-->
Receptor
PDB id Resolution Class Description Source Keywords
1HK8 2.45 Å EC: 1.17.4.2 STRUCTURAL BASIS FOR ALLOSTERIC SUBSTRATE SPECIFICITY REGULA CLASS III RIBONUCLEOTIDE REDUCTASES: NRDD IN COMPLEX WITH D BACTERIOPHAGE T4 OXIDOREDUCTASE REDUCTASE ALLOSTERIC REGULATION SUBSTRATE SPECIFICITY
Ref.: A METAL-BINDING SITE IN THE CATALYTIC SUBUNIT OF AN 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 REGULA CLASS III RIBONUCLEOTIDE REDUCTASES: NRDD IN COMPLEX WITH D BACTERIOPHAGE T4 OXIDOREDUCTASE REDUCTASE ALLOSTERIC REGULATION SUBSTRATE SPECIFICITY
Ref.: A METAL-BINDING SITE IN THE CATALYTIC SUBUNIT OF AN 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: 100
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 GSP 0.561224 0.878049
13 G3D 0.561224 0.935065
14 DTP 0.557895 0.909091
15 HF7 0.556701 0.897436
16 G4P 0.55 0.935065
17 GAV 0.55 0.888889
18 DC DG 0.53913 0.891566
19 GNH 0.536082 0.911392
20 G1R 0.535354 0.911392
21 G2R 0.533981 0.961538
22 9GM 0.53 0.9
23 GNP 0.53 0.9
24 5GP 0.521277 0.910256
25 G 0.521277 0.910256
26 GCP 0.52 0.924051
27 GPX 0.514563 0.922078
28 GPD 0.513514 0.902439
29 G5P 0.509091 0.9
30 GTG 0.504587 0.86747
31 G3A 0.5 0.9
32 G2P 0.5 0.936709
33 GDC 0.495413 0.888889
34 GDD 0.495413 0.888889
35 GKE 0.495413 0.888889
36 GMV 0.49505 0.9
37 DI 0.494737 0.960526
38 6CK 0.486486 0.86747
39 DAT 0.484536 0.909091
40 Y9Z 0.481818 0.880952
41 GP2 0.48 0.936709
42 JB2 0.477876 0.888889
43 GFB 0.477477 0.888889
44 GDR 0.477477 0.888889
45 GPG 0.472222 0.888889
46 3GP 0.46875 0.897436
47 2GP 0.46875 0.935065
48 ALF 5GP 0.466019 0.823529
49 GKD 0.464912 0.888889
50 BGO 0.462185 0.878049
51 8DG 0.461538 0.857143
52 GDX 0.46087 0.9
53 P2G 0.459184 0.860759
54 MGP 0.456311 0.888889
55 JB3 0.453782 0.878049
56 GDP ALF 0.453704 0.823529
57 ALF GDP 0.453704 0.823529
58 6G0 0.451923 0.888889
59 CAG 0.451613 0.818182
60 GMP 0.450549 0.810127
61 NGD 0.45 0.888889
62 P1G 0.45 0.873418
63 YGP 0.446429 0.835294
64 3PD UM3 0.446281 0.86747
65 G1G 0.444444 0.857143
66 DG DC 0.44186 0.925926
67 GCP G 0.441441 0.873418
68 GDP AF3 0.440367 0.823529
69 N5P 0.439252 0.75
70 DUT 0.438776 0.7875
71 DG DA DC DG 0.43662 0.880952
72 01G 0.433628 0.903614
73 C1Z 0.432432 0.935065
74 TPG 0.430769 0.782609
75 DCP 0.43 0.848101
76 CF2 0.428571 0.802326
77 2MD 0.427419 0.827586
78 GGM 0.427419 0.857143
79 U2G 0.42623 0.86747
80 CG2 0.419355 0.86747
81 MGD 0.417323 0.827586
82 TTP 0.415842 0.759036
83 MD1 0.415385 0.848837
84 PGD 0.415385 0.857143
85 DA DU DG DA 0.414634 0.835294
86 FEG 0.414634 0.858824
87 G G 0.413793 0.876543
88 ZGP 0.41129 0.848837
