Receptor
PDB id Resolution Class Description Source Keywords
3A6T 1.96 Å EC: 3.6.1.- CRYSTAL STRUCTURE OF MUTT-8-OXO-DGMP COMPLEX ESCHERICHIA COLI K-12 ALPHA-BETA-ALPHA SANDWICH DNA DAMAGE DNA REPAIR DNA REPLICATION HYDROLASE MUTATOR PROTEIN
Ref.: STRUCTURAL AND DYNAMIC FEATURES OF THE MUTT PROTEIN IN THE RECOGNITION OF NUCLEOTIDES WITH THE MUTAGENIC 8-OXOGUANINE BASE J.BIOL.CHEM. V. 285 444 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8OG A:134;
Valid;
none;
Kd = 52 nM
363.221 C10 H14 N5 O8 P C1[C@...
NA A:131;
Part of Protein;
none;
submit data
22.99 Na [Na+]
SO4 A:132;
A:133;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
SUC A:130;
Invalid;
none;
submit data
342.296 C12 H22 O11 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3A6T 1.96 Å EC: 3.6.1.- CRYSTAL STRUCTURE OF MUTT-8-OXO-DGMP COMPLEX ESCHERICHIA COLI K-12 ALPHA-BETA-ALPHA SANDWICH DNA DAMAGE DNA REPAIR DNA REPLICATION HYDROLASE MUTATOR PROTEIN
Ref.: STRUCTURAL AND DYNAMIC FEATURES OF THE MUTT PROTEIN IN THE RECOGNITION OF NUCLEOTIDES WITH THE MUTAGENIC 8-OXOGUANINE BASE J.BIOL.CHEM. V. 285 444 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 3A6T Kd = 52 nM 8OG C10 H14 N5 O8 P 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 25 families.
1 3A6T Kd = 52 nM 8OG C10 H14 N5 O8 P C1[C@@H]([....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3A6T Kd = 52 nM 8OG C10 H14 N5 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8OG; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 8OG 1 1
2 8GD 0.815789 0.9875
3 8DG 0.775 0.9875
4 8HG 0.742857 0.888889
5 8GM 0.585366 0.949367
6 G8D 0.494505 0.9375
7 8GT 0.483871 0.9375
8 DC 0.44186 0.873418
9 DCM 0.44186 0.873418
10 UMP 0.435294 0.835443
11 QBT 0.435294 0.780488
12 DU 0.435294 0.835443
13 UFP 0.430233 0.807229
14 5HU 0.425287 0.817073
15 BRU 0.425287 0.807229
16 TMP 0.425287 0.82716
17 UMC 0.423529 0.790123
18 5IU 0.420455 0.807229
19 DDN 0.406977 0.835443
20 DG 0.404255 0.855422
21 DGP 0.404255 0.855422
22 8DD 0.4 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A6T; Ligand: 8OG; Similar sites found: 110
This union binding pocket(no: 1) in the query (biounit: 3a6t.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3N0Y APC 0.003957 0.4256 None
2 3P7N FMN 0.004089 0.41772 None
3 1WUB OTP 0.018 0.41487 None
4 5OO5 UUA 0.00462 0.41122 None
5 5W4W 9WG 0.01218 0.41018 None
6 5DJU FMN 0.00672 0.40989 None
7 3E8T UQ8 0.03744 0.40746 None
8 2Z6C FMN 0.008189 0.40415 None
9 2GJ3 FAD 0.01313 0.40006 None
10 4MNS 2AX 0.03396 0.40529 1.55039
11 5UIU 8CG 0.01923 0.40082 1.55039
12 1ODM ASV 0.002784 0.43428 2.32558
13 5A5W GUO 0.007631 0.43123 2.32558
14 2PYW ADP 0.003061 0.42533 2.32558
15 1U7Z PMT 0.02039 0.40429 2.32558
16 3T50 FMN 0.003239 0.42227 2.34375
17 5AIG VPR 0.01475 0.40402 2.4
18 5HV0 AKG 0.001832 0.4239 3.10078
19 2X34 UQ8 0.01927 0.41683 3.10078
20 4GCZ FMN 0.005709 0.41121 3.10078
21 3MTX PGT 0.01343 0.41066 3.10078
22 2X32 OTP 0.03645 0.40297 3.10078
23 4LO2 GAL BGC 0.004374 0.4451 3.87597
24 2XMY CDK 0.01668 0.43001 3.87597
25 4R38 RBF 0.00421 0.41908 3.87597
26 4WUJ FMN 0.006517 0.40862 3.87597
