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Receptor
PDB id Resolution Class Description Source Keywords
2P4S 2.2 Å EC: 2.4.2.1 STRUCTURE OF PURINE NUCLEOSIDE PHOSPHORYLASE FROM ANOPHELES COMPLEX WITH DADME-IMMH ANOPHELES GAMBIAE PURINE NUCLEOSIDE PHOSPHORYLASE TRANSFERASE
Ref.: ANOPHELES GAMBIAE PURINE NUCLEOSIDE PHOSPHORYLASE: CATALYSIS, STRUCTURE, AND INHIBITION. BIOCHEMISTRY V. 46 12405 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DIH A:401;
B:403;
C:402;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 0.42 nM
265.288 C12 H17 N4 O3 c1c(c...
PO4 A:503;
A:504;
B:501;
C:502;
Invalid;
Invalid;
Invalid;
Invalid;
none;
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
2P4S 2.2 Å EC: 2.4.2.1 STRUCTURE OF PURINE NUCLEOSIDE PHOSPHORYLASE FROM ANOPHELES COMPLEX WITH DADME-IMMH ANOPHELES GAMBIAE PURINE NUCLEOSIDE PHOSPHORYLASE TRANSFERASE
Ref.: ANOPHELES GAMBIAE PURINE NUCLEOSIDE PHOSPHORYLASE: CATALYSIS, STRUCTURE, AND INHIBITION. BIOCHEMISTRY V. 46 12405 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2P4S Kd = 0.42 nM DIH C12 H17 N4 O3 c1c(c2c([n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2P4S Kd = 0.42 nM DIH C12 H17 N4 O3 c1c(c2c([n....
50% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ON6 Ki = 172 nM IMH C11 H14 N4 O4 c1c(c2c([n....
2 2A0Y Ki = 900 pM DIH C12 H17 N4 O3 c1c(c2c([n....
3 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
4 2A0X Ki = 950 pM DIH C12 H17 N4 O3 c1c(c2c([n....
5 3GB9 - A2F C5 H4 F N5 c1[nH]c2c(....
6 1RT9 - IMH C11 H14 N4 O4 c1c(c2c([n....
7 5UGF - IM5 C12 H17 N5 O3 c1c(c2c([n....
8 3BGS Ki = 380 pM DIH C12 H17 N4 O3 c1c(c2c([n....
9 1RSZ - DIH C12 H17 N4 O3 c1c(c2c([n....
10 2A0W Ki = 270 pM DIH C12 H17 N4 O3 c1c(c2c([n....
11 1B8O Ki = 23 pM IMH C11 H14 N4 O4 c1c(c2c([n....
12 1A9T - R1P C5 H11 O8 P C([C@@H]1[....
13 1VFN Ki = 2.5 uM HPA C5 H4 N4 O c1[nH]c2c(....
14 2QPL ic50 = 18.9 uM BTY C6 H7 N5 O Cc1cc2n(n1....
15 2AI1 ic50 = 300 nM P1G C12 H16 N5 O8 P c1nc2c(n1[....
16 1B8N Ki = 30 pM IMG C11 H15 N5 O4 c1c(c2c([n....
17 1A9S - NOS C10 H12 N4 O5 c1nc2c(n1[....
18 2AI3 ic50 = 5000 nM P2G C11 H14 N5 O8 P c1nc2c(n1[....
19 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
20 1A9P - 9DI C11 H13 N3 O5 c1c(c2c([n....
21 2AI2 ic50 = 30 nM P1D C13 H16 N3 O8 P c1c(c2c([n....
22 1V48 Ki = 16 nM HA1 C10 H14 F2 N5 O4 P c1nc2c(n1C....
23 1A9Q - HPA C5 H4 N4 O c1[nH]c2c(....
24 3FUC Kd = 190 pM 9D9 9DG n/a n/a
25 1A9R - HPA C5 H4 N4 O c1[nH]c2c(....
26 1LV8 Kd = 3.5 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
27 1FXU - GU7 C10 H16 N6 O3 c1nc2c(n1C....
28 5IFK - HPA C5 H4 N4 O c1[nH]c2c(....
29 5TBT - CTN C9 H13 N3 O5 C1=CN(C(=O....
30 5TBU - HPA C5 H4 N4 O c1[nH]c2c(....