89 DDS 0.409524 0.858974
90 3AT 0.409524 0.871795
91 DBG 0.409091 0.878049
92 3ZE 0.407767 0.886076
93 6U4 0.407407 0.853659
94 GDP 7MG 0.40678 0.843373
95 GPC 0.40625 0.816092
96 DA DC DG DA 0.402685 0.914634
97 SGP 0.401961 0.807229
98 7D4 0.401961 0.814815
99 AGO 0.401575 0.86747
100 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 with APoc: 109
This union binding pocket(no: 1) in the query (biounit: 1hk8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4LY9 1YY 1.32231
2 4LY9 S6P 1.32231
3 4EN4 ATP 1.60256
4 4EN4 GT0 1.60256
5 4EN4 GT1 1.60256
6 4I4B NAD 1.86916
7 4I4B 1CV 1.86916
8 1DB1 VDX 1.9305
9 3GWT 066 1.983
10 5IN3 G1P 1.99501
11 1NQ7 ARL 2.04918
12 1V97 FAD 2.14876
13 1M5B BN1 2.28137
14 5XQL C2E 2.4055
15 3CV7 C2U 2.46154
16 3CV7 NAP 2.46154
17 1TV5 N8E 2.48307
18 3EZ2 ADP 2.51256
19 4DE3 DN8 2.6616
20 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.72109
21 4G86 BNT 2.8169
22 4NZ6 DLY 2.8754
23 1QNF FAD 2.89256
24 2WOR 2AN 3
25 5FVJ ACO 3.01205
26 4UA3 COA 3.09278
27 4IBF 1D5 3.10078
28 5O2N FLC 3.1405
29 1WWZ ACO 3.14465
30 5GUE GGS 3.32326
31 5NTP 98E 3.36134
32 1P9B GDP 3.39367
33 4V1F BQ1 3.48837
34 4V3I ASP LEU THR ARG PRO 3.50195
35 2Q6B HR2 3.62812
36 5I34 GDP 3.62812
37 4AVB ACO 3.9039
38 3WYJ H78 3.95257
39 5J1J ANP 4.21053
40 6CB2 OLC 4.43686
41 2VZZ SCA 4.58716
42 3NB0 G6P 4.6281
43 3WR7 COA 4.70588
44 4B7P 9UN 4.78261
45 4YSW FAD 4.79339
46 4YSW NAI 4.79339
47 2QE4 JJ3 4.83871
48 5LX9 OLB 4.92958
49 5ZM0 FAD 5.30452
50 1NF8 BOG 5.31401
51 5Y8L NAD 5.76271
52 5Y8L HUI 5.76271
53 2B4D COA 5.84795
54 3BFV ADP 5.90406
55 1BOB ACO 5.9375
56 1YRE COA 6.59898
57 4PJT 2YQ 6.75676
58 2BHW NEX 6.89655
59 2BHW XAT 6.89655
60 3FAL LO2 7.02479
61 1LVG ADP 7.07071
62 3L0E G58 7.11462
63 5TDF 7A3 7.40741
64 1DNP FAD 7.64331
65 1TIQ COA 7.77778
66 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 8.08081
67 3K9U ACO 8.1761
68 4I6G FAD 8.20312
69 1H9G COA MYR 8.23045
70 3ZJ0 ACO 8.25243
71 1FIQ FAD 8.57143
72 3KFC 61X 8.69565
73 4OGQ 7PH 8.83721
74 3I59 N6S 9.23695
75 1EXF GLY 9.50413
76 3NRZ FAD 9.83607
77 4RW3 PLM 10.596
78 4RW3 SHV 10.596
79 4QC6 30N 10.6145
80 2CNT COA 10.625
81 5LGA 6VH 10.6667
82 2D5X L35 10.9589
83 4ZVV GN0 11.1446
84 4ZVV NAD 11.1446
85 3IPQ 965 12
86 3R96 ACO 12.234
87 3R96 AMP 12.234
88 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 12.2449
89 5NI5 8YB 12.8472
90 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 12.9707
91 6ESN BWE 13.8577
92 3KP6 SAL 13.9073
93 4XPL ACO 14.1104
94 4EOY ASN ASP TRP LEU LEU PRO SER TYR 14.8438
95 4TQK NAG 15.0246
96 5IXK 6EW 16.2281
97 3IE3 N11 16.7464
