Receptor
PDB id Resolution Class Description Source Keywords
2Q4X 2.1 Å NON-ENZYME: OTHER ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF GENE FROM ARABIDOPSIS THALIANA AT3G16990 ARABIDOPSIS THALIANA ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT TENDOMAIN TENA/THI-4/PQQC FAMILY AT3G16990 STRUCTURAL GENOMPROTEIN STRUCTURE INITIATIVE PSI CENTER FOR EUKARYOTIC STGENOMICS CESG PLANT PROTEIN
Ref.: ENSEMBLE REFINEMENT OF PROTEIN CRYSTAL STRUCTURES: VALIDATION AND APPLICATION. STRUCTURE V. 15 1040 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HMH A:1300;
B:1301;
Valid;
Valid;
none;
none;
submit data
139.155 C6 H9 N3 O Cc1nc...
SO4 A:1403;
B:1401;
B:1402;
B:1404;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q4X 2.1 Å NON-ENZYME: OTHER ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF GENE FROM ARABIDOPSIS THALIANA AT3G16990 ARABIDOPSIS THALIANA ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT TENDOMAIN TENA/THI-4/PQQC FAMILY AT3G16990 STRUCTURAL GENOMPROTEIN STRUCTURE INITIATIVE PSI CENTER FOR EUKARYOTIC STGENOMICS CESG PLANT PROTEIN
Ref.: ENSEMBLE REFINEMENT OF PROTEIN CRYSTAL STRUCTURES: VALIDATION AND APPLICATION. STRUCTURE V. 15 1040 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2Q4X - HMH C6 H9 N3 O Cc1ncc(c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2Q4X - HMH C6 H9 N3 O Cc1ncc(c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2Q4X - HMH C6 H9 N3 O Cc1ncc(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HMH; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 HMH 1 1
2 NSP 0.628571 0.842105
3 NFM 0.511628 0.804878
4 MP5 0.511111 0.686275
5 PF1 0.5 0.660377
6 YF3 0.458333 0.680851
7 PYD 0.444444 0.657895
8 VIB 0.421053 0.603448
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q4X; Ligand: HMH; Similar sites found: 69
This union binding pocket(no: 1) in the query (biounit: 2q4x.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XB4 45D 0.02263 0.41989 None
2 4MGB XDH 0.02051 0.40608 None
3 2QA8 GEN 0.01765 0.4052 None
4 2BJ4 OHT 0.02729 0.40295 None
5 3UUD EST 0.0208 0.40136 None
6 2QZO KN1 0.02547 0.40014 None
7 4HMT FMN 0.0179 0.41914 0.904977
8 4HMT NNV 0.01894 0.41914 0.904977
9 4R81 FMN 0.01185 0.41957 1.45631
10 2I0G I0G 0.01932 0.43903 1.80995
11 1YYE 196 0.004664 0.43596 1.80995
12 3OLL EST 0.01264 0.4164 1.80995
13 1YMT DR9 0.02297 0.41458 1.80995
14 1XRO LEU 0.02857 0.41848 2.26244
15 5B4B LP5 0.03987 0.40431 2.26244
16 4LSJ LSJ 0.02819 0.40094 2.26244
17 1JR8 FAD 0.009879 0.42969 2.5641
18 2Q1H AS4 0.01002 0.42352 2.71493
19 1TV5 N8E 0.006197 0.41729 2.71493
20 4DHY S41 0.02108 0.41307 2.71493
21 2QE0 NAP 0.04388 0.41106 2.71493
