Receptor
PDB id Resolution Class Description Source Keywords
1G2O 1.75 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF PURINE NUCLEOSIDE PHOSPHORYLASE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH A TRANSITION- S TATE INHIBITOR MYCOBACTERIUM TUBERCULOSIS TRIMER TRANSITION-STATE COMPLEX TRANSFERASE
Ref.: STRUCTURES OF PURINE NUCLEOSIDE PHOSPHORYLASE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEXES WITH IMMUCILLIN-H AND ITS PIECES. BIOCHEMISTRY V. 40 8204 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IMH A:351;
B:352;
C:353;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 28 pM
266.253 C11 H14 N4 O4 c1c(c...
PO4 A:301;
B:302;
C:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G2O 1.75 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF PURINE NUCLEOSIDE PHOSPHORYLASE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH A TRANSITION- S TATE INHIBITOR MYCOBACTERIUM TUBERCULOSIS TRIMER TRANSITION-STATE COMPLEX TRANSFERASE
Ref.: STRUCTURES OF PURINE NUCLEOSIDE PHOSPHORYLASE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEXES WITH IMMUCILLIN-H AND ITS PIECES. BIOCHEMISTRY V. 40 8204 2001
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1I80 Kd = 0.39 uM 9HX C6 H5 N3 O c1c[nH]c2c....
2 3IOM - GNG C10 H13 N5 O4 c1nc2c(n1[....
3 1G2O Ki = 28 pM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1N3I Kd = 1.3 nM DIH C12 H19 N4 O3 C1[C@@H]([....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1I80 Kd = 0.39 uM 9HX C6 H5 N3 O c1c[nH]c2c....
2 3IOM - GNG C10 H13 N5 O4 c1nc2c(n1[....
3 1G2O Ki = 28 pM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1N3I Kd = 1.3 nM DIH C12 H19 N4 O3 C1[C@@H]([....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1I80 Kd = 0.39 uM 9HX C6 H5 N3 O c1c[nH]c2c....
2 3IOM - GNG C10 H13 N5 O4 c1nc2c(n1[....
3 1G2O Ki = 28 pM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1N3I Kd = 1.3 nM DIH C12 H19 N4 O3 C1[C@@H]([....
5 1C3X - 8IG C5 H4 I N5 O c12c([nH]c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IMH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 IMH 1 1
2 UA2 0.645161 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G2O; Ligand: IMH; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 1g2o.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QAR ADE 0.00000454 0.53555 1.49254
2 4CMF PXG 0.007524 0.41277 1.86567
3 5BWX 4W4 0.02032 0.41137 1.86567
4 4C3Y FAD 0.02592 0.40704 1.86567
5 4C3Y ANB 0.03134 0.40704 1.86567
6 4OCJ NDG 0.02284 0.40505 1.86567
7 1NZY BCA 0.01722 0.4018 1.86567
8 4PFW MAN MAN BMA BMA BMA BMA 0.01548 0.41114 2.23881
9 3P0F BAU 0.00243 0.42359 2.98507
10 3HLF SIM 0.00898 0.40419 2.98507
11 4CE5 PDG 0.008834 0.4126 3.35821
12 5U3F 7TS 0.01158 0.40091 3.35821
13 1JE1 GMP 0.0001983 0.50033 3.38983
14 1ZOS MTM 0.000003705 0.54833 3.47826
15 2E5V FAD 0.03009 0.40553 3.73134
16 4TXJ THM 0.001038 0.46194 4.10448
17 2C6Q NDP 0.03593 0.40086 4.2735
18 4YJK URA 0.0001745 0.40805 4.36508
19 3QPB URA 0.00005132 0.42919 4.47761
20 3MAX LLX 0.008339 0.41227 4.47761
21 4KRI SAH 0.009425 0.40324 4.47761
22 1U1F 183 0.007185 0.43722 4.6875
23 5N53 8NB 0.01286 0.41326 5.12821
24 3BJE URA 0.00001406 0.45122 5.22388
25 1NVM NAD 0.02371 0.40113 5.22388
26 5ESO ISC 0.02197 0.40381 5.59701
27 5ESO TDP 0.02197 0.40381 5.59701
28 2DT5 NAD 0.01918 0.40086 5.6872
29 1XCL SAH 0.01752 0.40633 5.95745
30 3EUF BAU 0.001225 0.43063 5.97015
31 3VC1 GST 0.01796 0.414 6.34328
32 3VC1 SAH 0.01796 0.414 6.34328
33 1MV8 NAD 0.01686 0.40091 6.34328
34 4WKB TDI 0.0000076 0.54544 6.55738
35 4UUG PXG 0.006718 0.41661 7.46269
36 3EYA TDP 0.01261 0.40542 7.46269
37 3NRR D16 0.03458 0.40489 7.46269
38 4B2Z P5S 0.01784 0.41128 7.83582
39 5ECP JAA 0.02821 0.40435 8.58209
40 5ECP ATP 0.03108 0.40399 8.58209
41 3CH6 NAP 0.04566 0.40743 8.95522
42 3CH6 311 0.04566 0.40743 8.95522
43 3E1T FAD 0.03286 0.40362 8.95522
44 1IDA 0PO 0.0166 0.41075 9.09091
45 4Q5M ROC 0.0143 0.40937 9.85222
46 1ODJ GMP 0.00003748 0.49598 10.2128
47 1GPE FAD 0.0247 0.41144 11.5672
48 3BL6 FMC 0.000004778 0.54928 11.7391
49 3KVY URA 0.0001591 0.42859 11.9403
50 2P3C 3TL 0.0238 0.40518 13.1313
51 3T3C 017 0.008606 0.41596 14.1414
52 3LGS ADE 0.0000203 0.5211 15.7303
53 3LGS SAH 0.0000203 0.5211 15.7303
54 4BMX ADE 0.000006577 0.54305 15.9363
55 3QWI CUE 0.03689 0.40029 16.0448
56 4FFS BIG 0.007174 0.44147 16.318
57 2P3B 3TL 0.02181 0.40703 20.202
58 5F7J ADE 0.000000006457 0.68145 24.6269
59 1K27 MTM 0.00000002218 0.65727 32.8358
60 2A8Y MTA 0.000000001226 0.714 36.5672
61 4GLJ RHB 0.00001071 0.53617 36.5672
Pocket No.: 2; Query (leader) PDB : 1G2O; Ligand: IMH; 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: 1g2o.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1G2O; Ligand: IMH; 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: 1g2o.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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