;
none;
submit data
238.192 C8 H14 O8 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UME 2.09 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF 3-DEOXY-D-MANNO-OCTULOSONATE 8- PHOSPHATE PHOSPHATASE FROM MORAXELLA CATARRHALIS IN C OMPLEX WITH MAGNESIUM ION AND KDO MOLECULE MORAXELLA CATARRHALIS BC8 HYDROLASE HAD SUPERFAMILY
Ref.: LIGAND-BOUND STRUCTURES OF 3-DEOXY-D-MANNO-OCTULOSO 8-PHOSPHATE PHOSPHATASE FROM MORAXELLA CATARRHALIS WATER CHANNEL CONNECTING TO THE ACTIVE SITE FOR THE STEP OF CATALYSIS ACTA CRYSTALLOGR.,SECT.D V. 71 239 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4UMD - CIT C6 H8 O7 C(C(=O)O)C....
2 4UME - KDO C8 H14 O8 C1[C@H]([C....
3 4UMF - KDO C8 H14 O8 C1[C@H]([C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4UMD - CIT C6 H8 O7 C(C(=O)O)C....
2 4UME - KDO C8 H14 O8 C1[C@H]([C....
3 4UMF - KDO C8 H14 O8 C1[C@H]([C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4UMD - CIT C6 H8 O7 C(C(=O)O)C....
2 4UME - KDO C8 H14 O8 C1[C@H]([C....
3 4UMF - KDO C8 H14 O8 C1[C@H]([C....
4 3I6B - KDO C8 H14 O8 C1[C@H]([C....
5 4HGP - KDO C8 H14 O8 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KDO; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 KDO 1 1
2 KDN 0.64 0.96875
3 KDM 0.64 0.96875
4 KDE 0.467742 0.864865
5 SLB 0.435484 0.704545
6 SIA 0.435484 0.704545
7 KDF 0.428571 0.833333
8 KDO KDO KDO 0.422535 0.8
9 NGC 0.421875 0.688889
10 NGE 0.421875 0.688889
11 18D 0.409091 0.673913
12 42D 0.409091 0.645833
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UME; Ligand: KDO; Similar sites found with APoc: 45
This union binding pocket(no: 1) in the query (biounit: 4ume.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 3L8G GMB None
2 1SC3 MLI 2.24719
3 5N53 8NB 3.10881
4 4BG4 ARG 3.10881
5 3W5N RAM 3.62694
6 5AHO TLA 3.62694
7 2BHW NEX 3.62694
8 3EF0 ALF 4.14508
9 3EGI ADP 4.14508
10 2AJH MET 4.14508
11 2JAR UMP 4.66321
12 4L6C 0BT 4.66321
13 2B82 ADN 4.66321
14 4CU1 H4B 4.66321
15 1TE2 PGA 5.18135
16 6CB2 OLC 5.18135
17 2IZ1 ATR 5.69948
18 5M37 9SZ 5.69948
19 1L5Y BEF 5.80645
20 4XCP PLM 5.88235
21 3OCZ SRA 6.21762
22 4FE3 U5P 6.21762
23 1YNS HPO 6.21762
24 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.21762
25 2YN4 39J 6.77966
26 4JCA CIT 7.18563
27 2CDU ADP 8.62832
28 2P69 PLP 8.80829
29 2Z48 A2G 11.399
30 2Z49 AMG 11.399
31 2Z48 NGA 11.399
32 1E4I NFG 11.9171
33 1GQ2 OXL 11.9171
34 1ZGS XMM 12.4352
35 3AI3 SOE 14.5078
36 5XK9 DMA 16.5803
37 5DX9 T6P 18.1347
38 1Z5U CMP 19.171
39 1RQL VSO 19.6891
40 2BOS GLA GAL GLC NBU 20.5882
41 2BOS GLA GAL GLC 20.5882
42 1L7N ALF 22.2798
43 1L7N AF3 22.2798
44 1L7P SEP 22.2798
45 1QH9 LAC 30.0518
Pocket No.: 2; Query (leader) PDB : 4UME; Ligand: KDO; 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: 4ume.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4UME; Ligand: KDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ume.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4UME; Ligand: KDO; 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: 4ume.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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