22 4GCZ FMN 0.01861 0.40825 2.71493
23 1M4I PAP 0.03217 0.41965 2.76243
24 1M4I KAN 0.03217 0.41965 2.76243
25 1M4I COA 0.03217 0.41965 2.76243
26 3P0K FAD 0.006124 0.44223 3.16742
27 3QCP FAD 0.00803 0.43361 3.16742
28 4IS0 1R4 0.02414 0.40932 3.16742
29 3GYT DL4 0.007331 0.43838 3.61991
30 2JFZ 003 0.02778 0.43619 3.61991
31 2JFZ DGL 0.02884 0.43519 3.61991
32 1N46 PFA 0.01049 0.43178 3.61991
33 2C3Q GTX 0.007332 0.42089 3.61991
34 4ER2 IVA VAL VAL STA ALA STA 0.04502 0.41075 3.61991
35 3AGC RCC 0.0375 0.40347 3.61991
36 2FXD DR7 0.02985 0.4069 4.0404
37 2AX9 BHM 0.008837 0.45142 4.0724
38 4RC8 STE 0.007079 0.43934 4.0724
39 3V49 PK0 0.007418 0.43821 4.0724
40 5L7G 6QE 0.009414 0.43112 4.0724
41 3FUR Z12 0.03338 0.42533 4.0724
42 3MBG FAD 0.0124 0.42857 4.31655
43 3AHQ FAD 0.01254 0.41993 4.52489
44 3U5S FAD 0.01657 0.41406 4.7619
45 3O55 FAD 0.0227 0.41378 4.8
46 2GJ3 FAD 0.01047 0.42227 5
47 3G08 FEE 0.02258 0.43797 5.05051
48 3OV6 MK0 0.03197 0.4088 5.88235
49 4N9I PCG 0.04603 0.41931 6.19048
50 1RX0 2MC 0.03632 0.40446 6.33484
51 5TT5 NAD 0.0395 0.40227 6.78733
52 4JZB P2H 0.01945 0.40124 7.23982
53 1TO9 HMH 0.000004696 0.5635 8.1448
54 2QCX PF1 0.000004116 0.54967 8.1448
55 1ITU CIL 0.01087 0.40796 8.1448
56 4OAR 2S0 0.01811 0.41232 8.59729
57 1SR7 MOF 0.03808 0.40656 8.59729
58 4Y2H SAH 0.03357 0.41965 9.04977
59 5L2J 70E 0.03247 0.43517 9.18367
60 1UVC STE 0.01364 0.42573 10.989
61 2P1C GG3 0.03582 0.40383 11.3122
62 4EES FMN 0.02651 0.40348 13.0435
63 2DYR TGL 0.02486 0.41614 14.1176
64 1OQC FAD 0.01555 0.41953 15.2
65 3GDN HBX 0.01448 0.45062 15.3846
66 4PSB GA3 0.03028 0.41824 16.7742
67 5LJ0 6XX 0.02478 0.41268 17.6923
68 4WGF HX2 0.007976 0.41283 18.5366
69 1RTW MP5 0.00000004759 0.61863 42.7273
Pocket No.: 2; Query (leader) PDB : 2Q4X; Ligand: HMH; Similar sites found: 20
This union binding pocket(no: 2) in the query (biounit: 2q4x.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2LBD REA 0.02365 0.40895 0.904977
2 4A8H PUW 0.02509 0.40797 1.80995
3 4KCF FMN 0.01773 0.40755 1.80995
4 2F99 AKV 0.009439 0.42191 1.96078
5 3EWC MCF 0.006976 0.43676 3.16742
6 2R5C C6P 0.01597 0.41354 3.16742
7 2R5E QLP 0.02186 0.4049 3.16742
8 5F2K OCA 0.01976 0.43111 3.61991
9 5F2K SAH 0.01976 0.43111 3.61991
10 4QGE 35O 0.0107 0.41929 4.52489
11 2PHN GDP 0.02329 0.41325 4.97738
12 2CJP VPR 0.01454 0.40241 5.42986
13 4BTK DTQ 0.01547 0.40696 8.1448
14 1W78 ADP 0.02185 0.41031 8.59729
15 1W78 PD8 0.04482 0.40906 8.59729
16 3KDJ A8S 0.01455 0.41419 9.40594
17 4OGN 2U5 0.01991 0.4112 12.381
18 2GTE VA 0.02305 0.41147 13.7097
19 3RDE OYP 0.03435 0.40013 14.0271
20 4IHL 1F5 0.01697 0.40515 25
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