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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(...
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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 291 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 247 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 209 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: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 DHB 1 1
2 IHB 0.514286 0.72
3 FHB 0.514286 0.72
4 4A3 0.514286 0.655172
5 CHB 0.514286 0.72
6 CUQ 0.45 0.826087
7 3HB 0.428571 0.761905
8 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 with APoc: 126
This union binding pocket(no: 1) in the query (biounit: 4fht.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4PGK Y69 None
2 3GWL FAD None
3 2O4N TPV None
4 5K52 OCD None
5 3GGU 017 None
6 6C8X BVR None
7 3MWS 017 None
8 3U7S 017 None
9 4M8X KGQ None
10 4NJS G08 None
11 3S43 478 None
12 3GWN FAD None
13 2EV1 OLA None
14 1F8Y 5MD None
15 4YHQ G10 None
16 5LLT DND None
17 2XN5 FUN None
18 1OQC FAD None
19 4K49 HFQ None
20 4A62 ANP 1.91083
21 4PSB GA3 1.93548
22 2HJ3 FAD 2.4
23 1PCA CIT 2.54777
24 1F9A ATP 2.54777
25 4M51 BEZ 2.54777
26 4EKQ NPO 2.54777
27 5XDT ZI7 2.92208
28 4TV1 36M 3.18471
29 4Q5M ROC 3.18471
30 5DXE EST 3.18471
31 3UUD EST 3.18471
32 1NJR XYL 3.18471
33 5WGD EST 3.18471
34 5WGQ EST 3.18471
35 4TUZ 36J 3.18471
36 5HYR EST 3.18471
37 4MG8 27J 3.18471
38 1R6T TYM 3.18471
39 3IX9 MTX 3.18471
40 4MGB XDH 3.18471
41 4MGD 27N 3.18471
42 4MG7 27H 3.18471
43 1FX8 BOG 3.82166
44 1ATL 0QI 3.82166
45 2AX9 BHM 3.82166
46 4G2R H1L 3.82166
47 5F5R ANP 3.82166
48 5L7G 6QE 4.4586
49 5MWY YNU 4.4586
50 3DST GRG 4.4586
51 3GF4 FAD 4.4586
52 5HCV 60R 4.4586
53 6F6E PLM 4.4586
54 2E5V FAD 4.4586
55 3H4L ANP 4.4586
56 2A3I C0R 4.4586
57 4DE3 DN8 4.4586
58 5IKH 6BW 4.4586
59 2JHP GUN 4.4586
60 3EE4 MYR 4.4586
61 1RRV TYD 4.4586
62 5MIT FAD 5.09554
63 5MIT NAP 5.09554
64 3IAE D7K 5.09554
65 5Y9D FAD 5.09554
66 3HL4 CDC 5.09554
67 3FAL REA 5.09554
68 4D3S BOG 5.09554
69 4D9M 0JO 5.09554
70 5UY8 AMZ 5.09554
71 5LWY OLB 5.60748
72 3D36 ADP 5.73248
73 5IDM ANP 5.73248
74 5FM0 WAQ 5.73248
75 2X0K PPV 5.73248
76 2YJD YJD 5.73248
77 3IAA TYD 5.73248
78 3RSC TYD 5.73248
79 5X30 4LM 5.73248
80 3L9R L9Q 6.12245
81 1T3Q FAD 6.36943
82 5JKG 6LF 6.36943
83 4K10 NI9 6.36943
84 2YI0 YI0 6.36943
85 1PBQ DK1 6.36943
86 5OF9 ANP 6.36943
87 4P5E N6P 6.57895
88 2Q1H AS4 7.00637
89 4RC8 STE 7.00637
90 5N5U 7N8 7.00637
91 2ZKJ ADP 7.00637
92 4AMW 5DI 7.00637
93 4O4Z N2O 7.14286
94 4X7R UDP 7.64331
95 4X7R 3YW 7.64331
96 1N1D C2G 7.75194
97 5F2T PLM 8.28025
98 3AHQ FAD 8.28025
99 2X24 X24 8.28025
100 2NVA PL2 8.28025
101 2I6A 5I5 8.28025
102 4GNI ATP 8.28025
103 4ZCC FAD 8.9172
104 4D06 NAR 8.9172
105 5TV6 PML 8.9172
106 3NWQ 2NC 9.09091
107 3D91 REM 10.1911
108 2HHP FLC 10.1911
109 1K6M AGS 10.828
110 4JEM C5P 10.828
111 2PRG BRL 11.465
112 3G9E RO7 11.465
113 4KM2 TOP 11.465
114 4KM2 ATR 11.465
115 4G6I RS3 12.7389
116 6B5Q PPI CZS 2KY MLY 1XY 12.7389
117 2RAB FAD 12.7389
118 5ODQ FAD 12.8571
119 5K53 STE 13.3758
120 3BEO UDP 13.3758
121 1PFY MSP 14.6497
122 4EJ1 FOL 15.2866
123 4XCP PLM 17.8344
124 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 20.3822
125 3OLL EST 36.8421
126 1RDT 570 39.1304
Pocket No.: 2; Query (leader) PDB : 4FHT; Ligand: DHB; Similar sites found with APoc: 49
This union binding pocket(no: 2) in the query (biounit: 4fht.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3CQO FUC None
2 5T2Z 017 None
3 1IDA 0PO None
4 4P6W MOF None
5 1FK5 OLA None
6 3E85 BSU 1.27389
7 2YC5 6BC 3.18471
8 2I0K FAD 3.18471
9 5U3B 7TD 3.82166
10 1E5F PLP 3.82166
11 3MBG FAD 4.31655
12 3GF4 UPG 4.4586
13 3CQD ATP 4.4586
14 6ECG PM9 4.4586
15 3U5S FAD 4.7619
16 3O55 FAD 4.8
17 4K2M O1G 5.09554
18 3ZUY TCH 5.09554
19 4ZSY RW2 5.09554
20 1YID ATP 5.09554
21 1Y8O ADP 5.09554
22 5ZBL AMP 5.09554
23 3QXV MTX 5.55556
24 3FSM 2NC 5.73248
25 3KA2 2NC 5.73248
26 5X30 7XF 5.73248
27 5X2Z 3LM 5.73248
28 3DJF BC3 5.73248
29 4GGL CJC 6.04651
30 2A14 SAH 7.00637
31 1FFU FAD 7.00637
32 5HR5 ADP 7.64331
33 5LGA 6VH 8.28025
34 5W70 9YM 8.28025
35 5KOD IAC 8.9172
36 3GN8 DEX 8.9172
37 6AMI TRP 8.9172
38 4E2J MOF 8.9172
39 3B1Q NOS 9.55414
40 1SIV PSI 10.101
41 1GKZ ADP 10.1911
42 4V1F BQ1 10.4651
43 1BAI 0Q4 10.4839
44 4FJU GLV 11.465
45 4FJU NAI 11.465
46 5AE2 FAD 12.7389
47 6BA2 7KM 13.3758
48 3TDC 0EU 14.6497
49 4EIL FOL 15.2866
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