Receptor
PDB id Resolution Class Description Source Keywords
3UAZ 1.4 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF BACILLUS CEREUS ADENOSINE PHOSPHORYLASE MUTANT COMPLEXED WITH INOSINE BACILLUS CEREUS NECLEOSIDE PHOSPHORYLASE I (NP-I) FAMILY TRANSFERASE
Ref.: STRUCTURAL BASIS OF THE SUBSTRATE SPECIFICITY OF BA CEREUS ADENOSINE PHOSPHORYLASE. ACTA CRYSTALLOGR.,SECT.D V. 68 239 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:238;
A:239;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NOS A:236;
Valid;
none;
submit data
268.226 C10 H12 N4 O5 c1nc2...
SO4 A:237;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AC7 1.7 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF ADENOSINE PHOSPHORYLASE FROM BACILLUS C ADENOSINE BOUND IN THE ACTIVE SITE BACILLUS CEREUS ALPHA/BETA FOLD ADENOSINE SULFATE ION TRANSFERASE
Ref.: ADENOSINE PHOSPHORYLASE FROM BACILLUS CEREUS TO BE PUBLISHED
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2AC7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 3UAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
3 3UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
4 3UAX - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 3UAW - ADN C10 H13 N5 O4 c1nc(c2c(n....
70% Homology Family (37)
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 2AC7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
27 3UAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
28 3UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
29 3UAX - NOS C10 H12 N4 O5 c1nc2c(n1[....
30 3UAW - ADN C10 H13 N5 O4 c1nc(c2c(n....
31 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
32 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
33 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
34 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
35 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
36 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
37 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
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 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 1JDV - ADN C10 H13 N5 O4 c1nc(c2c(n....
27 1JDT - MTA C11 H15 N5 O3 S CSC[C@@H]1....
28 1JE1 - GMP C10 H13 N5 O5 c1nc2c(n1[....
29 1JDZ - FMB C10 H12 N4 O5 C1=Nc2c(n[....
30 2AC7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
31 3UAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
32 3UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
33 3UAX - NOS C10 H12 N4 O5 c1nc2c(n1[....
34 3UAW - ADN C10 H13 N5 O4 c1nc(c2c(n....
35 1ODI Kd = 62 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
36 1ODJ Kd = 80 uM GMP C10 H13 N5 O5 c1nc2c(n1[....
37 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
38 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
39 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
40 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
41 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
42 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
43 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
44 3U40 - ADN C10 H13 N5 O4 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NOS; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 NOS 1 1
2 IMP 0.724638 0.835616
3 IDP 0.675676 0.849315
4 SNI 0.646154 0.953846
5 SIB 0.604938 0.833333
6 GMP 0.549296 0.940298
7 6SW 0.518519 0.819444
8 DI 0.463415 0.766234
9 13A 0.453333 0.7625
10 CFE 0.447368 0.909091
11 XTS 0.445946 0.910448
12 5GP 0.406977 0.813333
13 G 0.406977 0.813333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AC7; Ligand: ADN; Similar sites found: 96
This union binding pocket(no: 1) in the query (biounit: 2ac7.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2E1A MSE 0.008855 0.42603 None
