Receptor
PDB id Resolution Class Description Source Keywords
1HK8 2.45 Å EC: 1.17.4.2 STRUCTURAL BASIS FOR ALLOSTERIC SUBSTRATE SPECIFICITY REGULATION IN CLASS III RIBONUCLEOTIDE REDUCTASES: N RDD IN COMPLEX WITH DGTP BACTERIOPHAGE T4 OXIDOREDUCTASE REDUCTASE ALLOSTERIC REGULATION SUBSTRATE SPECIFICITY
Ref.: A METAL-BINDING SITE IN THE CATALYTIC SUBUNIT OF ANAEROBIC RIBONUCLEOTIDE REDUCTASE. PROC.NATL.ACAD.SCI.USA V. 100 3826 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DGT A:1588;
A:1587;
Valid;
Valid;
none;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc2...
MN A:1590;
Invalid;
none;
submit data
54.938 Mn [Mn+2...
ZN A:1589;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1HK8 2.45 Å EC: 1.17.4.2 STRUCTURAL BASIS FOR ALLOSTERIC SUBSTRATE SPECIFICITY REGULATION IN CLASS III RIBONUCLEOTIDE REDUCTASES: N RDD IN COMPLEX WITH DGTP BACTERIOPHAGE T4 OXIDOREDUCTASE REDUCTASE ALLOSTERIC REGULATION SUBSTRATE SPECIFICITY
Ref.: A METAL-BINDING SITE IN THE CATALYTIC SUBUNIT OF ANAEROBIC RIBONUCLEOTIDE REDUCTASE. PROC.NATL.ACAD.SCI.USA V. 100 3826 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1H78 - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
2 1HK8 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1H78 - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
2 1HK8 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1H78 - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
2 1HK8 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DGT; Similar ligands found: 103
No: Ligand ECFP6 Tc MDL keys Tc
1 DGT 1 1
2 DGI 0.897436 1
3 DGP 0.775 0.986842
4 DG 0.775 0.986842
5 GH3 0.673913 0.948052
6 GTP 0.659341 0.923077
7 DG DG 0.639175 0.91358
8 0O2 0.622449 0.935065
9 CGP 0.6 0.914634
10 GP3 0.597826 0.9
11 GDP 0.591398 0.923077
12 G3D 0.561224 0.935065
13 GSP 0.561224 0.878049
14 DTP 0.557895 0.909091
15 GAV 0.55 0.888889
16 G4P 0.55 0.935065
17 DC DG 0.53913 0.891566
18 GNH 0.536082 0.911392
19 G1R 0.535354 0.911392
20 G2R 0.533981 0.961538
21 GNP 0.53 0.9
22 5GP 0.521277 0.910256
23 G 0.521277 0.910256
24 GCP 0.52 0.924051
25 GPX 0.514563 0.922078
26 GPD 0.513514 0.902439
27 G5P 0.509091 0.9
28 GTG 0.504587 0.86747
29 G3A 0.5 0.9
30 G2P 0.5 0.936709
31 GDC 0.495413 0.888889
32 GKE 0.495413 0.888889
33 GDD 0.495413 0.888889
34 GMV 0.49505 0.9
35 DI 0.494737 0.960526
36 6CK 0.486486 0.86747
37 DAT 0.484536 0.909091
38 Y9Z 0.481818 0.880952
39 GP2 0.48 0.936709
40 JB2 0.477876 0.888889
41 GDR 0.477477 0.888889
42 GFB 0.477477 0.888889
43 GPG 0.472222 0.888889
44 GDP MG 0.470588 0.853659
45 DU DU DU DU BRU DG DU 0.469697 0.840909
46 3GP 0.46875 0.897436
47 2GP 0.46875 0.935065
48 GDP BEF 0.466019 0.833333
49 ALF 5GP 0.466019 0.823529
50 GKD 0.464912 0.888889
51 GCP G 0.462264 0.864198
52 BGO 0.462185 0.878049
53 8DG 0.461538 0.857143
54 GDX 0.46087 0.9
55 P2G 0.459184 0.860759
56 MGP 0.456311 0.888889
57 JB3 0.453782 0.878049
58 GDP ALF 0.453704 0.823529
59 BEF GDP 0.45283 0.823529
60 GTP MG 0.45283 0.853659
61 6G0 0.451923 0.888889
62 CAG 0.451613 0.818182
63 GMP 0.450549 0.810127
64 P1G 0.45 0.873418
65 NGD 0.45 0.888889
66 YGP 0.446429 0.835294
67 3PD UM3 0.446281 0.86747
68 G1G 0.444444 0.857143
69 DG DC 0.44186 0.925926
70 GDP AF3 0.440367 0.823529
71 N5P 0.439252 0.75
72 DUT 0.438776 0.7875
73 DG DA DC DG 0.43662 0.880952
74 01G 0.433628 0.903614
75 DA DC DG DA 0.433566 0.880952
76 TPG 0.430769 0.782609
77 DCP 0.43 0.848101
78 G G 0.428571 0.864198
79 CF2 0.428571 0.802326
80 GGM 0.427419 0.857143
81 2MD 0.427419 0.827586
82 U2G 0.42623 0.86747
83 CG2 0.419355 0.86747
84 MGD 0.417323 0.827586
85 DG DT DC 0.416667 0.850575
86 TTP 0.415842 0.759036
87 MD1 0.415385 0.848837
88 PGD 0.415385 0.857143
89 G G U 0.415254 0.8875
90 DA DU DG DA 0.414634 0.835294
91 FEG 0.414634 0.858824
92 ZGP 0.41129 0.848837
93 DDS 0.409524 0.858974
94 3AT 0.409524 0.871795
95 DBG 0.409091 0.878049
96 3ZE 0.407767 0.886076
97 6U4 0.407407 0.853659
98 GDP 7MG 0.40678 0.843373
99 GPC 0.40625 0.816092
100 SGP 0.401961 0.807229
101 7D4 0.401961 0.814815
102 AGO 0.401575 0.86747
103 DC DG DA DC 0.401408 0.902439
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1HK8; Ligand: DGT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1hk8.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1HK8; Ligand: DGT; Similar sites found: 123
This union binding pocket(no: 2) in the query (biounit: 1hk8.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZWS PLM 0.001086 0.49879 0.826446
2 4MRP GSH 0.04347 0.40471 0.826446
3 2WR1 NAG 0.003399 0.40224 1.37525
4 4RJK PYR 0.01922 0.40845 1.75131
5 1DXY COI 0.02779 0.40695 1.8018
6 2Q1S NAI 0.01059 0.4051 1.85676
7 4USQ FAD 0.0006133 0.44248 1.93906
8 4LHM AZZ 0.01073 0.40298 2.04545
9 1GJW GLC 0.001355 0.45536 2.14876
10 2DWU DGL 0.001021 0.43405 2.17391
11 2XK9 XK9 0.008002 0.40072 2.17391
12 2BLE 5GP 0.02322 0.40203 2.17984
13 1M5B BN1 0.02411 0.40007 2.28137
14 2AMV BIN 0.01707 0.40185 2.31405
15 1HDR NAD 0.00501 0.42212 2.45902
16 1IUP ALQ 0.003388 0.40962 2.48227
17 1YBH FAD 0.03395 0.4069 2.54237
18 4OYA 1VE 0.04949 0.404 2.55319
19 4M5P MLA 0.006434 0.44711 2.7027
20 4M5P 23W 0.01667 0.41141 2.7027
21 4M51 BEZ 0.01901 0.40867 2.8103
22 3CQD ATP 0.007714 0.4046 2.91262
23 1C1L GAL BGC 0.0148 0.40776 2.91971
24 3FS8 ACO 0.03057 0.40793 2.9304
25 1MZV AMP 0.005568 0.40007 2.97872
26 4B9E FAH 0.001366 0.4552 2.99003
27 1P72 ADP 0.005165 0.40419 2.99401
28 1SSQ CYS 0.007086 0.41409 2.99625
29 4AAW R84 0.005533 0.41958 3.05011
30 1XVV CCQ 0.01016 0.40206 3.18627
31 1F8F NAD 0.02073 0.40137 3.2345
32 1MDZ DCS 0.00666 0.40255 3.30789
33 2VJJ RAM GLC GAL NAG NAG GLC 0.007279 0.41613 3.33333
34 1LDM NAD 0.02513 0.40309 3.34347
35 3ZPG 5GP 0.00595 0.44039 3.40314
36 2XVE FAD 0.0006327 0.46683 3.44828
37 3WE0 FAD 0.01062 0.40504 3.44828
38 1HEX NAD 0.004177 0.40352 3.47826
39 2CKM AA7 0.008784 0.40641 3.49908
40 1T8U UAP SGN IDS SGN 0.0009377 0.44047 3.67647
41 2WCI GSH 0.00436 0.41966 3.7037
42 3BHO B4P 0.04094 0.40501 3.84615
43 2BJK NAD 0.0197 0.4012 3.87597
44 2OD9 A1R NCA 0.001299 0.42491 3.8961
