Receptor
PDB id Resolution Class Description Source Keywords
2WT9 1.65 Å EC: 3.5.1.19 ACINETOBACTER BAUMANII NICOTINAMIDASE PYRAZINAMIDEASE ACINETOBACTER BAUMANNII HYDROLASE PYRAZINAMIDASE
Ref.: SPECIFICITY AND MECHANISM OF ACINETOBACTER BAUMANII NICOTINAMIDASE: IMPLICATIONS FOR ACTIVATION OF THE LINE TUBERCULOSIS DRUG PYRAZINAMIDE. ANGEW.CHEM.INT.ED.ENGL. V. 48 9176 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1213;
A:1215;
B:1213;
B:1214;
B:1215;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NIO A:1216;
B:1216;
Valid;
Valid;
none;
none;
submit data
123.109 C6 H5 N O2 c1cc(...
ZN A:1212;
B:1212;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WT9 1.65 Å EC: 3.5.1.19 ACINETOBACTER BAUMANII NICOTINAMIDASE PYRAZINAMIDEASE ACINETOBACTER BAUMANNII HYDROLASE PYRAZINAMIDASE
Ref.: SPECIFICITY AND MECHANISM OF ACINETOBACTER BAUMANII NICOTINAMIDASE: IMPLICATIONS FOR ACTIVATION OF THE LINE TUBERCULOSIS DRUG PYRAZINAMIDE. ANGEW.CHEM.INT.ED.ENGL. V. 48 9176 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WTA - VGL C5 H4 N2 O2 c1cnc(cn1)....
2 2WT9 - NIO C6 H5 N O2 c1cc(cnc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WTA - VGL C5 H4 N2 O2 c1cnc(cn1)....
2 2WT9 - NIO C6 H5 N O2 c1cc(cnc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WTA - VGL C5 H4 N2 O2 c1cnc(cn1)....
2 2WT9 - NIO C6 H5 N O2 c1cc(cnc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NIO; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 NIO 1 1
2 5F8 0.487805 0.789474
3 BEZ 0.433333 0.625
4 5HN 0.428571 0.695652
5 61O 0.418605 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WT9; Ligand: NIO; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 2wt9.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VVT DGL 0.00679 0.42328 1.2766
2 4UAL 3FV 0.01709 0.40817 2.12766
3 5E7V M7E 0.03383 0.40795 2.12766
4 2JFZ DGL 0.02846 0.43547 2.55319
5 2YK7 CSF 0.009591 0.42481 2.55319
6 1XPK HMG 0.001723 0.47653 2.97872
7 1XPM HMG 0.008385 0.4388 2.97872
8 1D6H COA 0.0359 0.41939 3.40426
9 5V2J UDP 0.03386 0.41006 3.40426
10 5V2J 7WV 0.03386 0.41006 3.40426
11 4MGB XDH 0.01989 0.40541 3.40426
12 3B1Q NOS 0.02269 0.40386 3.40426
13 3UUD EST 0.02034 0.40066 3.40426
14 1DQX BMP 0.03197 0.40064 3.40426
15 3RYC GDP 0.0131 0.42307 3.82979
16 3OLL EST 0.02194 0.40129 3.82979
17 2XZ9 PYR 0.01219 0.40042 3.82979
18 1GQG DCD 0.01334 0.4205 4.68085
19 2A3I C0R 0.01971 0.4102 4.68085
20 1NRL SRL 0.02622 0.40298 4.68085
21 1ZUW DGL 0.008145 0.41435 5.10638
22 4AQL TXC 0.02448 0.4015 5.10638
23 3PXP MYR 0.01078 0.42109 5.53191
24 2DWU DGL 0.005452 0.42295 5.95745
25 2E2R 2OH 0.0489 0.40418 5.95745
26 1KGI T4A 0.01614 0.41934 6.29921
27 3F7Z 34O 0.01874 0.40634 6.38298
28 1FA2 DOM 0.01232 0.40457 7.23404
29 2WYA HMG 0.003677 0.46143 7.65957
30 3GL0 HXX 0.01829 0.40061 7.65957
31 5EYP GDP 0.02362 0.41394 9.78723
32 3BMW GLC GLC G6D ACI GLC GLC GLC 0.03146 0.40069 11.0638
33 3T1A 5MA 0.01451 0.41381 11.4894
34 4WGF HX2 0.007323 0.41727 11.7073
35 1NF8 ISC 0.00002097 0.47849 12.0773
36 5L7G 6QE 0.02749 0.40449 12.766
37 1X1T NAD 0.02752 0.41662 13.8462
38 3R77 QLI 0.00001318 0.56182 23.445
39 3KFF ZBT 0.01067 0.40586 29.0123
40 3O94 NCA 0.0000000001447 0.75873 43.128
Pocket No.: 2; Query (leader) PDB : 2WT9; Ligand: NIO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2wt9.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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