Receptor
PDB id Resolution Class Description Source Keywords
1DUC 2.05 Å EC: 3.6.1.23 EIAV DUTPASE DUDP/STRONTIUM COMPLEX EQUINE INFECTIOUS ANEMIA VIRUS HYDROLASE DUTPASE EIAV TRIMERIC ENZYME INHIBITOR COMPLEXASPARTYL PROTEASE
Ref.: CRYSTAL STRUCTURE OF DUTPASE FROM EQUINE INFECTIOUS VIRUS; ACTIVE SITE METAL BINDING IN A SUBSTRATE ANA COMPLEX. J.MOL.BIOL. V. 285 655 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DUD A:201;
Valid;
none;
submit data
388.162 C9 H14 N2 O11 P2 C1[C@...
SR A:202;
Invalid;
none;
submit data
87.62 Sr [Sr+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DUC 2.05 Å EC: 3.6.1.23 EIAV DUTPASE DUDP/STRONTIUM COMPLEX EQUINE INFECTIOUS ANEMIA VIRUS HYDROLASE DUTPASE EIAV TRIMERIC ENZYME INHIBITOR COMPLEXASPARTYL PROTEASE
Ref.: CRYSTAL STRUCTURE OF DUTPASE FROM EQUINE INFECTIOUS VIRUS; ACTIVE SITE METAL BINDING IN A SUBSTRATE ANA COMPLEX. J.MOL.BIOL. V. 285 655 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1DUC - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1DUC - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5NYZ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 5CCO - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 5CCT - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
4 4GV8 Kd = 0.32 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
5 3EHW - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
6 2HQU Kd = 1.6 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
7 3ARA ic50 = 0.32 uM MKH C24 H27 N3 O5 S c1ccc(cc1)....
8 3ARN ic50 = 3.9 uM MSJ C17 H23 N3 O5 S CC(C)(CCCO....
9 3P48 - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
10 1Q5H - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
11 4OOP - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
12 1F7P - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
13 3F4F - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 1DUC - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
15 1SEH - UMP C9 H13 N2 O8 P C1[C@@H]([....
16 1DUD Ki = 15 uM DUD C9 H14 N2 O11 P2 C1[C@@H]([....
17 1SYL - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
18 2HR6 Kd = 12 uM DUD C9 H14 N2 O11 P2 C1[C@@H]([....
19 2HRM Kd = 287.5 uM UC5 C10 H16 N2 O10 P2 C1[C@@H]([....
20 2OL0 - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
21 2OKE - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
22 2OL1 - UMP C9 H13 N2 O8 P C1[C@@H]([....
23 3H6D - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
24 3HZA - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
25 3LOJ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
26 1SMC - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DUD; Similar ligands found: 87
No: Ligand ECFP6 Tc MDL keys Tc
1 DUD 1 1
2 DUT 0.880597 1
3 UMP 0.8 0.985075