45 3CKJ CIT 0.002887 0.40787 3.95137
46 2ZJ5 ADP 0.006609 0.41196 3.96694
47 1Z44 NPO 0.04749 0.40886 4.14201
48 4JCA CIT 0.002558 0.44963 4.19162
49 1Y2W NAG 0.003085 0.43226 4.22535
50 2Q8H TF4 0.01839 0.41595 4.4226
51 1R6D NAD 0.00363 0.43091 4.45104
52 1R6D DAU 0.003467 0.43091 4.45104
53 4HA6 FAD 0.006872 0.41239 4.52756
54 1O9U ADZ 0.0007435 0.48525 4.57143
55 3EE4 MYR 0.002617 0.40104 4.64396
56 2YLD CMO 0.01948 0.41272 4.72441
57 4E1N TQX 0.0002451 0.43908 4.81928
58 3QDY A2G GAL 0.004385 0.43913 4.8951
59 3QDT A2G GAL 0.004628 0.43801 4.8951
60 3QDY CBS 0.007514 0.42129 4.8951
61 4W6Z 8ID 0.008305 0.40232 4.89914
62 2E2R 2OH 0.00499 0.40841 4.91803
63 1PEA ACM 0.01281 0.41689 4.93506
64 4JGP PYR 0.02486 0.40234 5.06912
65 1NU4 MLA 0.006229 0.44784 5.15464
66 3N7S 3N7 0.02783 0.40491 5.20833
67 3MAG 3MA 0.03329 0.40976 5.21173
68 5OCA 9QZ 0.005078 0.45485 5.46218
69 4I90 CHT 0.008044 0.42436 5.61056
70 1QO0 BMD 0.01102 0.40784 5.61225
71 3RV5 DXC 0.01184 0.42414 5.61798
72 1YOA FMN 0.003107 0.4739 5.66038
73 2XDQ MGX 0.02118 0.41287 5.67515
74 4FDV 0UK 0.001418 0.42627 5.74163
75 1Y7P RIP 0.003523 0.44366 5.8296
76 1SS4 GSH 0.001722 0.4963 5.88235
77 1XX4 BAM 0.01447 0.43674 6.13027
78 1LNX URI 0.001801 0.42992 6.17284
79 1GU3 BGC BGC BGC BGC BGC 0.009098 0.40097 6.71141
80 1SC3 MLI 0.001044 0.4688 6.74157
81 4COQ SAN 0.006183 0.41894 6.88259
82 2V5E SCR 0.001954 0.4844 6.93069
83 4E28 9MZ 0.01111 0.40768 7.07692
84 2BOI MFU 0.003481 0.41815 7.07965
85 1U7Z PMT 0.006455 0.40305 7.07965
86 3TKA CTN 0.01004 0.45478 7.20461
87 3FSY SCA 0.008448 0.40257 7.53012
88 1Y1A GSH 0.01421 0.44261 7.65027
89 3LZW NAP 0.02322 0.40139 7.83133
90 4F4S EFO 0.01685 0.40748 7.89474
91 1T0S BML 0.0159 0.4124 8.13953
92 1I2B USQ 0.005233 0.42534 8.16832
93 1I2B NAD 0.005233 0.42534 8.16832
94 1I2B UPG 0.005233 0.42534 8.16832
95 3BFF FPM 0.0004181 0.41773 8.39695
96 1UO4 PIH 0.0001363 0.53402 8.82353
97 1UO5 PIH 0.04211 0.40398 8.82353
98 3UEC ALA ARG TPO LYS 0.0007711 0.46657 8.90411
99 3VHZ L2P GLC MAN SGA 0.01911 0.41128 9.16031
100 3VHZ SOG 0.01828 0.40948 9.16031
101 3F81 STT 0.008272 0.43327 9.28962
102 3F8C HT1 0.005992 0.41378 9.52381
103 4CS9 AMP 0.01345 0.41323 9.52381
104 1MVN PCO 0.01935 0.4036 9.56938
105 1I0B PEL 0.006845 0.43473 9.63855
106 2OFE NAG 0.007731 0.41465 9.85915
107 2YVF NAD 0.01413 0.4121 10.049
108 2YVF FAD 0.0215 0.40403 10.049
109 1XMY ROL 0.01663 0.4034 10.5528
110 1V35 NAI 0.008713 0.40655 10.6383
111 3S9K CIT 0.02082 0.4355 11.0169
112 3TCT 3MI 0.01183 0.40969 11.0236
113 2F01 BTN 0.02654 0.4027 11.811
114 2VWA PTY 0.0005768 0.48243 11.8812
115 3R51 MMA 0.0111 0.4269 12.5
116 2Y69 CHD 0.03335 0.40237 12.8571
117 2WGC SIA GAL BGC 0.01203 0.44176 12.8655
118 1WGC SIA GAL BGC 0.02804 0.41369 12.8655
119 3DDC GNP 0.00326 0.40444 14.1104
120 1BTN I3P 0.00006235 0.57809 14.1509
121 3E5P PPI 0.008026 0.44318 15.0943
122 1H8P PC 0.02434 0.40039 17.4312
123 3KYQ DPV 0.01857 0.40532 18.593
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