Receptor
PDB id Resolution Class Description Source Keywords
1Z38 2.5 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF TRICHOMONAS VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED WITH INOSINE TRICHOMONAS VAGINALIS ALPHA-BETA-ALPHA SANDWICH TRANSFERASE
Ref.: IDENTIFICATION OF A SUBVERSIVE SUBSTRATE OF TRICHOM VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE AND THE C STRUCTURE OF THE ENZYME-SUBSTRATE COMPLEX. J.BIOL.CHEM. V. 280 22318 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NOS A:300;
Valid;
none;
submit data
268.226 C10 H12 N4 O5 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Z34 2.4 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF TRICHOMONAS VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED WITH 2-FLUORO-2'-DEOXYADENOSINE TRICHOMONAS VAGINALIS ALPHA-BETA-ALPHA SANDWICH TRANSFERASE
Ref.: IDENTIFICATION OF A SUBVERSIVE SUBSTRATE OF TRICHOM VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE AND THE C STRUCTURE OF THE ENZYME-SUBSTRATE COMPLEX. J.BIOL.CHEM. V. 280 22318 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 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[....
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 : 1Z34; Ligand: 2FD; Similar sites found: 209
This union binding pocket(no: 1) in the query (biounit: 1z34.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TMK T5A 0.00008333 0.42711 None
2 1ECM TSA 0.02268 0.41513 None
3 4JWX 1N4 0.03915 0.40814 0.851064
4 1A8S PPI 0.01986 0.41187 1.2766
5 4M7F BM3 0.00001151 0.57258 1.32743
6 3BRE C2E 0.006301 0.45635 1.70213
7 1WVC CTP 0.00000467 0.4448 1.70213
8 3OIG NAD 0.000009188 0.42098 1.70213
9 3NOJ PYR 0.0289 0.41651 1.70213
10 4IU0 ABH 0.00815 0.40273 1.70213
11 3EJ0 11X 0.008374 0.44208 2.04082
12 1JH7 UVC 0.00001614 0.44109 2.1164
13 1XX4 BAM 0.003241 0.46158 2.12766
14 4W6Z ETF 0.02224 0.44662 2.12766
15 3JQ3 ADP 0.007885 0.43149 2.12766
16 2Q1A 2KT 0.002252 0.42289 2.12766
17 1OFH ADP 0.00003618 0.40685 2.12766
18 2Y7P SAL 0.01613 0.42627 2.29358
19 5DRN 5CT 0.0005364 0.54111 2.32558
20 5DUB GLY 5GG GLY ALA 0.003505 0.48684 2.33645
21 5DS8 GLY 5CT GLY ALA 0.008798 0.46169 2.33645
22 3I8T LBT 0.0007488 0.48835 2.43902
23 2GN2 C5P 0.000175 0.48142 2.55319
24 4HPP GLU 0.000003227 0.47053 2.55319
25 2OWZ CIT 0.0001097 0.47019 2.55319
26 1JN2 SFP 0.001283 0.45613 2.55319
27 4HE2 AMP 0.0001392 0.43666 2.55319
28 4COQ SAN 0.02641 0.42537 2.55319
29 1GPJ CIT 0.02695 0.42494 2.55319
30 2Q8M AMP 0.01538 0.4148 2.55319
31 1VCO GLN 0.003452 0.40439 2.55319
32 3A1I UNU 0.03784 0.40131 2.55319
33 3K9W 4PS 0.0002994 0.40687 2.6738
34 3K9W ADE 0.0002994 0.40687 2.6738
35 1E4I NFG 0.00001739 0.48034 2.97872
36 1Q11 TYE 0.0137 0.42959 2.97872
37 1V8K ANP 0.0003691 0.42376 2.97872
38 2CE7 ADP 0.008103 0.42279 2.97872
39 3L6R MLI 0.03739 0.4227 2.97872
40 2JFV FLC 0.03134 0.42164 2.97872
41 1I2B NAD 0.0002037 0.42156 2.97872
42 1I2B UPG 0.0002037 0.42156 2.97872
43 1I2B USQ 0.0002037 0.42156 2.97872
44 1J2Z SOG 0.00004675 0.41265 2.97872
45 1WG8 SAM 0.01208 0.41216 2.97872
46 3P7I P7I 0.03245 0.412 2.97872
47 4N02 FNR 0.00002817 0.40431 2.97872