27 3FW4 CAQ 0.01075 0.40716 3.87597
28 5UAV NDP 0.02152 0.40632 3.87597
29 5UAV TFB 0.02152 0.40632 3.87597
30 4ANW O92 0.01988 0.40255 3.87597
31 4AGQ P96 0.01196 0.40192 3.87597
32 2OBD 2OB 0.02695 0.40055 3.87597
33 5EOB 5QQ 0.01713 0.42327 4.65116
34 2Y88 2ER 0.01052 0.42032 4.65116
35 4N70 2HX 0.01795 0.41836 4.65116
36 1M5W DXP 0.01432 0.41277 4.65116
37 1COY AND 0.03267 0.41248 4.65116
38 5UWA 8ND 0.01696 0.40464 4.65116
39 4D57 ARG AMP 0.02392 0.40307 4.65116
40 4PQG NAG 0.01555 0.40289 4.65116
41 4EES FMN 0.01001 0.40205 5.21739
42 2GQS ADP 0.002166 0.42582 5.42636
43 2GQR ADP 0.002478 0.42322 5.42636
44 5SVV FMN 0.005464 0.41396 5.42636
45 2PT9 2MH 0.01594 0.41053 5.42636
46 2PT9 S4M 0.009786 0.41053 5.42636
47 4YZC STU 0.02545 0.40277 5.42636
48 4JNA FAD 0.0357 0.40099 5.88235
49 2GJ5 VD3 0.008044 0.42702 6.20155
50 1UNB PN1 0.01017 0.41517 6.20155
51 1UNB AKG 0.008945 0.41517 6.20155
52 2CSN CKI 0.008053 0.41447 6.20155
53 5HES 032 0.006215 0.41322 6.20155
54 1EDO NAP 0.01315 0.41229 6.20155
55 2XVD AS6 0.01572 0.40366 6.20155
56 3GZ8 APR 0.01015 0.40351 6.20155
57 3VPD ANP 0.006757 0.41157 6.97674
58 2Z6D FMN 0.005992 0.41026 6.97674
59 3T4L ZEA 0.005697 0.40927 6.97674
60 3SAO NKN 0.004484 0.40774 6.97674
61 4NJH 2K8 0.01868 0.40383 6.97674
62 4NJH SAM 0.01868 0.40383 6.97674
63 3UXL CFI 0.03327 0.4008 6.97674
64 4FAJ LEU VAL THR LEU VAL PHE VAL 0.006404 0.42839 7.75194
65 5K2M ADP 0.006239 0.41651 7.75194
66 4YDD MD1 0.04572 0.41234 7.75194
67 4YDD MGD 0.04572 0.41234 7.75194
68 1ZHX HC3 0.01166 0.40699 7.75194
69 2V2V V12 0.02652 0.40655 7.75194
70 2YG2 S1P 0.01131 0.40303 7.75194
71 2YG2 FLC 0.01494 0.40197 7.75194
72 1N9L FMN 0.002227 0.41166 8.25688
73 3E2M E2M 0.00263 0.43542 8.52713
74 1Z03 OCH 0.02042 0.4013 8.52713
75 5NCY 8TK 0.007882 0.4191 9.30233
76 2CM4 RCL 0.009027 0.40584 9.30233
77 1O68 KIV 0.017 0.40534 9.30233
78 5I0U DCY 0.004703 0.40001 9.30233
79 1MH5 HAL 0.003523 0.42956 10.0775
80 1MJJ HAL 0.0146 0.401 10.0775
81 2AHR NAP 0.02172 0.40071 10.0775
82 5DRB 5FJ 0.02128 0.41302 10.8527
83 2QZ3 XYP XYP XYP 0.007168 0.4104 10.8527
84 1AE1 NAP 0.02069 0.40398 10.8527
85 5VC5 96M 0.009037 0.41358 11.6279
86 1KHZ ADV 0.01336 0.40279 11.6279
87 4P5Z Q7M 0.02728 0.4013 11.6279
88 2BW7 ECS 0.02098 0.41657 11.8721
89 2BW7 APC 0.03792 0.4058 11.8721
90 2O4N TPV 0.01181 0.40673 13.1313
91 4JOB TLA 0.008465 0.41531 13.1783
92 3E8N ATP 0.02431 0.4093 13.1783
93 3E8N VRA 0.02431 0.4093 13.1783
94 5TA6 79D 0.0134 0.40558 13.1783
95 4HIA FMN 0.0206 0.40516 13.6364
96 3AD8 PYC 0.02372 0.42455 13.9535
97 3AD8 FAD 0.02372 0.42455 13.9535
98 5ML3 DL3 0.01058 0.42126 14.7287
99 1V7C HEY 0.01215 0.40893 14.7287
100 1OPK P16 0.0142 0.4083 14.7287
101 5L2J 6UL 0.02779 0.41922 15.3061
102 4Q0L V14 0.01591 0.4007 15.5039
103 1ERB ETR 0.002331 0.44101 16.2791
104 4OCT AKG 0.002041 0.41211 17.0543
105 5LPG 71V 0.000006987 0.49654 20.7317
106 4J7Q B7N 0.02434 0.40166 20.9302
107 5ISY NAD 0.004051 0.40344 25.5814
108 5HZX 2GE 0.001495 0.41853 26.3566
109 3LQV ADE 0.00167 0.45137 29.5652
110 3I7V ATP 0.01498 0.40351 37.2093
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