4 DU 0.8 0.985075
5 DUP 0.739726 0.971014
6 UC5 0.71831 0.985294
7 DUN 0.69863 0.971014
8 DUT MG 0.684211 0.901408
9 UMP AF3 PO4 0.653846 0.864865
10 DUS 0.642857 0.842105
11 DUR 0.630769 0.867647
12 TYD 0.61039 0.957143
13 YYY 0.589744 0.929577
14 UDP 0.571429 0.913043
15 TTP 0.542169 0.957143
16 UM3 0.540541 0.941176
17 DCP 0.52381 0.929577
18 DU DU DU DU BRU DU DU 0.52 0.853333
19 UTP 0.512195 0.913043
20 DDN 0.506494 0.985075
21 UFP 0.493671 0.916667
22 DDU 0.485714 0.742857
23 8GD 0.477778 0.8375
24 5HU 0.469136 0.957143
25 TMP 0.469136 0.942857
26 BRU 0.469136 0.916667
27 8DD 0.467391 0.844156
28 DU4 0.465909 0.75
29 5IU 0.463415 0.916667
30 DUA 0.45977 0.797297
31 UNP 0.45977 0.887324
32 DU3 0.45977 0.794521
33 6U4 0.457447 0.857143
34 DCM 0.451219 0.915493
35 DC 0.451219 0.915493
36 DAU 0.44898 0.891892
37 TLO 0.442105 0.90411
38 TRH 0.438776 0.891892
39 18T 0.438776 0.891892
40 1JB 0.438776 0.891892
41 UAD 0.4375 0.887324
42 U5P 0.4375 0.898551
43 UDX 0.4375 0.887324
44 0FX 0.435644 0.868421
45 BVP 0.431818 0.929577
46 T3F 0.43 0.868421
47 T3Q 0.43 0.868421
48 139 0.428571 0.8125
49 ATY 0.428571 0.90411
50 8DG 0.427083 0.8375
51 T46 0.425743 0.891892
52 UDH 0.425532 0.891892
53 3R2 0.424242 0.88
54 TDX 0.424242 0.90411
55 MMF 0.421569 0.868421
56 660 0.421053 0.901408
57 GDU 0.421053 0.861111
58 UPG 0.421053 0.861111
59 GUD 0.421053 0.861111
60 URM 0.421053 0.901408
61 UFM 0.421053 0.861111
62 2KH 0.420455 0.887324
63 AZD 0.419355 0.868421
64 UPU 0.417582 0.859155
65 DWN 0.415842 0.868421
66 3YN 0.415842 0.891892
67 DGI 0.414894 0.7875
68 UMC 0.414634 0.927536
69 QDM 0.413462 0.857143
70 0N2 0.411765 0.857143
71 UPP 0.410526 0.861111
72 FNF 0.409524 0.88
73 1YF 0.409524 0.88
74 AKM 0.409524 0.848101
75 U2F 0.408163 0.815789
76 PUP 0.408163 0.942029
77 UFG 0.408163 0.815789
78 UPF 0.408163 0.815789
79 UA3 0.407407 0.884058
80 U3P 0.407407 0.884058
81 U2P 0.407407 0.898551
82 UDP UDP 0.406977 0.857143
83 3UC 0.405941 0.815789
84 4TG 0.40566 0.88
85 44P 0.404762 0.928571
86 DUX 0.404494 0.746667
87 PUA 0.4 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DUC; Ligand: DUD; Similar sites found: 232
This union binding pocket(no: 1) in the query (biounit: 1duc.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0003024 0.53468 None
2 4Q3F TLA 0.00003496 0.52427 None
3 1UO4 PIH 0.001064 0.493 None
4 2Q37 3AL 0.0007743 0.45696 None
5 1JN2 SFP 0.006402 0.45597 None
6 2BNE U5P 0.0003914 0.43792 None
7 1QJC PNS 0.001469 0.43627 None
8 2GJ3 FAD 0.0005026 0.42986 None
9 3UEC ALA ARG TPO LYS 0.008321 0.42393 None
10 1MVN PCO 0.003743 0.42336 None
11 1WGC SIA GAL BGC 0.0321 0.41486 None
12 1OGD RIP 0.008381 0.40711 None
13 2JE7 XMM 0.00167 0.40672 None
14 4JCA CIT 0.04886 0.40508 None