31 5TBS - ADE C5 H5 N5 c1[nH]c2c(....
32 4EAR - IM5 C12 H17 N5 O3 c1c(c2c([n....
33 5ETJ Kd = 66 pM IM5 C12 H17 N5 O3 c1c(c2c([n....
34 4EB8 - IM5 C12 H17 N5 O3 c1c(c2c([n....
35 2P4S Kd = 0.42 nM DIH C12 H17 N4 O3 c1c(c2c([n....
36 3FB1 - R1P C5 H11 O8 P C([C@@H]1[....
37 3E9R - ADE C5 H5 N5 c1[nH]c2c(....
38 3E0Q - JFD C4 H4 Br N3 O2 C1(=C(NC(=....
39 3FNQ - HPA C5 H4 N4 O c1[nH]c2c(....
40 3FAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
41 3IEX - GMP C10 H13 N5 O5 c1nc2c(n1[....
42 3DJF ic50 = 0.8 uM BC3 C12 H11 N5 O c1cc(cnc1)....
43 3F8W - ADN C10 H13 N5 O4 c1nc(c2c(n....
44 1VMK - GUN C5 H5 N5 O c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DIH; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DIH 1 1
2 JMQ 0.506494 0.953846
3 SSI 0.402439 0.72
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P4S; Ligand: DIH; Similar sites found with APoc: 132
This union binding pocket(no: 1) in the query (biounit: 2p4s.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3FSM 2NC 0.985222
2 3FHR P4O 1.4881
3 5Z2L NDP 1.63265
4 3UZO GLU 1.67598
5 4B2Z P5S 1.87668
6 1GPM AMP 1.87668
7 5BNW 12V 1.87668
8 4GYW UDP 1.87668
9 4Q5M ROC 1.97044
10 5CEO 50D 2
11 5XOY LYS 2.14477
12 6DNT NAD 2.14477
13 1JXZ BCA 2.23048
14 1NZY BCA 2.23048
15 5G6U TRP 2.29885
16 5IUW IAC 2.41287
17 5IUW NAD 2.41287
18 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 2.68097
19 1Z45 NAD 2.68097
20 4UUG PXG 2.71084
21 5JJU AMP 2.94118
22 5U23 TQP 2.94906
23 4ZE0 VOR 2.94906
24 6BQ6 TER 3.02115
25 4ETZ C2E 3.0303
26 2ZCQ B65 3.07167
27 3MVH WFE 3.21637
28 6BQC LOP 3.21716
29 5W75 SUC 3.21716
30 4TVD BGC 3.21716
31 4KRI SAH 3.21716
32 3EFV NAD 3.21716
33 5GWT SIN 3.23741
34 4XMF HSM 3.26087
35 2BLE 5GP 3.26975
36 4O0L NDP 3.27273
37 2WBP ZZU 3.35196
38 2WBP SIN 3.35196
39 3P0F BAU 3.367
40 1KDK DHT 3.38983
41 5EOO CIT 3.39623
42 5K4W THR 3.42679
43 1FEC FAD 3.48525
44 3LN0 52B 3.48525
45 1JGT APC 3.48525
46 1D4D FAD 3.48525
47 1JGT CMA 3.48525
48 2ZYI STE 3.48525
49 6B2M COA 3.4965
50 5U3F 7TS 3.53261
51 2WSB NAD 3.54331
52 1J3I WRA 3.65854
53 1J3I NDP 3.65854
54 3LGS ADE 3.74532
55 3LGS SAH 3.74532
56 1ODJ GMP 3.82979
57 3KVY URA 3.8835
58 4FK7 P34 3.93013
59 5TQZ GLC 4
60 3BJE URA 4.01146
61 5V7I GLY 4.02145
62 5B48 TDN 4.02145
63 5E1M PRO PRO LYS ARG ILE ALA 4.14938
64 5E1M SAH 4.14938
65 1JE1 GMP 4.23729
66 5ZAI COA 4.2471
67 2D4V NAD 4.28954
68 1ONI BEZ 4.34783
69 4YJK URA 4.36508
70 1MFI FHC 4.38596
71 5JY4 ISC 4.55764
72 5JXZ ISJ 4.55764
73 5JXZ ISC 4.55764
74 3EUF BAU 4.57317
