Receptor
PDB id Resolution Class Description Source Keywords
1RTW 2.35 Å NON-ENZYME: TRANSCRIPT_TRANSLATE X-RAY STRUCTURE OF PF1337, A TENA HOMOLOGUE FROM PYROCOCCUS NORTHEAST STRUCTURAL GENOMICS RESEARCH CONSORTIUM (NESG) TA PYROCOCCUS FURIOSUS PF1337 TENA THIAMIN STRUCTURAL GENOMICS PSI PROTEIN STRINITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM NESGFUNCTION
Ref.: THE 2.35 A STRUCTURE OF THE TENA HOMOLOG FROM PYROC FURIOSUS SUPPORTS AN ENZYMATIC FUNCTION IN THIAMINE METABOLISM. ACTA CRYSTALLOGR.,SECT.D V. 61 589 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MP5 A:1213;
Valid;
none;
submit data
219.135 C6 H10 N3 O4 P Cc1nc...
PO4 B:2214;
C:3214;
D:4214;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RTW 2.35 Å NON-ENZYME: TRANSCRIPT_TRANSLATE X-RAY STRUCTURE OF PF1337, A TENA HOMOLOGUE FROM PYROCOCCUS NORTHEAST STRUCTURAL GENOMICS RESEARCH CONSORTIUM (NESG) TA PYROCOCCUS FURIOSUS PF1337 TENA THIAMIN STRUCTURAL GENOMICS PSI PROTEIN STRINITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM NESGFUNCTION
Ref.: THE 2.35 A STRUCTURE OF THE TENA HOMOLOG FROM PYROC FURIOSUS SUPPORTS AN ENZYMATIC FUNCTION IN THIAMINE METABOLISM. ACTA CRYSTALLOGR.,SECT.D V. 61 589 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 1RTW - MP5 C6 H10 N3 O4 P 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 222 families.
1 1RTW - MP5 C6 H10 N3 O4 P 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 185 families.
1 1RTW - MP5 C6 H10 N3 O4 P Cc1ncc(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MP5; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 MP5 1 1
2 HMH 0.511111 0.686275
3 TPS 0.449275 0.705882
4 PMP 0.438596 0.728814
5 TPU 0.430556 0.7
6 PLR 0.425926 0.678571
7 TPW 0.424658 0.723077
8 DPX 0.424658 0.705882
9 TZD 0.413333 0.631579
10 FQP 0.409836 0.872727
11 TPP 0.407895 0.676056
12 PYI 0.407895 0.712121
13 PLP 0.403509 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RTW; Ligand: MP5; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 1rtw.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZUY TCH 0.005308 0.42383 None
2 5CSD ACD 0.02927 0.41961 None
3 1UVC STE 0.04012 0.40146 None
4 2PHN GDP 0.03379 0.40009 None
5 2OFV 242 0.03834 0.40925 2.72727
6 5GUE GGS 0.02936 0.40026 2.72727
7 1IYK MYA 0.03372 0.40906 3.18182
8 2YNC YNC 0.04217 0.40799 3.18182
9 3BEJ MUF 0.02262 0.40773 3.18182
10 2P1C GG3 0.01165 0.43137 3.63636
11 2IYA UDP 0.008132 0.42354 3.63636
12 4RC8 STE 0.01528 0.41659 3.63636
13 4OKZ 3E9 0.01592 0.41566 4.09091
14 3KFC 61X 0.03116 0.40976 4.09091
15 4MG7 27H 0.01576 0.40895 4.09091
16 4MGB XDH 0.01728 0.40691 4.09091
17 3RYC GDP 0.02704 0.40663 4.09091
18 5HYR EST 0.01507 0.40593 4.09091
19 5DXE EST 0.01582 0.40487 4.09091
20 3EWC MCF 0.02934 0.40475 4.09091
21 5K53 STE 0.02368 0.40347 4.09091
22 3RYC GTP 0.04289 0.40339 4.09091
23 3UUD EST 0.01739 0.40279 4.09091
24 1IID NHM 0.04947 0.40787 4.54545
25 3OV6 MK0 0.02476 0.41513 5
26 1OLM VTQ 0.03007 0.40689 5
27 1OPK MYR 0.01901 0.4048 5
28 2AEL SAZ 0.0236 0.40182 5
29 1O6U PLM 0.0201 0.40165 5
30 3FAL LO2 0.01473 0.42841 5.90909
31 3FAL REA 0.01464 0.40656 5.90909
32 1ZUI SKM 0.02645 0.41805 5.95238
33 1SR7 MOF 0.04506 0.40223 6.81818
34 4LZJ 22H 0.01035 0.4285 7.72727
35 4WX0 HXD 0.0006801 0.4222 8.18182
36 5HCN DAO 0.003976 0.42447 8.42912
37 3LDW ZOL 0.01025 0.43684 8.63636
38 3LDW IPE 0.008156 0.43684 8.63636
39 3S7O LBV 0.04595 0.40177 9.54545
40 3H0A 9RA 0.01403 0.41339 10
41 2OKL BB2 0.02357 0.40004 10.2703
42 5LPG 71V 0.01097 0.40573 10.3659
43 4DXJ IPE 0.01777 0.42404 10.4545
44 4DXJ 0M9 0.01965 0.41928 10.4545
45 2C6Q NDP 0.02763 0.42456 11.3636
46 4ZBR DIF 0.03064 0.41243 11.3636
47 4ZBR NPS 0.02921 0.41243 11.3636
48 4GU5 FAD 0.03161 0.40701 11.3636
49 1IUP ALQ 0.02946 0.41107 13.6364
50 5K52 OCD 0.01528 0.41496 15.9091
51 2DYS TGL 0.03516 0.40919 16.4706
52 1TO9 HMH 0.00000002884 0.62708 39.5455
53 2QCX PF1 0.00000001298 0.66803 40.9091
54 2F2G HMH 0.00000000007005 0.70526 42.7273
55 2Q4X HMH 0.00000004759 0.61863 42.7273
56 4P6X HCY 0.0227 0.40442 42.8571
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