Receptor
PDB id Resolution Class Description Source Keywords
1PKK 1.77 Å EC: 3.6.1.23 STRUCTURAL BASIS FOR RECOGNITION AND CATALYSIS BY THE BIFUNC DCTP DEAMINASE AND DUTPASE FROM METHANOCOCCUS JANNASCHII METHANOCALDOCOCCUS JANNASCHII DCTP DEAMINASE DUTPASE DCD-DUT MJ0430 DCTP DUTP HYDROL
Ref.: STRUCTURAL BASIS FOR RECOGNITION AND CATALYSIS BY T BIFUNCTIONAL DCTP DEAMINASE AND DUTPASE FROM METHAN JANNASCHII J.MOL.BIOL. V. 331 885 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCP B:293;
Valid;
none;
submit data
467.157 C9 H16 N3 O13 P3 C1[C@...
EDO A:294;
A:296;
A:298;
B:295;
B:297;
B:299;
B:300;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PKK 1.77 Å EC: 3.6.1.23 STRUCTURAL BASIS FOR RECOGNITION AND CATALYSIS BY THE BIFUNC DCTP DEAMINASE AND DUTPASE FROM METHANOCOCCUS JANNASCHII METHANOCALDOCOCCUS JANNASCHII DCTP DEAMINASE DUTPASE DCD-DUT MJ0430 DCTP DUTP HYDROL
Ref.: STRUCTURAL BASIS FOR RECOGNITION AND CATALYSIS BY T BIFUNCTIONAL DCTP DEAMINASE AND DUTPASE FROM METHAN JANNASCHII J.MOL.BIOL. V. 331 885 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1PKK - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
2 1PKJ - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1PKK - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
2 1PKJ - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1PKK - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
2 1PKJ - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCP; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 DCP 1 1
2 YYY 0.884058 1
3 DC 0.760563 0.985714
4 DCM 0.760563 0.985714
5 DCP MG 0.638554 0.905405
6 CTP 0.609756 0.90411
7 DUT 0.609756 0.929577
8 DCZ 0.605634 0.847222
9 LDC 0.605634 0.847222
10 TTP 0.55814 0.891892
11 6U4 0.554348 0.921053
12 CDP 0.535714 0.90411
13 DUD 0.52381 0.929577
14 GCQ 0.511364 0.891892
15 8DG 0.505263 0.875
16 TYD 0.477273 0.891892
17 CPA 0.468468 0.85
18 DOC 0.464286 0.957747
19 7XL 0.462366 0.88
20 CXY 0.46 0.88
21 CGP 0.452174 0.841463
22 C2G 0.447917 0.891892
23 CAR 0.447059 0.890411
24 C 0.447059 0.890411
25 C5P 0.447059 0.890411
26 CDM 0.44 0.858974
27 C5G 0.435644 0.855263
28 DTP 0.43299 0.831169
29 8GD 0.43299 0.875
30 DU 0.430233 0.915493
31 UMP 0.430233 0.915493
32 DGT 0.43 0.848101
33 CDC 0.43 0.77381
34 DG DC 0.416 0.851852
35 TLO 0.415842 0.844156
36 DUP 0.414894 0.90411
37 UTP 0.413043 0.849315
38 0FX 0.411215 0.835443
39 8DD 0.41 0.835443
40 T3F 0.40566 0.835443
41 T3Q 0.40566 0.835443
42 C3P 0.402299 0.876712
43 DDN 0.402299 0.915493
44 C2P 0.402299 0.916667
45 DC DG 0.4 0.819277
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PKK; Ligand: DCP; Similar sites found: 155
This union binding pocket(no: 1) in the query (biounit: 1pkk.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.006478 0.46382 None
2 3TA2 ATP 0.002306 0.40577 None
3 1A5Z OXM 0.00145 0.47005 1.47059
4 2AEB ABH 0.0007994 0.42132 1.47059