75 3ESS 18N 4.78261
76 4CE5 PDG 4.8048
77 6ACS CIT 5.03876
78 1GXS DKA 5.06329
79 2C5S AMP 5.08475
80 1ZOS MTM 5.21739
81 3UDZ ADP 5.36193
82 2XIQ MLC 5.36193
83 3HLF SIM 5.36193
84 4R84 CSF 5.63003
85 4R3U 3KK 5.63003
86 4R3U 3HC 5.63003
87 4WKB TDI 5.7377
88 6CZ7 MGD 5.89812
89 3BL6 FMC 6.08696
90 4WKC BIG 6.12245
91 3AYI FAD 6.16622
92 3AYI HCI 6.16622
93 5L2R MLA 6.16622
94 4ZAH T5K 6.16622
95 4C3Y FAD 6.16622
96 4FFS BIG 6.27615
97 1RJW ETF 6.78466
98 6C5F 7L9 6.83761
99 2P3C 3TL 7.07071
100 5O4J SAH 7.29927
101 5O4J 9KH 7.29927
102 3A16 PXO 7.5067
103 4WB6 ATP 7.71429
104 1U1F 183 7.8125
105 2O1C PPV 8
106 3EYA TDP 8.31099
107 5X8G S0N 8.31099
108 5M45 AMP 8.33333
109 4BMX ADE 8.36653
110 4TXJ THM 8.44595
111 2GNM MAN 8.73016
112 1IYE PGU 8.73786
113 4OCJ NDG 9.11528
114 5HSA FAS 9.11528
115 1KQF MGD 9.67742
116 1EP2 FMN 9.96785
117 4QAR ADE 11.4428
118 6BKA FMN 11.7962
119 5CLO NS8 11.8644
120 5ECP ATP 12.1076
121 5ECP JAA 12.1076
122 5ECP MET 12.1076
123 4J56 FAD 13.1579
124 3QPB URA 19.8582
125 5YSI NCA 23.0263
126 2A8Y MTA 23.3333
127 5F7J ADE 24.375
128 6AYR BIG 25.2101
129 6GMR F4K 25.7732
130 1K27 MTM 26.5018
131 4GLJ RHB 36.0269
132 1C3X 8IG 39.4737
Pocket No.: 2; Query (leader) PDB : 2P4S; Ligand: DIH; Similar sites found with APoc: 28
This union binding pocket(no: 2) in the query (biounit: 2p4s.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6CI9 NAP 1.5444
2 1U1I NAD 1.60858
3 2APC UDM 1.75439
4 4YHQ G10 2.0202
5 2E5V FAD 2.14477
6 1YFS ALA 2.41287
7 1NNU TCT 3.05677
8 1NNU NAD 3.05677
9 2YNE NHW 3.21716
10 2YNE YNE 3.21716
11 1H74 ILE 3.37838
12 4BQS ADP 3.40909
13 4BQS K2Q 3.40909
14 3KA2 2NC 3.44828
15 2JDR L20 3.50877
16 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 3.50877
17 6F5W KG1 3.79404
18 1YNH SUO 4.28954
19 4Q4K FMN 4.48179
20 1ZUI SKM 4.7619
21 5F4B FMN 4.9505
22 4NJS G08 5.05051
23 4PFW MAN MAN BMA BMA BMA BMA 5.89812
24 3WCA FPS 6.0274
25 2ART LPA AMP 6.10687
26 1RE8 BD2 7.71429
27 2OQ2 A3P 9.96169
28 5T2Z 017 10.101
Pocket No.: 3; Query (leader) PDB : 2P4S; Ligand: DIH; Similar sites found with APoc: 14
This union binding pocket(no: 3) in the query (biounit: 2p4s.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5DNC ASN 1.87668
2 3CL7 HYN 2.27273
3 2IVD FAD 2.41287
4 5N87 N66 3.51438
5 6C74 PC 3.6036
6 1DTD GLU 4.29043
7 1TLG GAL 5.6
8 6AYU F6P 5.89812
9 1IDA 0PO 6.06061
10 3NWQ 2NC 7.07071
11 2P3B 3TL 8.08081
12 4J7U YTZ 8.33333
13 4J7U NAP 8.33333
14 2V63 CAP 15
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