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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 with APoc: 76
This union binding pocket(no: 1) in the query (biounit: 2wt9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2VVT DGL 1.2766
2 4UAL 3FV 2.12766
3 5E7V M7E 2.12766
4 1EE0 CAA 2.12766
5 2JFZ DGL 2.55319
6 2JFZ 003 2.55319
7 2YK7 CSF 2.55319
8 6H3O FAD 2.55319
9 1UNB PN1 2.55319
10 1UNB AKG 2.55319
11 4EUO ABU 2.55319
12 1XPM HMG 2.97872
13 1XPK HMG 2.97872
14 5T63 ALA ALA ALA ALA 2.97872
15 2YAB AMP 2.97872
16 4PU5 ANP 2.97872
17 3BF1 PAU 3.21285
18 6GSZ BGC 3.40426
19 3H78 BE2 3.40426
20 4MG7 27H 3.40426
21 3UUA 0CZ 3.40426
22 5V2J 7WV 3.40426
23 5V2J UDP 3.40426
24 5AAV GW5 3.40426
25 4MGB XDH 3.40426
26 3B1Q NOS 3.40426
27 3UUD EST 3.40426
28 1DQX BMP 3.40426
29 4Q5M ROC 3.44828
30 5HWO HMG 3.82979
31 3RYC GDP 3.82979
32 2JFQ DGL 3.82979
33 4WBD ADP 3.82979
34 3OLL EST 3.82979
35 2XZ9 PYR 3.82979
36 2GZM DGL 4.25532
37 1GQG DCD 4.68085
38 2A3I C0R 4.68085
39 1NRL SRL 4.68085
40 1ZUW DGL 5.10638
41 4AQL TXC 5.10638
42 4CRL C1I 5.41872
43 3PXP MYR 5.53191
44 4AAX NGA 5.53191
45 5M77 7K2 7K3 5.53191
46 2E2R 2OH 5.95745
47 2DWU DGL 5.95745
48 1KGI T4A 6.29921
49 3F7Z 34O 6.38298
50 3D78 NBB 6.72269
51 5NTW 98N 6.80851
52 2JLD AG1 6.80851
53 5N0F 7K2 7.23404
54 2WYA HMG 7.65957
55 1Z2P I3S 7.65957
56 1Z2P ACP 7.65957
57 1JXZ BCA 7.65957
58 3GL0 HXX 7.65957
59 5EYP GDP 9.78723
60 4GVS F4M 11.0638
61 3BMW GLC GLC G6D ACI GLC GLC GLC 11.0638
62 3T1A 5MA 11.4894
63 4WGF HX2 11.7073
64 1NF8 ISC 12.0773
65 2Q7D ANP 12.3404
66 4WXG 2BO 12.766
67 5L7G 6QE 12.766
68 1RM6 FAD 13.0435
69 1X1T NAD 13.8462
70 6CD1 PLS 15.3191
71 1DZK PRZ 19.1083
72 3R77 QLI 23.445
73 3KFF XBT 29.0123
74 3KFF ZBT 29.0123
75 6AZQ C5J 34.8936
76 3O94 NCA 43.128
Pocket No.: 2; Query (leader) PDB : 2WT9; Ligand: NIO; Similar sites found with APoc: 14
This union binding pocket(no: 2) in the query (biounit: 2wt9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2PTR 2SA 2.97872
2 3MAX LLX 2.97872
3 4MGD 27N 3.40426
4 3ORF NAD 3.40426
5 5SVV FMN 4.37956
6 4P53 NAI 4.68085
7 1A99 PUT 4.68085
8 1XAJ NAD 5.53191
9 1XAJ CRB 5.53191
10 2OQ2 A3P 5.53191
11 5YJF SAH 5.53191
12 3KN5 ANP 6.80851
13 4HIA FMN 6.81818
14 4CYD CMP 42.8571
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