15 2PT9 2MH 0.03943 0.40472 None
16 2DTJ THR 0.006821 0.40139 None
17 1SBZ FMN 0.003844 0.4013 None
18 1NXJ GLV 0.00007298 0.48565 1.49254
19 1D09 PAL 0.01194 0.4255 1.49254
20 1I0Z OXM 0.03517 0.40604 1.49254
21 1NXJ TLA 0.002682 0.40173 1.49254
22 1Q3Q ANP 0.0002334 0.46932 2.23881
23 9LDT OXM 0.004099 0.46217 2.23881
24 1GPJ CIT 0.00206 0.44509 2.23881
25 3F81 STT 0.004386 0.44398 2.23881
26 1XX4 BAM 0.001641 0.43974 2.23881
27 3BRE C2E 0.005161 0.42721 2.23881
28 4HZD COA 0.001059 0.42468 2.23881
29 1PEA ACM 0.01192 0.42295 2.23881
30 1LDM OXM 0.005586 0.4048 2.23881
31 2PAR TMP 0.006949 0.40342 2.23881
32 3K3G MMU 0.01274 0.40186 2.23881
33 3TA2 AKG 0.001425 0.4121 2.54237
34 3TA2 ATP 0.002248 0.41132 2.54237
35 3HZS M0E 0.0001693 0.46038 2.98507
36 1GSA ADP 0.0005929 0.44688 2.98507
37 3GF2 SAL 0.005837 0.43798 2.98507
38 3LTW HLZ 0.007126 0.42093 2.98507
39 4USS GSH 0.004766 0.41737 2.98507
40 4B9E FAH 0.01511 0.41184 2.98507
41 1GSA GSH 0.005073 0.40696 2.98507
42 2PMP C5P 0.003284 0.40478 2.98507
43 3I51 45C 0.005007 0.40221 2.98507
44 1NU4 MLA 0.004298 0.46109 3.09278
45 1NME 159 0.0001018 0.4123 3.26087
46 2OFE NAG 0.0002892 0.48323 3.73134
47 2OFD NGA 0.0003969 0.47708 3.73134
48 3FPZ AHZ 0.0005829 0.4672 3.73134
49 1SS4 GSH 0.008682 0.45974 3.73134
50 1SS4 CIT 0.04657 0.44397 3.73134
51 4EXO PYR 0.004742 0.44234 3.73134
52 1A59 CIT 0.004347 0.43705 3.73134
53 3B9Z CO2 0.003456 0.43502 3.73134
54 2V5E SCR 0.02058 0.42515 3.73134
55 1NF8 BOG 0.01157 0.41725 3.73134
56 3TKA CTN 0.02503 0.41357 3.73134
57 2WGC SIA GAL BGC 0.04752 0.41299 3.73134
58 2GSD NAD 0.002468 0.41171 3.73134
59 3ZGE ASP 0.02186 0.41014 3.73134
60 2OWZ CIT 0.01363 0.40827 3.73134
61 3BY8 MLT 0.01821 0.40804 3.73134
62 1BKJ FMN 0.02322 0.40732 3.73134
63 3U1T MLI 0.01964 0.4065 3.73134
64 4QN7 G39 0.003645 0.40573 3.73134
65 4U36 TNR 0.001813 0.40229 3.73134
66 2NS1 ADP 0.001469 0.4178 4.31034
67 3NOJ PYR 0.00007991 0.49546 4.47761
68 3PNA CMP 0.0003455 0.45836 4.47761
69 3MAG 3MA 0.005183 0.4568 4.47761
70 4F8L GAL 0.009517 0.45197 4.47761
71 1NVU GTP 0.0006369 0.45116 4.47761
72 3VHZ SOG 0.001136 0.44641 4.47761
73 1O9U ADZ 0.007533 0.43999 4.47761
74 3Q3C NAD 0.002027 0.43061 4.47761
75 2HVK TBA 0.00685 0.4217 4.47761
76 2QV7 ADP 0.0009244 0.42036 4.47761
77 4E28 9MZ 0.009558 0.4152 4.47761
78 2DWU DGL 0.004843 0.412 4.47761
79 1V1A ADP 0.001467 0.41167 4.47761
80 4PLG OXM 0.00319 0.41005 4.47761
81 4PLG NAI 0.00319 0.41005 4.47761
82 1FP2 SAH 0.002502 0.40915 4.47761
83 2NLI LAC 0.007404 0.40797 4.47761
84 2NLI FMN 0.007404 0.40797 4.47761
85 2TOH HBI 0.001245 0.40775 4.47761
86 3EJ0 11X 0.01011 0.40614 4.47761
87 3CXO 1N5 0.002711 0.40527 4.47761
88 1V1A KDG 0.001183 0.40204 4.47761
89 1H2K OGA 0.02008 0.40068 4.47761
