Receptor
PDB id Resolution Class Description Source Keywords
4dae 2.35 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF THE HEXAMERIC PURINE NUCLEOSIDE PHOSPHO FROM BACILLUS SUBTILIS IN COMPLEX WITH 6-CHLOROGUANOSINE BACILLUS SUBTILIS PHOSPHORYLASE/HYDROLASE-LIKE TRANSFERASE
Ref.: INSIGHTS INTO PHOSPHATE COOPERATIVITY AND INFLUENCE SUBSTRATE MODIFICATIONS ON BINDING AND CATALYSIS OF HEXAMERIC PURINE NUCLEOSIDE PHOSPHORYLASES. PLOS ONE V. 7 44282 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6CR A:301;
 Valid;
 none;
 submit data
301.686 C10 H12 Cl N5 O4 c1nc2...
ACT A:303;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
CL A:302;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
GOL A:304;
A:305;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DA6 1.7 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF THE HEXAMERIC PURINE NUCLEOSIDE PHOSPHO FROM BACILLUS SUBTILIS IN COMPLEX WITH GANCICLOVIR BACILLUS SUBTILIS PHOSPHORYLASE/HYDROLASE-LIKE TRANSFERASE
Ref.: INSIGHTS INTO PHOSPHATE COOPERATIVITY AND INFLUENCE SUBSTRATE MODIFICATIONS ON BINDING AND CATALYSIS OF HEXAMERIC PURINE NUCLEOSIDE PHOSPHORYLASES. PLOS ONE V. 7 44282 2012
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
2 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
3 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
4 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
5 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
7 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
70% Homology Family (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1Z35 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
2 1Z34 ic50 = 0.42 mM 2FD C10 H12 F N5 O3 c1nc2c(nc(....
3 1Z38 - NOS C10 H12 N4 O5 c1nc2c(n1[....
4 1PR1 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
5 1OUM - TAL C12 H16 N4 O4 Cc1c2c(ncn....
6 1PR2 - MDR C11 H14 N4 O3 Cc1c2c(ncn....
7 1PR5 Ki = 120 uM TBN C11 H14 N4 O4 c1cn(c2c1c....
8 1PKE - 2FD C10 H12 F N5 O3 c1nc2c(nc(....
9 1PR6 - XYA C10 H13 N5 O4 c1nc(c2c(n....
10 1PR0 - NOS C10 H12 N4 O5 c1nc2c(n1[....
11 1PK9 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
12 1OV6 - DBM C12 H16 N4 O4 Cc1c2c(ncn....
13 1PR4 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
14 1PK7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
15 1OVG - MDR C11 H14 N4 O3 Cc1c2c(ncn....
16 1OU4 - 6MP C6 H6 N4 Cc1c2c(nc[....
17 1OTY - 6MP C6 H6 N4 Cc1c2c(nc[....
18 3UT6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
19 1PW7 - RAB C10 H13 N5 O4 c1nc(c2c(n....
20 1K9S - FM2 C11 H16 N5 O4 C[n+]1cnc2....
21 1A69 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
22 1VHW - ADN C10 H13 N5 O4 c1nc(c2c(n....
23 5MX4 - HPA C5 H4 N4 O c1[nH]c2c(....
24 5MX6 - HPA C5 H4 N4 O c1[nH]c2c(....
25 5MX8 - HPA C5 H4 N4 O c1[nH]c2c(....
26 6F4X Kd = 10.7 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
27 6F4W Kd = 2.95 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
28 2AC7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
29 3UAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
30 3UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
31 3UAX - NOS C10 H12 N4 O5 c1nc2c(n1[....
32 3UAW - ADN C10 H13 N5 O4 c1nc(c2c(n....
33 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
34 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
35 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
36 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
37 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
38 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
39 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1Z35 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
2 1Z34 ic50 = 0.42 mM 2FD C10 H12 F N5 O3 c1nc2c(nc(....
3 1Z38 - NOS C10 H12 N4 O5 c1nc2c(n1[....
4 1PR1 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
5 1OUM - TAL C12 H16 N4 O4 Cc1c2c(ncn....
6 1PR2 - MDR C11 H14 N4 O3 Cc1c2c(ncn....
7 1PR5 Ki = 120 uM TBN C11 H14 N4 O4 c1cn(c2c1c....
8 1PKE - 2FD C10 H12 F N5 O3 c1nc2c(nc(....
9 1PR6 - XYA C10 H13 N5 O4 c1nc(c2c(n....
10 1PR0 - NOS C10 H12 N4 O5 c1nc2c(n1[....
11 1PK9 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
12 1OV6 - DBM C12 H16 N4 O4 Cc1c2c(ncn....
13 1PR4 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
14 1PK7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
15 1OVG - MDR C11 H14 N4 O3 Cc1c2c(ncn....
16 1OU4 - 6MP C6 H6 N4 Cc1c2c(nc[....
17 1OTY - 6MP C6 H6 N4 Cc1c2c(nc[....
18 3UT6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
19 1PW7 - RAB C10 H13 N5 O4 c1nc(c2c(n....
20 1K9S - FM2 C11 H16 N5 O4 C[n+]1cnc2....
21 1A69 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
22 1VHW - ADN C10 H13 N5 O4 c1nc(c2c(n....
