Receptor
PDB id Resolution Class Description Source Keywords
4FHT 2.15 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE PCAV TRANSCRIPTIONAL REGULATOR FROM STREPTOMYCES COELICOLOR IN COMPLEX WITH ITS NATURAL LIGAND STREPTOMYCES COELICOLOR MARR FAMILY WINGED HELIX-TURN-HELIX TRANSCRIPTION FACTOR PROTOCATECHUATE BINDING TRANSCRIPTION
Ref.: STUDY OF PCAV FROM STREPTOMYCES COELICOLOR YIELDS N INSIGHTS INTO LIGAND-RESPONSIVE MARR FAMILY TRANSCR FACTORS. NUCLEIC ACIDS RES. V. 41 3888 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:202;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
DHB B:201;
A:201;
Valid;
Valid;
none;
none;
Kd = 0.67 uM
154.12 C7 H6 O4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FHT 2.15 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE PCAV TRANSCRIPTIONAL REGULATOR FROM STREPTOMYCES COELICOLOR IN COMPLEX WITH ITS NATURAL LIGAND STREPTOMYCES COELICOLOR MARR FAMILY WINGED HELIX-TURN-HELIX TRANSCRIPTION FACTOR PROTOCATECHUATE BINDING TRANSCRIPTION
Ref.: STUDY OF PCAV FROM STREPTOMYCES COELICOLOR YIELDS N INSIGHTS INTO LIGAND-RESPONSIVE MARR FAMILY TRANSCR FACTORS. NUCLEIC ACIDS RES. V. 41 3888 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 4FHT Kd = 0.67 uM DHB C7 H6 O4 c1cc(c(cc1....
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 4FHT Kd = 0.67 uM DHB C7 H6 O4 c1cc(c(cc1....
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 4FHT Kd = 0.67 uM DHB C7 H6 O4 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DHB; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 DHB 1 1
2 FHB 0.514286 0.72
3 4A3 0.514286 0.655172
4 IHB 0.514286 0.72
5 CHB 0.514286 0.72
6 3HB 0.428571 0.761905
7 GDE 0.424242 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4FHT; Ligand: DHB; Similar sites found: 59
This union binding pocket(no: 1) in the query (biounit: 4fht.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2O4N TPV 0.00592 0.44374 None
2 5K52 OCD 0.005248 0.44193 None
3 3GGU 017 0.01562 0.42322 None
4 3U7S 017 0.01721 0.41674 None
5 3S43 478 0.02886 0.41078 None
6 4P6X HCY 0.04258 0.40669 None
7 2EV1 OLA 0.02792 0.4064 None
8 5LLT DND 0.04627 0.40419 None
9 1OQC FAD 0.03317 0.4035 None
10 4PSB GA3 0.02218 0.42381 1.93548
11 1F9A ATP 0.005892 0.4378 2.54777
12 4M51 BEZ 0.004364 0.42212 2.54777
13 4EKQ NPO 0.01321 0.40552 2.54777
14 5XDT ZI7 0.03657 0.40435 2.92208
15 4Q5M ROC 0.01641 0.42618 3.18471
16 5DXE EST 0.009537 0.4199 3.18471
17 3UUD EST 0.009913 0.41913 3.18471
18 5HYR EST 0.01049 0.41768 3.18471
19 4TV1 36M 0.00739 0.41559 3.18471
20 4TUZ 36J 0.01082 0.4146 3.18471
21 4MG7 27H 0.02486 0.40185 3.18471
22 3A0T ADP 0.007726 0.42974 3.28947
23 5F5R ANP 0.005264 0.425 3.82166
24 1ATL 0QI 0.01964 0.41361 3.82166
25 2AX9 BHM 0.04701 0.40953 3.82166
26 4G2R H1L 0.02014 0.40414 3.82166
27 5L7G 6QE 0.007045 0.43631 4.4586
28 2E5V FAD 0.04308 0.4168 4.4586
29 3H4L ANP 0.01852 0.41373 4.4586
30 2A3I C0R 0.02249 0.40988 4.4586
31 5IKH 6BW 0.03893 0.40803 4.4586
32 2JHP GUN 0.008239 0.40599 4.4586
33 3EE4 MYR 0.02413 0.40558 4.4586
34 4D3S BOG 0.02065 0.40394 5.09554
35 5LWY OLB 0.005561 0.43002 5.60748
36 5IDM ANP 0.01219 0.41773 5.73248
37 5FM0 WAQ 0.02616 0.41653 5.73248
38 3IAA TYD 0.02219 0.40555 5.73248
39 3RSC TYD 0.02713 0.40424 5.73248
40 5X30 4LM 0.0232 0.40189 5.73248
41 5JKG 6LF 0.02566 0.42185 6.36943
42 1PBQ DK1 0.007166 0.41507 6.36943
43 2Q1H AS4 0.0108 0.42325 7.00637
44 4RC8 STE 0.01213 0.42324 7.00637
45 4AMW 5DI 0.006273 0.41421 7.00637
46 3AHQ FAD 0.00954 0.4296 8.28025
47 5F1X ATP 0.03025 0.41231 8.28025
48 2I6A 5I5 0.02107 0.40706 8.28025
49 4GNI ATP 0.02244 0.40228 8.28025
50 5TV6 PML 0.003912 0.4286 8.9172
51 4D06 NAR 0.02213 0.40782 8.9172
52 3NWQ 2NC 0.01663 0.42422 9.09091
53 3S7O LBV 0.01156 0.43618 9.55414
54 3D91 REM 0.03451 0.43057 10.1911
55 4JEM C5P 0.0289 0.40156 10.828
56 2PRG BRL 0.001272 0.46926 11.465
57 3G9E RO7 0.02737 0.41734 11.465
58 3BEO UDP 0.0159 0.40797 13.3758
59 3OLL EST 0.01624 0.40956 36.8421
Pocket No.: 2; Query (leader) PDB : 4FHT; Ligand: DHB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4fht.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback