Receptor
PDB id Resolution Class Description Source Keywords
2QXX 2 Å EC: 3.5.4.13 BIFUNCTIONAL DCTP DEAMINASE: DUTPASE FROM MYCOBACTERIUM TUBE IN COMPLEX WITH DTTP MYCOBACTERIUM TUBERCULOSIS DISTORTED BETA BARREL HYDROLASE NUCLEOTIDE METABOLISM
Ref.: MECHANISM OF DTTP INHIBITION OF THE BIFUNCTIONAL DC DEAMINASE:DUTPASE ENCODED BY MYCOBACTERIUM TUBERCUL J.MOL.BIOL. V. 376 554 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:203;
B:203;
B:204;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
238.278 C10 H22 O6 C(COC...
MG A:202;
B:202;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
TTP A:201;
B:201;
Valid;
Valid;
none;
none;
submit data
482.168 C10 H17 N2 O14 P3 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QXX 2 Å EC: 3.5.4.13 BIFUNCTIONAL DCTP DEAMINASE: DUTPASE FROM MYCOBACTERIUM TUBE IN COMPLEX WITH DTTP MYCOBACTERIUM TUBERCULOSIS DISTORTED BETA BARREL HYDROLASE NUCLEOTIDE METABOLISM
Ref.: MECHANISM OF DTTP INHIBITION OF THE BIFUNCTIONAL DC DEAMINASE:DUTPASE ENCODED BY MYCOBACTERIUM TUBERCUL J.MOL.BIOL. V. 376 554 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2QXX - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2QXX - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2V9X - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
2 1XS1 - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
3 1XS6 - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
4 2QXX - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
5 4XJC - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TTP; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 TTP 1 1
2 TYD 0.884058 1
3 TMP 0.760563 0.985714
4 TLO 0.722892 0.945205
5 DAU 0.701149 0.932432
6 TRH 0.689655 0.932432
7 1JB 0.689655 0.932432
8 18T 0.689655 0.932432
9 3R2 0.689655 0.92
10 TDX 0.689655 0.945205
11 T3Q 0.674157 0.907895
12 T3F 0.674157 0.907895
13 DWN 0.674157 0.907895
14 3YN 0.674157 0.932432
15 T46 0.666667 0.932432
16 0N2 0.666667 0.896104
17 MMF 0.659341 0.907895
18 0FX 0.659341 0.907895
19 QDM 0.645161 0.896104
20 FNF 0.638298 0.92
21 1YF 0.638298 0.92
22 JHZ 0.638298 0.884615
23 AKM 0.638298 0.886076
24 4TG 0.631579 0.92
25 D3T 0.62963 0.971831
26 TBD 0.62963 0.958904
27 DUT 0.62963 0.957143
28 T5A 0.61165 0.841463
29 LLT 0.605634 0.873239
30 THM 0.605634 0.873239
31 ATY 0.6 0.945205
32 QUH 0.588235 0.907895
33 FUH 0.588235 0.907895
34 AZD 0.586207 0.907895
35 UFP 0.56962 0.905405
36 0DN 0.567568 0.833333
37 DCP 0.55814 0.891892
38 5HU 0.54321 0.971831
39 BRU 0.54321 0.905405
40 DUD 0.542169 0.957143
41 DT DT DT DT DT 0.541667 0.945205
42 DT DT PST 0.540816 0.881579
43 5IU 0.536585 0.905405
44 FDM 0.536585 0.918919
45 NYM 0.536585 0.958333
46 ABT 0.531915 0.884615
47 T3P 0.531646 0.943662
48 THP 0.53012 0.971429
49 D4T 0.528736 0.928571
50 6U4 0.521277 0.848101
51 ATM 0.517241 0.894737
52 TQP 0.512605 0.864198
53 7SG 0.512605 0.864198
54 TXS 0.512195 0.789474
55 TPE 0.510204 0.894737
56 T4K 0.508333 0.853659
57 T5K 0.508333 0.853659
58 BVP 0.5 0.944444
59 T3S 0.5 0.789474
60 8DG 0.489583 0.829268
61 YYY 0.477273 0.891892
62 2DT 0.47561 0.957747
63 DT DT DT 0.473118 0.878378
64 4TA 0.469565 0.807229
65 DT ME6 DT 0.468468 0.87013
66 D4D 0.449438 0.928571
67 DU 0.447059 0.942857
68 UMP 0.447059 0.942857
69 AZZ 0.447059 0.779221
70 DUP 0.430108 0.930556
71 UTP 0.428571 0.875
72 8DD 0.424242 0.8125
73 WMJ 0.42 0.761905
74 DDN 0.418605 0.942857
75 8GD 0.418367 0.829268
76 DGT 0.415842 0.759036
77 UC5 0.406593 0.943662
78 ID2 0.402439 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QXX; Ligand: TTP; Similar sites found: 160
This union binding pocket(no: 1) in the query (biounit: 2qxx.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BTN I3P 0.00008343 0.60041 None
2 4JCA CIT 0.003321 0.48671 None
3 3S9K CIT 0.01567 0.46538 None
4 1UO4 PIH 0.00895 0.46285 None
5 3BY8 MLT 0.004978 0.45356 None
6 1UO5 PIH 0.02817 0.44295 None
7 1ECM TSA 0.002828 0.44136 None
8 4PNO U5P 0.001516 0.43783 None
9 2JBH 5GP 0.005476 0.42897 None
10 3R51 MMA 0.03294 0.4245 None
11 1NU4 MLA 0.01279 0.41302 None
12 3QDT A2G GAL 0.0007847 0.5015 1.3986
13 3QDY A2G GAL 0.001265 0.49093 1.3986
14 3QDY CBS 0.005217 0.45256 1.3986
15 1FW1 GSH 0.000923 0.44636 1.57895
16 1S8F GDP 0.002283 0.43078 1.69492
17 5DRN 5CT 0.01933 0.44047 1.86047
18 1ULE GLA GAL NAG 0.003656 0.46741 2
19 1C3M MAN MAN 0.01677 0.42852 2.04082
20 2F2U M77 0.01578 0.40494 2.10526
21 1Y2W NAG 0.01174 0.42943 2.11268
22 1TV5 N8E 0.0008504 0.43414 2.25734
23 1TV5 ORO 0.005746 0.40909 2.25734
24 1TV5 A26 0.003357 0.40203 2.25734
25 1RZM E4P 0.003178 0.46315 2.63158
26 2QCX PF1 0.006659 0.43547 2.63158
27 4M7F BM3 0.009225 0.42388 2.63158
28 1I2B USQ 0.002378 0.42183 2.63158
29 1I2B NAD 0.002378 0.42183 2.63158
30 1I2B UPG 0.002378 0.42183 2.63158
31 2IMP NAI 0.001012 0.4169 2.63158
32 4GO7 THR 0.0095 0.41422 2.63158
33 3UEC ALA ARG TPO LYS 0.005928 0.44983 2.73973
34 2W3L DRO 0.01517 0.44256 2.77778
35 3O2K QRP 0.004988 0.42598 3.15789
36 3PLN U5P 0.009251 0.42383 3.15789
37 3O2K DST 0.01608 0.41309 3.15789
38 3RO7 TDR 0.003539 0.40717 3.15789
39 3LTW HLZ 0.03539 0.40645 3.15789
40 4BPM GSH 0.0002928 0.42663 3.37079
41 4N7C AEF 0.03689 0.4105 3.40909
42 2Q8H TF4 0.02064 0.4354 3.68421
43 2NVK NAP 0.01237 0.4182 3.68421
44 1EXB NDP 0.0008433 0.41547 3.68421
45 1FX8 BOG 0.003563 0.41507 3.68421
46 4PB2 5UD 0.00397 0.40962 3.68421
47 4NZ6 DGL 0.02606 0.40649 3.68421
48 1G8S MET 0.03915 0.40433 3.68421
49 1F1V DHY 0.02046 0.40415 3.68421
50 4IXW IXW 0.02202 0.40275 3.68421
51 4N02 FNR 0.0009093 0.40236 3.68421
52 2IMG MLT 0.0123 0.42692 3.97351
53 4OZJ ADP 0.0001427 0.42564 4.1958
54 1PEA ACM 0.001574 0.48609 4.21053
55 3ZPG 5GP 0.02296 0.43292 4.21053
56 4QCK ASD 0.0002341 0.42971 4.21053
57 4Q3S X7A 0.0002163 0.4254 4.21053
58 4MOB ADP 0.00216 0.42529 4.21053
59 1H0C AOA 0.0248 0.4191 4.21053
60 4NAO AKG 0.04889 0.40436 4.21053
61 2ZO9 MLI 0.000899 0.45446 4.73684
62 2QF7 COA 0.006845 0.41186 4.73684
63 1JQ5 NAD 0.01127 0.40121 4.73684
64 1JH7 UVC 0.01506 0.41912 4.7619
65 2FR6 URI 0.0007821 0.43547 4.79452
66 2V5E SCR 0.04588 0.42316 4.9505
67 3NOJ PYR 0.001213 0.46622 5.26316
68 3P7I P7I 0.008518 0.42543 5.26316
69 3SHR CMP 0.005285 0.42492 5.26316
70 4KQL 1SG 0.0004112 0.41887 5.26316
71 4JWX 1N4 0.01263 0.41779 5.26316
72 1XE7 GUN 0.04961 0.41488 5.26316
73 2IZ1 ATR 0.03042 0.40962 5.26316
74 1YBH FAD 0.003235 0.40486 5.26316
75 4OYA 1VE 0.005692 0.40208 5.26316
76 3FS8 ACO 0.004041 0.40084 5.26316
77 2QLX RM4 0.02653 0.41765 5.55556
78 2OFE NAG 0.01525 0.424 5.6338
79 1XX4 BAM 0.00006498 0.52362 5.78947
80 2ZWS PLM 0.01198 0.46464 5.78947
81 1K4M CIT 0.01029 0.43253 5.78947
82 2Y7P SAL 0.008933 0.42451 5.78947
83 4B9E FAH 0.01944 0.42435 5.78947
84 3BRE C2E 0.01745 0.4212 5.78947
85 2WL9 MBD 0.0007728 0.41661 5.78947
86 4WVH ASP HIS ASP ALA HIS ALA 0.01188 0.41442 5.78947
87 3DG6 MUC 0.0112 0.40336 5.78947
88 1WKL ATP 0.002284 0.41843 5.83942
89 1WKL ADP 0.002423 0.41749 5.83942
90 1Q11 TYE 0.02875 0.40175 5.91398
91 1GU3 BGC BGC BGC BGC BGC 0.02022 0.40863 6.04027
92 1Z44 NPO 0.00924 0.4712 6.31579
93 2JFV FLC 0.007421 0.43892 6.31579
94 1Y9Q MED 0.009505 0.4338 6.31579
95 3QV9 QV7 0.008166 0.43138 6.31579
96 1A8S PPI 0.006391 0.41926 6.31579
97 4E28 0MZ 0.02892 0.40598 6.31579
98 2RCN GDP 0.01603 0.40465 6.31579
99 4TMK T5A 0.006397 0.40432 6.31579
100 1Z48 FMN 0.008543 0.40431 6.31579
101 3DUR KDO 0.01573 0.41825 6.61157
102 2XDQ MGX 0.003126 0.47904 6.84211
103 1A5Z OXM 0.003186 0.47047 6.84211
104 4RJK PYR 0.03153 0.41942 6.84211
105 1A5Z FBP 0.002901 0.41099 6.84211
106 2BJK NAD 0.0008851 0.40313 6.84211
107 1QO0 BMD 0.04551 0.40116 6.84211
108 2BOI MFU 0.0207 0.40817 7.07965
109 3NGU ADP 0.008983 0.40717 7.28477
110 4M5P MLA 0.001539 0.50519 7.36842
111 3TKA CTN 0.03213 0.428 7.36842
112 4M5P 23W 0.02339 0.42613 7.36842
113 2Q09 DI6 0.0192 0.40535 7.36842
114 1ZJ6 G3D 0.01643 0.40035 7.48663
115 1ON3 DXX 0.003401 0.40132 7.89474
116 1WGC SIA GAL BGC 0.04855 0.42177 8.18713
117 3F81 STT 0.04102 0.4135 8.19672
118 4NTX AMR 0.006083 0.43456 8.33333
119 3P3N AKG 0.02285 0.41559 8.42105
120 2YP9 SIA CMO 0.004379 0.41359 8.42105
121 2J5S KTA 0.003915 0.40985 8.42105
122 4M51 BEZ 0.008216 0.44945 8.94737
123 1ZZ7 S0H 0.01607 0.4131 8.94737
124 1F5F DHT 0.006402 0.40549 8.94737
125 3MD0 GDP 0.02058 0.40404 8.94737
126 1T0S BML 0.03429 0.41754 9.30233
127 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.0007998 0.4017 9.47368
128 2IYG FMN 0.007975 0.4132 9.67742
129 3RF4 FUN 0.02341 0.40577 10.3448
130 2NZ2 ASP 0.006864 0.42961 10.5263
131 1T10 F6P 0.01354 0.42126 10.5263
132 2Z9V PXM 0.01122 0.42009 10.5263
133 3D2Y AH0 ALA FGA LYS 0.004475 0.40772 10.5263
134 3KMT SAH 0.009974 0.40536 10.9244
135 3MAG 3MA 0.005372 0.47514 11.0526
136 2WGC SIA GAL BGC 0.03098 0.44053 11.1111
137 2HHP FLC 0.0274 0.40981 11.5789
138 1E5F PLP 0.007611 0.40625 11.5789
139 4F8L GAL 0.002678 0.5024 12.4138
140 3V0H I3P 0.01758 0.41343 12.6316
141 1CKM GTP 0.01544 0.40947 12.6316
142 3SJ0 DXC 0.01232 0.43416 12.6761
143 2ZJ5 ADP 0.0193 0.41414 13.1579
144 3KPE TM3 0.001409 0.47319 13.7255
145 1SS4 GSH 0.0007612 0.54238 14.3791
146 1SS4 CIT 0.01578 0.43813 14.3791
147 3K3G MMU 0.0004779 0.48449 15.2632
148 2YLD CMO 0.003188 0.45636 15.748
149 2O66 FLC 0.02468 0.40919 17.037
150 1GJW GLC 0.01576 0.42887 17.3684
151 2Q1A 2KT 0.0005164 0.42971 20
152 2WE0 UMP 0.005842 0.42858 22.1053
153 3I0O SMI 0.01535 0.41874 22.1053
154 2D4N DUP 0.00000000002749 0.53729 23.0263
155 2PY4 DUP 0.0004972 0.44884 24.1379
156 1F7K UMP 0.00009627 0.50944 30.8824
157 1DUC DUD 0.000309 0.49737 31.3433
158 1RN8 DUP 0.0006255 0.47061 31.5789
159 2C5S AMP 0.01341 0.41213 35.7895
160 2FYU FDN 0.006107 0.40276 43.2099
Pocket No.: 2; Query (leader) PDB : 2QXX; Ligand: TTP; Similar sites found: 54
This union binding pocket(no: 2) in the query (biounit: 2qxx.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4EXO PYR 0.01414 0.43893 None
2 4F4S EFO 0.03338 0.4003 None
3 1TUV VK3 0.01009 0.4536 1.75439
4 1MZV AMP 0.007449 0.42029 2.63158
5 1QD0 RR6 0.01264 0.4066 3.125
6 3ZF8 GDP 0.004545 0.42935 3.15789
7 1V6A TRE 0.009876 0.42918 3.15789
8 4COQ SAN 0.02125 0.41862 3.15789
9 2NLI LAC 0.001022 0.40228 3.15789
10 2C2A ADP 0.008949 0.40162 3.15789
11 1C1L GAL BGC 0.04497 0.40763 3.64964
12 2Q28 ADP 0.002481 0.41516 3.68421
13 3NJQ NJQ 0.001363 0.40416 3.68421
14 1YOA FMN 0.03919 0.43598 3.77358
15 1W3R PYR 0.0156 0.43673 4.16667
16 1I0Z OXM 0.02756 0.43016 4.21053
17 2B6N ALA PRO THR 0.02049 0.42704 4.21053
18 1EDO NAP 0.0006521 0.41373 4.21053
19 2IMF TOM 0.001198 0.41224 4.21053
20 2IMF GSH 0.001198 0.41224 4.21053
21 1T26 GBD 0.002163 0.41007 4.21053
22 1T26 NAI 0.002163 0.41007 4.21053
23 1SQ5 ADP 0.01267 0.40655 4.21053
24 5RHN 8BR 0.01107 0.40154 4.34783
25 2Q37 3AL 0.005566 0.44071 4.41989
26 1Y42 TYR 0.01605 0.41467 4.73684
27 1RP0 AHZ 0.000654 0.41369 4.73684
28 4K30 NLG 0.01566 0.40663 5
29 3CQ5 PMP 0.01085 0.4177 5.26316
30 3FPZ AHZ 0.0008536 0.41554 5.26316
31 3KJQ B94 0.01067 0.40963 5.26316
32 3JQ3 ADP 0.004195 0.43082 5.78947
33 1B5E DCM 0.02483 0.40199 6.31579
34 2WCI GSH 0.01444 0.42153 6.66667
35 2Y6P CTP 0.008517 0.41783 6.84211
36 2PP3 LGT 0.000904 0.40818 6.84211
37 2GJN FMN 0.0009811 0.4118 7.36842
38 1LNX URI 0.001606 0.45948 7.40741
39 1J2Z SOG 0.002744 0.42306 7.89474
40 2WA4 069 0.005662 0.42093 8.42105
41 4C6F DOR 0.005053 0.42741 8.94737
42 4C6F NCD 0.005053 0.42741 8.94737
43 4A8H PUW 0.0003075 0.41297 8.94737
44 3SIX GDP 0.01765 0.40062 8.94737
45 4DN8 BMA 0.0003371 0.50461 8.97436
46 2EB5 OXL 0.01052 0.4333 9.47368
47 1YRX FMN 0.0109 0.40543 9.91736
48 4IMG NGF 0.005991 0.40137 10.5263
49 2VDJ HSE 0.03357 0.41949 11.0526
50 3GTD MLI 0.03103 0.40604 15.2632
51 1H8G CHT 0.03343 0.44006 21.0526
52 3F4F UMP 0.01052 0.40606 22.1557
53 3P48 DUP 0.01918 0.40093 25.1701
54 2Y7G AAE 0.00678 0.40983 27.8947
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