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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 17 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 H17 N4 O3 c1c(c2c([n....
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 H17 N4 O3 c1c(c2c([n....
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 H17 N4 O3 c1c(c2c([n....
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 with APoc: 132
This union binding pocket(no: 1) in the query (biounit: 1g2o.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4QAR ADE 1.49254
2 2CUN 3PG 1.86567
3 4IMG NGF 1.86567
4 4C3Y FAD 1.86567
5 4C3Y ANB 1.86567
6 4OCJ NDG 1.86567
7 5I60 67W 1.86567
8 1NZY BCA 1.86567
9 1A8S PPI 1.86567
10 6FMC DUE 1.89873
11 6BYM HC3 1.97044
12 5AHO TLA 2.23881
13 4O48 ASP 2.23881
14 4PFW MAN MAN BMA BMA BMA BMA 2.23881
15 2C5S AMP 2.23881
16 5ZYN FAD 2.23881
17 5OC1 ANN 2.23881
18 2FN1 PYR 2.23881
19 1KDK DHT 2.25989
20 3AI3 SOE 2.28137
21 5HWK BEZ 2.5
22 4M3P HCS 2.61194
23 4FK7 P34 2.62009
24 5YSI NCA 2.63158
25 1MVQ MMA 2.9661
26 3P0F BAU 2.98507
27 5XOY LYS 2.98507
28 3C3D FO1 2.98507
29 3HLF SIM 2.98507
30 2WPB ZZI 2.98507
31 4BWL MN9 2.98507
32 5G6U TRP 3.06513
33 3KDM TES 3.11111
34 1Q8A HCS 3.35821
35 3BOF HCS 3.35821
36 4CE5 PDG 3.35821
37 5CX6 CDP 3.35821
38 4RF7 ARG 3.35821
39 5O0J GLC 3.35821
40 5AHS SIN 3.35821
41 1RRC ADP 3.35821
42 2WBP ZZU 3.35821
43 2WBP SIN 3.35821
44 5U3F 7TS 3.35821
45 1JE1 GMP 3.38983
46 1ZOS MTM 3.47826
47 2PHU MAN MAN 3.57143
48 1Q8V MAN MAN 3.57143
49 2GND MAN 3.57143
50 1ICV NIO 3.68664
51 3A16 PXO 3.73134
52 1O5Q PYR 3.73134
53 2E5V FAD 3.73134
54 5N0L ILE 3.77358
55 4TXJ THM 4.10448
56 3CL7 HYN 4.10448
57 2OQ2 A3P 4.21456
58 2C6Q NDP 4.2735
59 3ESS 18N 4.34783
60 4YJK URA 4.36508
61 3QPB URA 4.47761
62 3MAX LLX 4.47761
63 5NCB JZ3 4.47761
64 1VRP IOM 4.47761
65 4KRI SAH 4.47761
66 5XWV 8H6 4.47761
67 2F2G HMH 4.52489
68 2Q4X HMH 4.52489
69 1U1F 183 4.6875
70 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 4.85075
71 1CT9 AMP 4.85075
72 5N53 8NB 5.12821
73 3BJE URA 5.22388
74 1NVM NAD 5.22388
75 2H7C SIA 5.59701
76 1IYE PGU 5.59701
77 5ESO TDP 5.59701
78 5ESO ISC 5.59701
79 1GPM AMP 5.59701
80 2DT5 NAD 5.6872
81 6AYR BIG 5.88235
82 1XCL SAH 5.95745
83 3EUF BAU 5.97015
84 1UXG FUM 6.34328
85 1UXG NAD 6.34328
86 3VC1 GST 6.34328
87 3VC1 SAH 6.34328
88 1MV8 NAD 6.34328
89 4WKB TDI 6.55738
90 6AM8 TRP 6.71642
91 1GUZ NAD 6.71642
92 5W75 SUC 7.08955
93 3UZO GLU 7.08955
94 4WKC BIG 7.34694
95 4UUG PXG 7.46269
96 3EYA TDP 7.46269