48 1B5E DCM 0.04485 0.40155 2.97872
49 5DTF 5CT 0.002806 0.49206 3.04348
50 1ZJ6 G3D 0.02878 0.40306 3.20856
51 1GXU 2HP 0.000009069 0.50919 3.2967
52 3VOZ 04A 0.0001419 0.48502 3.40426
53 4E28 9MZ 0.01931 0.43217 3.40426
54 4AF0 MOA 0.0009219 0.42986 3.40426
55 4QCK ASD 0.0007719 0.42915 3.40426
56 4LCQ URQ 0.0004252 0.42797 3.40426
57 1FX8 BOG 0.007281 0.41732 3.40426
58 4E28 0MZ 0.03208 0.41651 3.40426
59 1E5F PLP 0.01086 0.41385 3.40426
60 4A8H PUW 0.001152 0.41005 3.40426
61 1SAZ ACP 0.0001507 0.40478 3.40426
62 1W55 C 0.00001671 0.40413 3.40426
63 4AF0 IMP 0.00006056 0.40283 3.40426
64 3BGD PM6 0.02462 0.40115 3.40426
65 3RF4 FUN 0.03652 0.40957 3.44828
66 2ET1 GLV 0.0001258 0.41734 3.48259
67 2BMK PDD 0.03808 0.41979 3.53982
68 1Q3P GLU ALA GLN THR ARG LEU 0.00514 0.44439 3.66972
69 4K30 NLG 0.03004 0.41358 3.75
70 1OGD RIP 0.01517 0.42751 3.81679
71 1IZC PYR 0.00004211 0.48517 3.82979
72 2RCN GDP 0.005128 0.43971 3.82979
73 4KCT FDP 0.006165 0.43184 3.82979
74 2EJU SAH 0.002885 0.42945 3.82979
75 4G1V FAD 0.00003733 0.42905 3.82979
76 4KCT PYR 0.01374 0.42505 3.82979
77 1FBL HTA 0.01932 0.41431 3.82979
78 1ML4 PAL 0.005729 0.41293 3.82979
79 1JQN DCO 0.0008317 0.40764 3.82979
80 1XMV ADP 0.00003224 0.402 3.82979
81 2Q37 3AL 0.02653 0.42052 3.8674
82 1Y7P RIP 0.03606 0.42893 4.03587
83 4F8L GAL 0.007572 0.49012 4.13793
84 1MVQ MMA 0.00002976 0.45707 4.25532
85 1Q0S SAH 0.00456 0.43265 4.25532
86 1X1T NAD 0.00001319 0.42638 4.25532
87 3ZF8 GDP 0.01374 0.42084 4.25532
88 4JP3 CIT 0.0003104 0.42018 4.25532
89 1O68 KIV 0.03441 0.41079 4.25532
90 3ZUY TCH 0.02336 0.41065 4.25532
91 1V6A TRE 0.04879 0.40761 4.25532
92 3OYZ ACO 0.000728 0.40055 4.25532
93 3F81 STT 0.02266 0.44617 4.37158
94 1Y0L HAN 0.005705 0.48784 4.42478
95 1UGX GAL MGC 0.00002113 0.46931 4.51128
96 4N7C AEF 0.02193 0.43472 4.54545
97 3PHQ KDO 0.0002761 0.58986 4.60829
98 1T0S BML 0.0438 0.42437 4.65116
99 1IYE PGU 0.01232 0.41979 4.68085
100 1PX8 XYP 0.04665 0.40857 4.68085
101 4A0M NAD 0.02226 0.40697 4.68085
102 2YP9 SIA CMO 0.01822 0.40305 4.68085
103 1ONX ASP 0.004549 0.40043 4.68085
104 1SJW NGV 0.0002929 0.41009 4.86111
105 1XE7 GUN 0.003062 0.49421 4.92611
106 1K27 MTM 0.00002294 0.53445 5.10638
107 3VCA PRO 0.005205 0.45185 5.10638
108 2GWD GLU 0.005378 0.4435 5.10638
109 2WLT ASP 0.0004856 0.42614 5.10638
110 4Q3S X7A 0.003434 0.40312 5.10638
111 4JCA CIT 0.03775 0.44043 5.38922
112 2WL9 MBD 0.0004739 0.43983 5.53191
113 2EB5 OXL 0.02778 0.42427 5.53191
114 2YIV YIV 0.0462 0.42311 5.53191
115 1V5F TPP 0.0006535 0.41487 5.53191
116 1V5F FAD 0.0006535 0.41487 5.53191
117 4CMF PXG 0.01628 0.40437 5.53191
118 1T90 NAD 0.02613 0.40349 5.53191
119 3BY8 MLT 0.0338 0.42498 5.6338
120 1Y2W NAG 0.0323 0.42099 5.6338
121 1A5Z OXM 0.00003858 0.58666 5.95611
122 1A5Z FBP 0.00008057 0.48443 5.95611
123 4LO6 SIA GAL 0.001592 0.49704 5.95745
124 2ZO9 MLI 0.002487 0.45107 5.95745
125 2XDQ MGX 0.03146 0.43822 5.95745
126 1WRA PC 0.01953 0.43732 5.95745
127 1BGV GLU 0.0000727 0.42368 5.95745
128 2F2U M77 0.03227 0.40441 5.95745
129 1XP8 AGS 0.0001384 0.4014 5.95745