2 3F81 STT 0.0009341 0.51383 1.63934
3 1O9U ADZ 0.02942 0.43277 1.70213
4 1SS4 CIT 0.003476 0.48248 1.96078
5 1SS4 GSH 0.01723 0.46827 1.96078
6 3QDT A2G GAL 0.00813 0.4558 2.0979
7 3LTW HLZ 0.006885 0.44665 2.12766
8 1A8S PPI 0.003297 0.43762 2.12766
9 3SHR CMP 0.01119 0.41724 2.12766
10 2EB5 OXL 0.03113 0.41474 2.12766
11 2ZO9 MLI 0.01176 0.41427 2.12766
12 2Z9V PXM 0.0228 0.41201 2.12766
13 2Q37 3AL 0.03232 0.40932 2.20994
14 1XX4 BAM 0.001208 0.47316 2.55319
15 3MAG 3MA 0.0127 0.46035 2.55319
16 4E28 9MZ 0.006512 0.44782 2.55319
17 4E28 0MZ 0.01002 0.43333 2.55319
18 1G8S MET 0.02895 0.41629 2.6087
19 1BTN I3P 0.01299 0.46863 2.83019
20 1TV5 N8E 0.0002683 0.45992 2.97872
21 1TV5 A26 0.0003777 0.44164 2.97872
22 4COQ SAN 0.02071 0.4234 2.97872
23 1TV5 ORO 0.004888 0.41809 2.97872
24 4KCT PYR 0.02098 0.40943 2.97872
25 2F2U M77 0.02086 0.40557 2.97872
26 4JWX 1N4 0.03658 0.40256 2.97872
27 1ULE GLA GAL NAG 0.01714 0.4389 3.33333
28 3NOJ PYR 0.0001163 0.51997 3.40426
29 2IZ1 ATR 0.01435 0.43117 3.40426
30 2G30 ALA ALA PHE 0.01146 0.40223 3.40426
31 4QAR ADE 0.000005591 0.56995 3.48259
32 1WKL ATP 0.001813 0.4288 3.64964
33 1WKL ADP 0.005518 0.41065 3.64964
34 2C5S AMP 0.0159 0.41717 3.82979
35 1XE7 GUN 0.02847 0.43354 3.94089
36 3UEC ALA ARG TPO LYS 0.02213 0.42729 4.10959
37 1EB9 HBA 0.008641 0.41788 4.25532
38 1KTC NGA 0.02091 0.41373 4.25532
39 4Q3S X7A 0.001168 0.41443 4.68085
40 4F8L GAL 0.03406 0.44367 4.82759
41 1GPM AMP 0.009949 0.42108 4.95238
42 2QCX PF1 0.02223 0.41702 5.10638
43 4LHM AZZ 0.03902 0.40542 5.10638
44 1ZJ6 G3D 0.02275 0.40027 5.88235
45 2Q8H TF4 0.01973 0.44223 5.95745
46 1RZM PEP 0.0321 0.40518 5.95745
47 3NGU ADP 0.004238 0.4265 5.96026
48 3ESS 18N 0.0189 0.42217 6.08696
49 3BY8 MLT 0.03184 0.41929 6.33803
50 4M5P MLA 0.00429 0.48692 6.38298
51 1PEA ACM 0.02668 0.42884 6.38298
52 2JFV FLC 0.04849 0.40525 6.38298
53 3P7I P7I 0.04036 0.40059 6.38298
54 4WE5 NAG NAG BMA 0.02558 0.41189 6.80851
55 2A8Y MTA 0.0002525 0.47147 7.23404
56 4RJK PYR 0.02795 0.4488 7.23404
57 1YBH FAD 0.00015 0.43005 7.23404
58 1U5R ATP 0.01373 0.40225 7.23404
59 3S9K CIT 0.009746 0.45806 7.62712
60 1V5F FAD 0.0007903 0.42996 7.65957
61 1V5F TPP 0.0007903 0.42996 7.65957
62 3I0O SMI 0.03592 0.40713 7.65957
63 3I0O ADP 0.02566 0.40168 7.65957
64 3KPE TM3 0.004472 0.45573 7.84314
65 1TLG GAL 0.00872 0.43447 8
66 1K27 MTM 0.0001202 0.48555 8.08511
67 2ZWS PLM 0.008376 0.47979 8.51064
68 1T0S BML 0.01438 0.44289 8.51064
69 1F1V DHY 0.01027 0.42318 8.51064
70 2YP9 SIA CMO 0.009828 0.40624 8.93617
71 1SQ5 PAU 0.0274 0.40835 9.3617
72 3ZPG 5GP 0.0415 0.42457 9.78723
73 2V5E SCR 0.004251 0.48715 10
74 1C1L GAL BGC 0.01646 0.43379 10.219
75 3EUF BAU 0.00005729 0.52189 10.6383
76 3KVY R2B 0.000001483 0.41654 10.6383
77 1TUV VK3 0.01188 0.45418 11.4035
78 4GLJ RHB 0.001138 0.44291 11.4894
79 1A5Z OXM 0.04397 0.41739 12.3404
80 1A5Z FBP 0.004924 0.40909 12.3404
81 3GTD MLI 0.04908 0.40066 12.766
82 2QLX RM4 0.01319 0.43862 12.963
83 3A1I UNU 0.01826 0.40807 13.1915
84 3KJQ B94 0.02207 0.40083 13.6842
85 3RF4 FUN 0.009862 0.42864 17.2414
86 1LNX URI 0.03777 0.40192 19.7531
87 3BJE R1P 0.00001653 0.4084 26.383
88 3BJE URA 0.000001963 0.40091 26.383
89 3P0F BAU 0.000004006 0.56962 29.7872
90 3LGS ADE 0.00000102 0.6492 32.3404
91 3LGS SAH 0.00001068 0.53728 32.3404
92 3BL6 FMC 0.00002623 0.44481 33.0435
93 1ZOS MTM 0.000009792 0.55157 33.913
94 4FFS BIG 0.000002012 0.51532 34.4681
95 4BMX ADE 0.00002238 0.44869 34.8936
96 3QPB R1P 0.00002789 0.40944 45.1064
Pocket No.: 2; Query (leader) PDB : 2AC7; Ligand: ADN; 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: 2ac7.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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