23 5MX4 - HPA C5 H4 N4 O c1[nH]c2c(....
24 5MX6 - HPA C5 H4 N4 O c1[nH]c2c(....
25 5MX8 - HPA C5 H4 N4 O c1[nH]c2c(....
26 6F4X Kd = 10.7 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
27 6F4W Kd = 2.95 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
28 1JDT - MTA C11 H15 N5 O3 S CSC[C@@H]1....
29 1JE1 - GMP C10 H13 N5 O5 c1nc2c(n1[....
30 1JDZ - FMB C10 H12 N4 O5 C1=Nc2c(n[....
31 2AC7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
32 3UAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
33 3UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
34 3UAX - NOS C10 H12 N4 O5 c1nc2c(n1[....
35 3UAW - ADN C10 H13 N5 O4 c1nc(c2c(n....
36 1ODI Kd = 62 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
37 1ODJ Kd = 80 uM GMP C10 H13 N5 O5 c1nc2c(n1[....
38 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
39 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
40 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
41 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
42 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
43 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
44 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
45 3U40 - ADN C10 H13 N5 O4 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6CR; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 6CR 1 1
2 2FA 0.552239 0.955882
3 RAB 0.515152 0.910448
4 ADN 0.515152 0.910448
5 XYA 0.515152 0.910448
6 IVH 0.493671 0.794872
7 1DA 0.485714 0.910448
8 6MD 0.464789 0.869565
9 26A 0.464789 0.819444
10 71V 0.4625 0.775
11 AD3 0.458333 0.910448
12 MTP 0.450704 0.783784
13 MZR 0.441176 0.785714
14 5CD 0.430556 0.895522
15 5N5 0.416667 0.882353
16 EO7 0.414634 0.752941
17 EP4 0.413333 0.783784
18 A4D 0.410959 0.882353
19 RFZ 0.410959 0.852941
20 MTA 0.402597 0.805556
21 ERJ 0.4 0.84058
Similar Ligands (3D)
Ligand no: 1; Ligand: 6CR; Similar ligands found: 107
No: Ligand Similarity coefficient
1 GMP 0.9884
2 NOS 0.9735
3 FMC 0.9732
4 2FD 0.9717
5 CL9 0.9708
6 MDR 0.9684
7 GNG 0.9683
8 FMB 0.9674
9 TBN 0.9656
10 5AD 0.9621
11 MG7 0.9613
12 4UO 0.9596
13 FM1 0.9587
14 TAL 0.9561
15 5ID 0.9530
16 8OX 0.9522
17 A 0.9510
18 EKH 0.9476
19 IMH 0.9467
20 3D1 0.9466
21 CDY 0.9442
22 PUR 0.9438
23 5NB 0.9437
24 3AD 0.9427
25 13A 0.9420
26 3BH 0.9408
27 DBM 0.9404
28 CFE 0.9402
29 FM2 0.9348
30 5UD 0.9333
31 5FD 0.9318
32 IMG 0.9273
33 0DN 0.9248
34 MTM 0.9239
35 5F1 0.9233
36 5BT 0.9227
37 NWW 0.9223
38 5I5 0.9220
39 Y3J 0.9205
40 DCF 0.9203
41 MTH 0.9180
42 GA2 0.9147
43 XTS 0.9125
44 CC5 0.9099
45 MTI 0.9096
46 DNB 0.9090
47 5MD 0.9081
48 9DI 0.9076
49 B86 0.9069
50 3L1 0.9062
51 RPP 0.9048
52 UA2 0.9018
53 NEO 0.9015
54 AOJ 0.8991
55 3DT 0.8976
56 ZJB 0.8976
57 ARJ 0.8975
58 Z8B 0.8968
59 URI 0.8966
60 KF5 0.8949
61 DUR 0.8918
62 NOC 0.8910
63 SGP 0.8875
64 HBI 0.8864
65 SA0 0.8863
66 BVD 0.8828
67 9UL 0.8818
68 NIR 0.8809
69 X2M 0.8796
70 H4B 0.8789
71 CTE 0.8788
72 0GA 0.8781
73 A4G 0.8768
74 5P7 0.8755
75 MPU 0.8751
76 LVY 0.8750
77 NWQ 0.8746
78 TRP 0.8738
79 0J4 0.8735
80 BC3 0.8726
81 ACE TRP 0.8726
82 8DA 0.8725
83 145 0.8724
84 92O 0.8717
85 NIY 0.8702
86 NWD 0.8693
87 H2B 0.8685
88 PVK 0.8684
89 OUB 0.8684
90 6TX 0.8680
91 6J3 0.8673
92 88R 0.8669
93 KWB 0.8651
94 38B 0.8641
95 PIR 0.8640
96 4AB 0.8636
97 2DL 0.8635
98 NEU 0.8625
99 EXG 0.8619
100 SX3 0.8613
101 2UD 0.8609
102 B52 0.8592
103 JAK 0.8586
104 B1T 0.8582
105 94M 0.8578
106 ITW 0.8563
107 RR7 GLC 0.8550
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DA6; Ligand: GA2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DA6; Ligand: GA2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DA6; Ligand: GA2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DA6; Ligand: GA2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4DA6; Ligand: GA2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4DA6; Ligand: GA2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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