5 2F2U M77 0.006833 0.40396 1.47059
6 1Q3P GLU ALA GLN THR ARG LEU 0.001534 0.43503 1.83486
7 1A8S PPI 0.002614 0.41806 1.96078
8 1O9U ADZ 0.02872 0.41289 1.96078
9 2J5S KTA 0.001842 0.40423 1.96078
10 2BZ1 TAU 0.01139 0.45016 2.04082
11 2ZO9 MLI 0.0005283 0.44511 2.45098
12 4M7F BM3 0.001611 0.43989 2.45098
13 1EDO NAP 0.002402 0.43291 2.45098
14 4IVG ANP 0.00144 0.42902 2.45098
15 1B74 DGN 0.01159 0.42604 2.45098
16 1ZFJ IMP 0.009323 0.4221 2.45098
17 1RZM E4P 0.02205 0.40655 2.45098
18 4LHM AZZ 0.0142 0.40476 2.45098
19 3PNA CMP 0.0071 0.40785 2.5974
20 2BOI MFU 0.009969 0.40648 2.65487
21 1Y1A GSH 0.01624 0.44323 2.73224
22 1YBH FAD 0.003461 0.43501 2.94118
23 3RO7 TDR 0.004809 0.43292 2.94118
24 4CMF PXG 0.001419 0.42926 2.94118
25 1OTH PAO 0.001006 0.41594 2.94118
26 3FS8 ACO 0.008597 0.41554 2.94118
27 2X61 CH 0.001486 0.41157 2.94118
28 3FS8 TDR 0.0105 0.41055 2.94118
29 3U1T MLI 0.01912 0.40948 2.94118
30 2NZ2 ASP 0.008716 0.40895 2.94118
31 3LTW HLZ 0.0185 0.40472 2.94118
32 1V6A TRE 0.01495 0.40379 2.94118
33 2NX1 PEP 0.002017 0.40022 2.94118
34 1NU4 MLA 0.01868 0.43814 3.09278
35 1QJC PNS 0.006118 0.4084 3.16456
36 1NXJ TLA 0.00008406 0.45818 3.27869
37 3F81 STT 0.01349 0.42969 3.27869
38 1NXJ GLV 0.007281 0.4074 3.27869
39 2BLE 5GP 0.00179 0.43209 3.43137
40 1MVN PCO 0.006258 0.41029 3.43137
41 3MAG 3MA 0.04514 0.40921 3.43137
42 1D3V ABH 0.0009578 0.40761 3.43137
43 2OFD NGA 0.01005 0.41676 3.52113
44 3H86 AP5 0.0009746 0.43185 3.64583
45 3I8T LBT 0.003013 0.42843 3.65854
46 2O66 FLC 0.01502 0.40369 3.7037
47 1BTN I3P 0.0003173 0.54079 3.77358
48 1Z42 HBA 0.001253 0.50643 3.92157
49 2ZWS PLM 0.006077 0.46536 3.92157
50 1Z44 NPO 0.007738 0.45952 3.92157
51 1X1T NAD 0.005477 0.42068 3.92157
52 3FPZ AHZ 0.01265 0.41019 3.92157
53 2VQ5 HBA 0.006813 0.43056 3.9801
54 2VQ5 LDP 0.01998 0.42097 3.9801
55 3NOJ PYR 0.001774 0.44111 4.20168
56 1H8G CHT 0.02031 0.43611 4.21053
57 1RYI GOA 0.03818 0.42245 4.41176
58 4KCF AKM 0.003898 0.41348 4.41176
59 1WRA PC 0.02168 0.4069 4.41176
60 1Q3Q ANP 0.008563 0.40565 4.41176
61 1TDF NAP 0.01836 0.40078 4.41176
62 3PJU C2E 0.001831 0.40008 4.41176
63 4C0C WVH 0.001823 0.42077 4.90196
64 1DXY COI 0.0258 0.41528 4.90196
65 3BY8 MLT 0.01123 0.42037 4.92958
66 4Q3F TLA 0.003223 0.43909 5.12821
67 4LO6 SIA GAL 0.0003927 0.49301 5.26316
68 2XBP ATP 0.002399 0.41795 5.30973
69 4B16 NAG 0.02234 0.42565 5.39216
70 4WVH ASP HIS ASP ALA HIS ALA 0.005562 0.41219 5.39216
71 1CKM GTP 0.00655 0.40928 5.39216
72 3P3N AKG 0.01686 0.40655 5.39216
73 2ZJ5 ADP 0.01805 0.40019 5.39216
74 1XX4 BAM 0.00004349 0.51008 5.88235
75 4GQB 0XU 0.0002995 0.4554 5.88235
76 3KPE TM3 0.001591 0.45292 5.88235
77 3VHZ SOG 0.002214 0.43015 5.88235
78 4E28 9MZ 0.005517 0.42854 5.88235
79 3VHZ L2P GLC MAN SGA 0.004428 0.42199 5.88235
80 1EYQ NAR 0.004559 0.41572 5.88235
81 3HZS M0E 0.002121 0.41547 5.88235