90 1Y9Q MED 0.02018 0.40058 4.47761
91 4E28 0MZ 0.01558 0.40054 4.47761
92 4C81 CDP 0.001338 0.4003 4.47761
93 3R51 MMA 0.001323 0.47804 5.22388
94 4M7F BM3 0.0002028 0.47464 5.22388
95 1YOA FMN 0.007635 0.45727 5.22388
96 4OYA 1VE 0.001866 0.45577 5.22388
97 3SHR CMP 0.001045 0.43334 5.22388
98 3H86 AP5 0.002054 0.42558 5.22388
99 4IVG ANP 0.002853 0.4234 5.22388
100 4TSK NDP 0.004335 0.42132 5.22388
101 3L6R MLI 0.009685 0.42085 5.22388
102 1LCP PLU 0.0006033 0.42 5.22388
103 4NTX AMR 0.005073 0.41891 5.22388
104 1F8F NAD 0.004688 0.41853 5.22388
105 3VKX T3 0.0007096 0.40928 5.22388
106 1OFH ADP 0.001434 0.40736 5.22388
107 4RJK PYR 0.02538 0.40698 5.22388
108 3LST SAH 0.003107 0.40567 5.22388
109 4N02 FNR 0.01003 0.40459 5.22388
110 1I9G SAM 0.008929 0.40165 5.22388
111 2XBP ATP 0.007421 0.40504 5.30973
112 4COQ SAN 0.009377 0.41558 5.66802
113 1Z42 HBA 0.0009581 0.51598 5.97015
114 2O66 FLC 0.0004032 0.4692 5.97015
115 2BGM NAJ 0.0007198 0.45083 5.97015
116 2BO4 FLC 0.002284 0.45004 5.97015
117 2H6B 3C4 0.001515 0.43701 5.97015
118 1Z44 NPO 0.02407 0.42957 5.97015
119 3L24 GOA 0.01571 0.42385 5.97015
120 2Q8H TF4 0.02257 0.41587 5.97015
121 2V9M CIT 0.00004989 0.40835 5.97015
122 3WE0 FAD 0.007321 0.40305 5.97015
123 1DL7 NCH 0.01858 0.43584 6.42202
124 1H8P PC 0.03434 0.40657 6.42202
125 1BTN I3P 0.00362 0.48154 6.60377
126 4B16 NAG 0.007698 0.44775 6.71642
127 2X61 NGA GAL SIA 0.001095 0.44394 6.71642
128 2X61 CH 0.0006511 0.43698 6.71642
129 1LTH NAD 0.002391 0.42793 6.71642
130 3I8T LBT 0.003891 0.42106 6.71642
131 4WBD CIT 0.01446 0.41888 6.71642
132 1V5F FAD 0.02978 0.41844 6.71642
133 1V5F TPP 0.02978 0.41844 6.71642
134 3I0O ADP 0.002799 0.41658 6.71642
135 4N69 SER 0.01256 0.40988 6.71642
136 2NVK NAP 0.009037 0.40574 6.71642
137 1RY2 AMP 0.002172 0.40129 6.71642
138 2P8O BVA 0.0006116 0.42212 7.2165
139 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.0001231 0.47364 7.46269
140 2YYJ 4HP 0.001077 0.45788 7.46269
141 2YYJ FAD 0.001077 0.45788 7.46269
142 2FWP ICR 0.001051 0.42479 7.46269
143 1SAZ ACP 0.006914 0.42371 7.46269
144 4AF5 CIT 0.006713 0.42209 7.46269
145 3MB5 SAM 0.003331 0.42089 7.46269
146 3R35 4CO 0.00113 0.41843 7.46269
147 1OTH PAO 0.001434 0.41621 7.46269
148 3Q9T FAY 0.03153 0.41383 7.46269
149 2DKH 3HB 0.003201 0.41215 7.46269
150 1A8S PPI 0.004066 0.4079 7.46269
151 1Y42 TYR 0.008505 0.40684 7.46269
152 4M5P 23W 0.03159 0.40233 7.46269
153 2FWP CIT 0.003571 0.40113 7.46269
154 3KPE TM3 0.007279 0.42052 7.69231
155 2E1A MSE 0.003527 0.41757 8
156 1T0S BML 0.01145 0.4238 8.13953
157 1A5Z OXM 0.0009637 0.47577 8.20895
158 1JA9 NDP 0.002609 0.43666 8.20895
159 3SQG COM 0.03438 0.41328 8.20895
160 2ZO9 MLI 0.003474 0.41054 8.20895
161 3O03 NAP 0.009961 0.40761 8.20895
