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Receptor
PDB id Resolution Class Description Source Keywords
2H6B 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF OXIDIZED CPRK IN COMPLEX WITH O- CHLOROPHENOLACETIC ACID DESULFITOBACTERIUM HAFNIENSE HALORESPIRATION DNA BINDING CHLORINATED LIGAND CHLOROPHENHELIX-TURN-HELIX DNA BINDING PROTEIN
Ref.: CPRK CRYSTAL STRUCTURES REVEAL MECHANISM FOR TRANSC CONTROL OF HALORESPIRATION. J.BIOL.CHEM. V. 281 28318 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3C4 A:302;
B:301;
Valid;
Valid;
none;
none;
Kd = 4.1 uM
186.592 C8 H7 Cl O3 c1cc(...
SO4 A:251;
B:251;
Invalid;
Invalid;
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
2H6B 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF OXIDIZED CPRK IN COMPLEX WITH O- CHLOROPHENOLACETIC ACID DESULFITOBACTERIUM HAFNIENSE HALORESPIRATION DNA BINDING CHLORINATED LIGAND CHLOROPHENHELIX-TURN-HELIX DNA BINDING PROTEIN
Ref.: CPRK CRYSTAL STRUCTURES REVEAL MECHANISM FOR TRANSC CONTROL OF HALORESPIRATION. J.BIOL.CHEM. V. 281 28318 2006
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 3E5X - 3C4 C8 H7 Cl O3 c1cc(c(cc1....
2 3E5U - 3C4 C8 H7 Cl O3 c1cc(c(cc1....
3 3E6B - 3C4 C8 H7 Cl O3 c1cc(c(cc1....
4 2H6B Kd = 4.1 uM 3C4 C8 H7 Cl O3 c1cc(c(cc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3E5X - 3C4 C8 H7 Cl O3 c1cc(c(cc1....
2 3E5U - 3C4 C8 H7 Cl O3 c1cc(c(cc1....
3 3E6B - 3C4 C8 H7 Cl O3 c1cc(c(cc1....
4 2H6B Kd = 4.1 uM 3C4 C8 H7 Cl O3 c1cc(c(cc1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3E5X - 3C4 C8 H7 Cl O3 c1cc(c(cc1....
2 3E5U - 3C4 C8 H7 Cl O3 c1cc(c(cc1....
3 3E6B - 3C4 C8 H7 Cl O3 c1cc(c(cc1....
4 2H6B Kd = 4.1 uM 3C4 C8 H7 Cl O3 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3C4; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 3C4 1 1
2 DHY 0.578947 0.724138
3 YTX 0.488889 0.7
4 LNN 0.44898 0.75
5 CHB 0.439024 0.88
6 3HP 0.418605 0.730769
7 IH5 0.413793 0.78125
8 4HP 0.410256 0.76
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2H6B; Ligand: 3C4; Similar sites found with APoc: 11
This union binding pocket(no: 1) in the query (biounit: 2h6b.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2OFV 242 2
2 4TWP AXI 2.8
3 4P5Z Q7M 2.8
4 5X9D 80F 3.2
5 4B52 RDF 4.8
6 2E9L PLM 6
7 2E9L BGC 6
8 5LJ0 6XX 6.92308
9 5LEF GTP 12.5654
10 5Z84 PEK 12.766
11 5EIN NAP 27.7778
Pocket No.: 2; Query (leader) PDB : 2H6B; Ligand: 3C4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2h6b.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2H6B; Ligand: 3C4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2h6b.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2H6B; Ligand: 3C4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2h6b.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2H6B; Ligand: 3C4; Similar sites found with APoc: 25
This union binding pocket(no: 5) in the query (biounit: 2h6b.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2PJL 047 None
2 5FUB SAH 2.4
3 2CWH PYC 2.4
4 1IG3 VIB 2.4
5 2VZZ SCA 2.75229
6 4AUT FAD 2.8
7 2XCG XCG 3.2
8 1TL2 NDG 3.38983
9 3N8K D1X 4.06977
10 3EYA FAD 4.4
11 1GPE FAD 4.8
12 2IMP NAI 5.2
13 3GTD MLI 5.2
14 2XD9 XD9 5.98802
15 1NUS NMN 6
16 1NUS APC 6
17 5HSA FAS 6
18 5WKC FAD 6
19 2Z6C FMN 6.97674
20 3LXK MI1 7.2
21 3U31 NAD 8
22 4OIT MAN 11.5044
23 3QVP FAD 17.6
24 4LED XXR 20.8
25 1GG6 APL 23.7113
Pocket No.: 6; Query (leader) PDB : 2H6B; Ligand: 3C4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2h6b.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2H6B; Ligand: 3C4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2h6b.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2H6B; Ligand: 3C4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2h6b.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2H6B; Ligand: 3C4; Similar sites found with APoc: 18
This union binding pocket(no: 9) in the query (biounit: 2h6b.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1UVC STE None
2 5B4T 3HR 1.6
3 5B4T NAD 1.6
4 3SSO SAH 2.8
5 4Y7U 2KH 3.0303
6 5WIU AQD 3.2
7 1JG9 GLC 3.6
8 5MW8 ATP 4
9 2PHN GDP 4.4
10 3LXN MI1 6
11 2FR6 CTN 6.84932
12 3THR C2F 8.4
13 1MQ0 BRD 9.28571
14 2IU8 PLM 9.6
15 4IJP 1EH 12.8
16 4AVV GHE 13.2353
17 4AVV CD 13.2353
18 5Y6Q MCN 14.8
Pocket No.: 10; Query (leader) PDB : 2H6B; Ligand: 3C4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2h6b.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2H6B; Ligand: 3C4; Similar sites found with APoc: 2
This union binding pocket(no: 11) in the query (biounit: 2h6b.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4YP5 NAP 7.73481
2 3KV8 FAH 9.35252
Pocket No.: 12; Query (leader) PDB : 2H6B; Ligand: 3C4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 2h6b.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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