130 4FZV SAM 0.0162 0.40132 5.95745
131 1VQ2 DDN 0.0000008764 0.44574 6.21762
132 5D6C 57S 0.005473 0.48031 6.25
133 3QDY CBS 0.01566 0.44227 6.29371
134 2YLD CMO 0.01652 0.43555 6.29921
135 3QVL 5HY 0.0000003274 0.44474 6.38298
136 2WMO GTP 0.02304 0.40378 6.38298
137 4UUG PXG 0.02058 0.40091 6.38298
138 2GJ3 FAD 0.00007805 0.41147 6.66667
139 2VAR AMP 0.01558 0.41844 6.80851
140 2Z5Y HRM 0.003039 0.40087 6.80851
141 1PEA ACM 0.02831 0.43459 7.23404
142 2B7N NTM 0.02518 0.42162 7.23404
143 4BPM GSH 0.00002918 0.47716 7.30337
144 4BPM LVJ 0.0008662 0.42269 7.30337
145 1NXJ TLA 0.0004375 0.46805 7.65957
146 1NXJ GLV 0.00634 0.44027 7.65957
147 1FNZ A2G 0.0007528 0.44005 7.65957
148 3K3G MMU 0.0419 0.40876 7.65957
149 4M7J KDA KDO KDO 0.0199 0.43977 7.76256
150 1ULE GLA GAL NAG 0.04016 0.4264 8
151 3RO7 TDR 0.00001867 0.43642 8.08511
152 3LTW HLZ 0.01724 0.43463 8.08511
153 1C3X 8IG 0.0001605 0.42152 8.08511
154 1U5R ATP 0.01759 0.4053 8.08511
155 1QO0 BMD 0.02034 0.43105 8.16327
156 1NU4 MLA 0.008668 0.43412 8.24742
157 1G8S MET 0.04739 0.41259 8.26087
158 4P87 4NP 0.001982 0.41237 8.51064
159 1QDS PGA 0.02659 0.40815 8.51064
160 3ZPG 5GP 0.048 0.42793 8.93617
161 4QAR ADE 0.000001063 0.58506 8.95522
162 1S8F GDP 0.02356 0.40337 9.03955
163 1QH9 LAC 0.02135 0.42999 9.48276
164 4DN8 BMA 0.002709 0.47451 9.61539
165 2HVK TBA 0.0005485 0.50882 9.67742
166 43CA NPO 0.02392 0.46335 9.73451
167 4GLJ RHB 0.0004051 0.47551 9.78723
168 1DXY COI 0.01257 0.46036 9.78723
169 1O9U ADZ 0.04355 0.43031 9.78723
170 1ZFJ IMP 0.00001534 0.43914 10.2128
171 3VZ3 SSN 0.02709 0.40702 10.2128
172 1TV5 A26 0.0006678 0.44192 10.6383
173 3VGL ANP 0.0000204 0.44149 10.6383
174 3VGL BGC 0.0003063 0.43248 10.6383
175 1TV5 N8E 0.002807 0.42991 10.6383
176 4LKK SIA GAL 0.008874 0.41056 10.7143
177 3ZZS TRP 0.00009279 0.42942 10.7692
178 2NZ2 ASP 0.0001387 0.52237 11.0638
179 1JQ5 NAD 0.00000871 0.45889 11.0638
180 1K6M AGS 0.01036 0.40183 11.0638
181 3NGU ADP 0.004601 0.43304 11.2583
182 1RYI GOA 0.02188 0.46536 11.4894
183 3CH5 GDP 0.0005367 0.41321 11.5385
184 1WKL ADP 0.00003313 0.4242 11.6788
185 1ZOS MTM 0.00001207 0.53944 11.7391
186 4PIO AVI 0.01708 0.415 11.9149
187 4PIO SAH 0.01796 0.415 11.9149
188 2A8Y MTA 0.00006727 0.51237 12.3404
189 3KPE TM3 0.03804 0.41741 12.8205
190 3NJQ NJQ 0.0001553 0.44892 12.9534
191 4F4S EFO 0.0469 0.40442 13.1579
192 4RJK PYR 0.02726 0.45656 13.1915
193 4B9E FAH 0.02148 0.43518 14.6179
194 2BOI MFU 0.01755 0.42455 15.9292
195 2W24 LYS 0.001894 0.40739 16
196 3S9K CIT 0.003712 0.52777 16.1017
197 2OFE NAG 0.019 0.43253 16.1972
198 4MOB ADP 0.00008083 0.49742 17.4468
199 3EUF BAU 0.00001134 0.53764 19.5745
200 4PNO U5P 0.00005265 0.51382 20.8333
201 4GQB 0XU 0.01765 0.40416 27.2727
202 4FFS BIG 0.00001122 0.50077 29.7872
203 4BMX ADE 0.00000573 0.56024 30.2128
204 3BL6 FMC 0.00001063 0.54763 30.8696
205 3LGS SAH 0.000004347 0.56588 31.0638
206 3LGS ADE 0.000003356 0.50798 31.0638
207 3P0F BAU 0.0000003853 0.60888 31.4894
208 3KVY R2B 0.000005155 0.50574 33.1915
209 3KVY URA 0.000009368 0.49213 33.1915
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