Receptor
PDB id Resolution Class Description Source Keywords
3HSS 1.9 Å EC: 1.11.1.- A HIGHER RESOLUTION STRUCTURE OF RV0554 FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH MALONIC ACID MYCOBACTERIUM TUBERCULOSIS ALPHA BETA HYDROLASE OXIDOREDUCTASE PEROXIDASE HYDROLASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF RV0554 FROM MYCOBACTERIUM TUBERCULOSIS: TESTING A PUTATIVE ROLE MENAQUINONE BIOSYNTHESIS. ACTA CRYSTALLOGR.,SECT.D V. 66 909 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:269;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
EDO A:264;
A:265;
A:266;
A:267;
A:270;
B:263;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MLA A:5188;
B:265;
B:5188;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
104.061 C3 H4 O4 C(C(=...
NA A:268;
B:264;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
TRS A:263;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HSS 1.9 Å EC: 1.11.1.- A HIGHER RESOLUTION STRUCTURE OF RV0554 FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH MALONIC ACID MYCOBACTERIUM TUBERCULOSIS ALPHA BETA HYDROLASE OXIDOREDUCTASE PEROXIDASE HYDROLASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF RV0554 FROM MYCOBACTERIUM TUBERCULOSIS: TESTING A PUTATIVE ROLE MENAQUINONE BIOSYNTHESIS. ACTA CRYSTALLOGR.,SECT.D V. 66 909 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HSS - MLA C3 H4 O4 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HSS - MLA C3 H4 O4 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HSS - MLA C3 H4 O4 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 MLA 1 1
2 AAE 0.6 0.631579
3 98J 0.428571 0.608696
4 0L1 0.411765 0.619048
5 GUA 0.411765 0.65
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HSS; Ligand: MLA; 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: 3hss.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3HSS; Ligand: MLA; Similar sites found: 37
This union binding pocket(no: 2) in the query (biounit: 3hss.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CKM AA7 0.03597 0.42138 1.36519
2 5CXX FER 0.0000007806 0.43817 2.18182
3 2YAJ 4HP 0.0127 0.40886 2.32558
4 5AOA PPI 0.00005249 0.4849 2.44755
5 4CZG ADP 0.01578 0.40572 2.73038
6 4CZG QH3 0.01639 0.40572 2.73038
7 1UWC FER 0.00767 0.4234 3.06513
8 3TLC 7MD 0.006204 0.41439 3.41297
9 3WV1 WHH 0.01003 0.40824 4.09357
10 1ZFJ IMP 0.02139 0.41292 4.09556
11 4MYD 164 0.001511 0.48715 4.36508
12 1ZAP A70 0.003592 0.44685 4.43686
13 2D81 RB3 0.008957 0.40471 4.43686
14 2JG1 TA6 0.009909 0.41586 4.77816
15 1O97 AMP 0.04074 0.40498 4.92424
16 3KRO IPE 0.0188 0.40794 5.10949
17 3KRO DST 0.0188 0.40794 5.10949
18 5KY3 GFB 0.01048 0.4179 5.11945
19 1A4R GDP 0.03756 0.40445 5.2356
20 4FBL SPD 0.002487 0.45948 5.33808
21 4LS7 1X9 0.002001 0.42944 5.86854
22 5EYP GTP 0.03251 0.405 5.91716
23 5JIB OIA 0.0003385 0.44703 6.14334
24 1JT2 FER 0.0003093 0.46073 6.71642
25 4GLW 0XT 0.00451 0.41646 6.82594
26 2HU5 GLY PHE 0.00009103 0.47099 8.19113
27 2WKW W22 0.0002997 0.50342 8.84146
28 1XRO LEU 0.0008349 0.47698 9.21502
29 3KIF GDL 0.03088 0.40336 10.3774
30 1Y7I SAL 0.000007628 0.59146 15.6716
31 1WM1 PTB 0.0006266 0.47321 15.6997
32 4G9E C4L 0.00001061 0.58524 16.4875
33 2OCI TYC 0.000005616 0.45952 16.5354
34 4OI4 ATP 0.01415 0.40535 29.5652
35 2RHW C0E 0.001118 0.46526 37.4558
36 1A8S PPI 0.00001133 0.47974 37.884
37 1A8U BEZ 0.00002702 0.45109 42.5993
Pocket No.: 3; Query (leader) PDB : 3HSS; Ligand: MLA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3hss.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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