97 3NRR D16 7.46269
98 4B2Z P5S 7.83582
99 1MFI FHC 7.89474
100 1UA4 GLC 8.20895
101 1UA4 BGC 8.20895
102 6BQC LOP 8.58209
103 5ECP JAA 8.58209
104 5ECP ATP 8.58209
105 3CH6 311 8.95522
106 3CH6 NAP 8.95522
107 4WZA ACP 8.95522
108 4WZA ADP 8.95522
109 3E1T FAD 8.95522
110 1IDA 0PO 9.09091
111 1YFS ALA 9.70149
112 4Q5M ROC 9.85222
113 1ODJ GMP 10.2128
114 5JJU AMP 10.4478
115 1GPE FAD 11.5672
116 3BL6 FMC 11.7391
117 3KVY URA 11.9403
118 5VLC HSO 11.9403
119 4TVD BGC 13.0597
120 2P3C 3TL 13.1313
121 3T3C 017 14.1414
122 3LGS ADE 15.7303
123 3LGS SAH 15.7303
124 4BMX ADE 15.9363
125 3QWI CUE 16.0448
126 4FFS BIG 16.318
127 2P3B 3TL 20.202
128 5F7J ADE 24.6269
129 2BOS GLA GAL GLC NBU 25
130 1K27 MTM 32.8358
131 2A8Y MTA 36.5672
132 4GLJ RHB 36.5672
Pocket No.: 2; Query (leader) PDB : 1G2O; Ligand: IMH; Similar sites found with APoc: 58
This union binding pocket(no: 2) in the query (biounit: 1g2o.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1M5W DXP 1.23457
2 4XMF HSM 1.63043
3 2ZXI FAD 1.86567
4 1RE8 BD2 2.23881
5 6ACS CIT 2.32558
6 3MVH WFE 2.61194
7 4Z87 5GP 2.61194
8 1F0X FAD 2.61194
9 5MW4 5JU 2.98507
10 1YIQ PQQ 2.98507
11 4XQC 13D 2.98507
12 4XQC NAD 2.98507
13 3Q9T FAY 2.98507
14 5IUW IAC 2.98507
15 3ZV6 4HB 3.35821
16 3ZV6 NAD 3.35821
17 1VKO NAD 3.35821
18 5OJI ISN 3.46154
19 5OJI NAP 3.46154
20 6F5Z SAH 3.4632
21 2GNM MAN 3.57143
22 1UKG MMA 3.57143
23 1Q8O MAN MMA 3.57143
24 6GPA GAL 3.73134
25 1RJW ETF 3.73134
26 1S7G NAD 3.95257
27 4L2I NAD 4.10448
28 4M52 M52 4.10448
29 3OJO NAD 4.10448
30 6C5F 7L9 4.2735
31 1ONI BEZ 4.34783
32 6ER9 FAD 4.47761
33 1T26 GBD 4.65839
34 1T26 NAI 4.65839
35 1CT9 GLN 4.85075
36 5AYV NAP 4.85075
37 4YMJ 4EJ 4.85075
38 4GKV NAD 5.22388
39 5L2R MLA 5.59701
40 1L1E SAH 5.59701
41 1MUU NAD 5.97015
42 6CZ7 MGD 6.34328
43 1TE2 PGA 6.63717
44 6CUZ FEV 6.71642
45 1RZM E4P 6.71642
46 3FSM 2NC 7.38916
47 4ZUL UN1 7.46269
48 2R5N RP5 7.46269
49 1KY8 NAP 7.83582
50 5M67 NAD 7.83582
51 3KA2 2NC 7.88177
52 5ODQ FAD 8.20895
53 5Y6Q MCN 8.20895
54 5GM1 SAH 8.95522
55 1USI PHE 14.1791
56 4M8X KGQ 17.1717
57 2FXD DR7 20.202
58 2QQC AG2 23.2143
Pocket No.: 3; Query (leader) PDB : 1G2O; Ligand: IMH; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 1g2o.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2VNO GAL GAL FUC 1.66667
2 4NW6 2NS 3.35821
3 4DDY DN6 3.42205
4 4B7X NAP 4.10448
5 5XWV NDP 4.47761
6 2X7J TPP 5.59701
7 2JAP J01 7.28745
8 4YHQ G10 18.1818
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