162 4KGM ATP 0.003728 0.40709 8.20895
163 1FBL HTA 0.005234 0.40591 8.20895
164 1T26 NAI 0.02553 0.40783 8.38509
165 1T26 GBD 0.02553 0.40783 8.38509
166 1RYD GLC 0.001923 0.44642 8.95522
167 4KCF AKM 0.005115 0.41396 8.95522
168 4W6Z ETF 0.02859 0.41063 8.95522
169 4KCF FMN 0.003267 0.40968 8.95522
170 1H16 DTL 0.04562 0.40024 8.95522
171 1ECM TSA 0.00779 0.40363 9.17431
172 1OWB NAD 0.0001441 0.44859 9.70149
173 2BZ1 TAU 0.01644 0.4388 9.70149
174 1QO0 BMD 0.007998 0.41868 9.70149
175 1AUA BOG 0.007162 0.40997 9.70149
176 1D3V ABH 0.00137 0.40802 9.70149
177 4NTD FAD 0.004633 0.40534 9.70149
178 4DN8 BMA 0.0001379 0.49761 10.4478
179 1X1T NAD 0.0005134 0.46543 10.4478
180 2XDQ MGX 0.009225 0.43555 10.4478
181 1WVC CTP 0.01103 0.41884 10.4478
182 4IHQ ADP 0.006234 0.40755 10.4478
183 1ZFJ IMP 0.007622 0.40241 10.4478
184 3EM1 TYD 0.001755 0.40192 10.4478
185 4EPL JAI 0.00305 0.40177 10.4478
186 2E5A LAQ 0.03574 0.40023 10.4478
187 3FS8 ACO 0.002927 0.4384 11.194
188 4TMK T5A 0.02845 0.41105 11.194
189 3FS8 TDR 0.02106 0.40301 11.194
190 2C5S AMP 0.006789 0.40605 11.9403
191 3E5P PPI 0.003311 0.48884 12.6866
192 2BLE 5GP 0.001274 0.443 12.6866
193 4MOB ADP 0.0006933 0.4225 12.6866
194 1JQ5 NAD 0.03228 0.41324 12.6866
195 2Q3M MLA 0.04573 0.40018 12.6866
196 1EDO NAP 0.0007534 0.45758 13.4328
197 2ZWS PLM 0.007877 0.45652 13.4328
198 2Z9V PXM 0.00456 0.41818 13.4328
199 1YOE RIB 0.001296 0.4135 13.4328
200 2YIV NBN 0.01812 0.40814 13.4328
201 2QF7 COA 0.003113 0.40564 13.4328
202 1UW1 ADP 0.01497 0.4013 13.75
203 1Y2W NAG 0.000304 0.48226 14.1791
204 1Z6K OAA 0.0008383 0.43437 14.1791
205 5D6C 57S 0.03265 0.40769 14.1791
206 1F7L COA 0.001313 0.4195 14.876
207 1GU3 BGC BGC BGC BGC BGC 0.003322 0.42393 14.9254
208 1MV8 GDX 0.02138 0.40776 14.9254
209 3P7I P7I 0.01007 0.40377 14.9254
210 1MUU GDX 0.02402 0.40373 14.9254
211 3SUC ATP 0.0002586 0.45015 15.6716
212 2HFK E4H 0.005835 0.41369 15.6716
213 4LTN FMN 0.003535 0.41459 16.4179
214 4LTN NAI 0.004433 0.41459 16.4179
215 2QIA U20 0.005735 0.41409 16.4179
216 2Y7P SAL 0.0111 0.40199 16.4179
217 2JC9 ADN 0.01048 0.40303 17.9104
218 2EB5 OXL 0.01004 0.41423 18.6567
219 3QDY CBS 0.0002062 0.49853 19.403
220 4JWX 1N4 0.002152 0.43181 19.403
221 3QDT A2G GAL 0.02612 0.40637 19.403
222 3QDY A2G GAL 0.03127 0.40254 19.403
223 2FGQ MLT 0.001247 0.45484 20.8955
224 1YBH CIE 0.0009927 0.43041 20.8955
225 1YBH FAD 0.02578 0.40499 20.8955
226 2IZ1 ATR 0.02048 0.40029 21.6418
227 1Y1A GSH 0.002238 0.49483 23.1343
228 4F4S EFO 0.008147 0.40762 23.6842
229 1C0I BE2 0.003162 0.41823 23.8806
230 1C0I FAD 0.003162 0.41823 23.8806
231 1XS1 DUT 0.0009112 0.47186 25.3731
232 2QXX TTP 0.000309 0.49737 31.3433
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