82 3ZGE ASP 0.01955 0.41492 5.88235
83 4E28 0MZ 0.009455 0.4125 5.88235
84 2NLI FMN 0.005436 0.40828 5.88235
85 2NLI LAC 0.005436 0.40828 5.88235
86 3TFC PEP 0.009569 0.40723 5.88235
87 1ULE GLA GAL NAG 0.005277 0.44273 6
88 1OGD RIP 0.0125 0.40231 6.10687
89 1Y2W NAG 0.004167 0.43405 6.33803
90 1NF8 BOG 0.0105 0.42174 6.37255
91 2Q3M MLA 0.01962 0.42138 6.37255
92 4G1V FAD 0.01525 0.41324 6.37255
93 1SQ5 ADP 0.003262 0.41201 6.37255
94 1SQ5 PAU 0.01375 0.40057 6.37255
95 3UEC ALA ARG TPO LYS 0.02737 0.4021 6.84932
96 4OYA 1VE 0.00128 0.45693 6.86275
97 3B9Z CO2 0.003646 0.43667 6.86275
98 3ZUY TCH 0.002647 0.42027 6.86275
99 3ZPG 5GP 0.02756 0.41381 6.86275
100 2IYG FMN 0.002001 0.42016 7.25806
101 3OIG NAD 0.003239 0.42261 7.35294
102 3GJB AKG 0.003945 0.41828 7.35294
103 1OFH ADP 0.001412 0.40215 7.35294
104 1JH7 UVC 0.01806 0.40018 7.40741
105 2GJ3 FAD 0.003046 0.43271 7.5
106 1LTH NAD 0.0004944 0.44754 7.84314
107 4O8A 2OP 0.0151 0.42719 7.84314
108 1V5F TPP 0.02091 0.42107 7.84314
109 1V5F FAD 0.02091 0.42107 7.84314
110 1ZED PNP 0.01291 0.41752 7.84314
111 1GPJ CIT 0.003538 0.43726 8.33333
112 3VOZ 04A 0.002398 0.40419 8.33333
113 4NTX AMR 0.01457 0.40185 8.33333
114 3QDY A2G GAL 0.02071 0.4137 8.39161
115 3QDY CBS 0.01618 0.4129 8.39161
116 2JBH 5GP 0.002344 0.42751 8.82353
117 3SQG COM 0.02452 0.42349 8.82353
118 4QCK ASD 0.00005381 0.42258 8.82353
119 3R6K FUC GAL GLA 0.016 0.41312 8.82353
120 2BO4 FLC 0.02739 0.40209 8.82353
121 1ZZ7 S0H 0.007701 0.41122 9.09091
122 4TMK T5A 0.004119 0.44091 9.31373
123 2IMP NAI 0.02029 0.40229 9.31373
124 2WCI GSH 0.008584 0.41434 9.62963
125 1EXB NDP 0.007941 0.41458 9.70874
126 3U7Y FLC 0.003424 0.48137 9.80392
127 3BRE C2E 0.002748 0.44222 9.80392
128 4M5P MLA 0.01373 0.43695 9.80392
129 1T26 NAI 0.003863 0.43617 9.80392
130 1T26 GBD 0.003863 0.43617 9.80392
131 4IAE 1DX 0.002081 0.42285 10.0529
132 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.0007958 0.43782 10.2941
133 5DRN 5CT 0.01066 0.43873 10.7843
134 1T0S BML 0.0003275 0.50147 11.6279
135 2NS1 ADP 0.0005386 0.42711 12.2549
136 4TSK NDP 0.005754 0.41199 12.2549
137 1C0I FAD 0.002518 0.41674 13.7255
138 1C0I BE2 0.002518 0.41674 13.7255
139 4G28 0W8 0.005413 0.41267 13.7255
140 2Q1A 2KT 0.02142 0.40182 13.7255
141 3K3G MMU 0.005083 0.42151 14.2157
142 3NNF AKG 0.01387 0.4104 14.2157
143 3TO7 COA 0.003813 0.40348 14.2157
144 3MB5 SAM 0.001933 0.42443 15.1961
145 4HZO COA 0.003881 0.42379 15.6863
146 4CCN OGA 0.01269 0.41216 17.1569
147 1H2M OGA 0.02278 0.4006 17.3077
148 2GWD GLU 0.01027 0.40128 17.6471
149 4RJK PYR 0.006384 0.4387 19.1176
150 4WBD CIT 0.003735 0.45004 19.6078
151 1H16 DTL 0.009629 0.43715 20.5882
152 1H16 PYR 0.0108 0.42755 20.5882
153 1SS4 CIT 0.009178 0.473 28.1046
154 1SS4 GSH 0.01951 0.43456 28.1046
155 1XS1 DUT 0.001054 0.46312 48.1865
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