98 4I67 G G G RPC 17.2414
99 4B5P ACO 19
100 1N4H REA 20
101 5NTW 98N 25
102 3KPE TM3 27.451
103 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 30
104 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 30
105 5WL1 D3D 30.303
106 5WL1 CUY 30.303
107 5U98 1KX 30.303
108 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 30.303
109 3VRV YSD 46.1538
Pocket No.: 2; Query (leader) PDB : 1HK8; Ligand: DGT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1hk8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1HK8; Ligand: DGT; Similar sites found with APoc: 85
This union binding pocket(no: 3) in the query (biounit: 1hk8.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5ET3 60C None
2 4WG0 CHD None
3 4MRP GSH 0.826446
4 2WR1 NAG 1.37525
5 3FXU TSU 1.63934
6 3SQP 3J8 1.67364
7 1ZPD CIT 1.76056
8 3RS8 ALA TRP LEU PHE GLU ALA 1.79283
9 1C3V PDC 2.04082
10 5NM7 GLY 2.25564
11 6EOM ALA LYS 2.29682
12 5OLK DTP 2.32558
13 5FPN KYD 2.64463
14 3GF2 SAL 2.73973
15 1R6N 434 2.8436
16 5JBE MAL 3.1405
17 4LHD GLY 3.1405
18 5UGW GSH 3.42857
19 2Z7I 742 3.52941
20 5Z2F PDC 3.77358
21 5AZC PGT 4
22 6E8I PTR 4.14201
23 4JCA CIT 4.19162
24 5N26 CPT 4.3956
25 3E70 GDP 4.57317
26 2YLD CMO 4.72441
27 2BCG GER 4.85437
28 1ZED PNP 4.95868
29 4JGP PYR 5.06912
30 1NU4 MLA 5.15464
31 3O01 DXC 5.19481
32 3N7S 3N7 5.20833
33 5OCA 9QZ 5.46218
34 5V4R MGT 5.55556
35 4I90 CHT 5.61056
36 3RV5 DXC 5.61798
37 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 5.88235
38 5F1R 42O 5.90717
39 3AQT RCO 6.12245
40 1XX4 BAM 6.13027
41 6BR8 PGV 6.34921
42 2WBV SIA 6.34921
43 5W7B MYR 6.38298
44 5IM3 DTP 6.44628
45 2UW1 GVM 6.50888
46 5Y02 HBX 6.54206
47 4WGF HX2 6.82927
48 1XZ3 ICF 6.89655
49 2V5E SCR 6.93069
50 3FSY SCA 7.53012
51 4F4S EFO 7.89474
52 3UYW TAU 7.94393
53 4UCC ZKW 8.15451
54 3BFF FPM 8.39695
55 3T6E UQ9 8.42697
56 1UO5 PIH 8.82353
57 4OGQ 1O2 8.83721
58 4CS9 AMP 9.52381
59 1DCP HBI 9.61539
60 1I0B PEL 9.63855
61 5TVI O8N 9.78261
62 2HPL ASP ASP LEU TYR GLY 10
63 1XMY ROL 10.5528
64 5KAU RHQ 10.9091
65 2GWH PCI 11.0738
66 5E5U MLT 11.5578
67 2VWA PTY 11.8812
68 5LWY OLB 12.1495
69 2Y69 CHD 12.8571
70 3RMK BML 14.3791
71 5FH7 5XL 14.5161
72 5W97 CHD 14.8936
73 5Z84 CHD 14.8936
74 5ZCO CHD 14.8936
75 5Z84 PGV 14.8936
76 4UMJ BFQ 15.2027
77 6GMN F4E 15.3846
78 2QQC AG2 16.9811
79 1MT1 AG2 17.3077
80 1H8P PC 17.4312
81 3KYQ DPV 18.593
82 5C1M OLC 19.2
83 5C1M CLR 19.2
84 4ZGM 32M 22.5806
85 5MWE TCE 24.2857
Pocket No.: 4; Query (leader) PDB : 1HK8; Ligand: DGT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1hk8.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback