Receptor
PDB id Resolution Class Description Source Keywords
1MMK 2 Å EC: 1.14.16.1 CRYSTAL STRUCTURE OF TERNARY COMPLEX OF THE CATALYTIC DOMAIN OF HUMAN PHENYLALANINE HYDROXYLASE ((FEII)) C OMPLEXED WITH TETRAHYDROBIOPTERIN AND THIENYLALANINE HOMO SAPIENS BASKET-ARRANGEMENT 13 ALPHA-HELICES 8 BETA-STRANDS FERROUS IRON OXIDOREDUCTASE
Ref.: 2.0A RESOLUTION CRYSTAL STRUCTURES OF THE TERNARY COMPLEXES OF HUMAN PHENYLALANINE HYDROXYLASE CATALYTIC DOMAIN WITH TETRAHYDROBIOPTERIN AND 3-(2-THIENYL)-L-ALANINE OR L-NORLEUCINE: SUBSTRATE SPECIFICITY AND MOLECULAR MOTIONS RELATED TO SUBSTRATE BIN
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:1426;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
H4B A:1427;
Valid;
none;
submit data
241.247 C9 H15 N5 O3 C[C@@...
SO4 A:429;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
TIH A:428;
Valid;
none;
submit data
171.217 C7 H9 N O2 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ANP 2.11 Å EC: 1.14.16.1 CRYSTAL STRUCTURE OF HUMAN PHENYLALANINE HYDROXYLASE IN COMPLEX WITH A PHARMACOLOGICAL CHAPERONE HOMO SAPIENS OXIDOREDUCTASE PHENYLKETONURIA FOLDING MECHANISM
Ref.: STRUCTURAL AND MECHANISTIC BASIS OF THE INTERACTION A PHARMACOLOGICAL CHAPERONE AND HUMAN PHENYLALANINE HYDROXYLASE. CHEMBIOCHEM V. 13 1266 2012
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1TG2 - H2B C9 H13 N5 O3 C[C@@H]([C....
2 1J8U - H4B C9 H15 N5 O3 C[C@@H]([C....
3 1MMT - H4B C9 H15 N5 O3 C[C@@H]([C....
4 1LRM - HBI C9 H13 N5 O3 C[C@@H]([C....
5 1DMW - HBI C9 H13 N5 O3 C[C@@H]([C....
6 1KW0 - H4B C9 H15 N5 O3 C[C@@H]([C....
7 6PAH - DAH C9 H11 N O4 c1cc(c(cc1....
8 1MMK - H4B C9 H15 N5 O3 C[C@@H]([C....
9 5PAH - LDP C8 H11 N O2 c1cc(c(cc1....
10 4ANP Ki = 200 uM 3QI C14 H13 N3 O S2 Cc1ccnc(c1....
11 3PAH - ALE C9 H13 N O3 CNC[C@@H](....
12 4PAH - LNR C8 H11 N O3 c1cc(c(cc1....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1TG2 - H2B C9 H13 N5 O3 C[C@@H]([C....
2 1J8U - H4B C9 H15 N5 O3 C[C@@H]([C....
3 1MMT - H4B C9 H15 N5 O3 C[C@@H]([C....
4 1LRM - HBI C9 H13 N5 O3 C[C@@H]([C....
5 1DMW - HBI C9 H13 N5 O3 C[C@@H]([C....
6 1KW0 - H4B C9 H15 N5 O3 C[C@@H]([C....
7 6PAH - DAH C9 H11 N O4 c1cc(c(cc1....
8 1MMK - H4B C9 H15 N5 O3 C[C@@H]([C....
9 5PAH - LDP C8 H11 N O2 c1cc(c(cc1....
10 4ANP Ki = 200 uM 3QI C14 H13 N3 O S2 Cc1ccnc(c1....
11 3PAH - ALE C9 H13 N O3 CNC[C@@H](....
12 4PAH - LNR C8 H11 N O3 c1cc(c(cc1....
13 3HF6 ic50 = 0.026 uM LX0 C24 H24 N6 O2 C[C@H](c1c....
14 5TPG ic50 = 14 nM 7H5 C28 H29 Cl F3 N5 O5 S CS(=O)(=O)....
15 3HF8 Ki = 0.31 uM ML0 C27 H22 F4 N4 O3 c1cc(cc(c1....
16 3HFB Ki = 0.03 uM ML4 C27 H26 N4 O2 Cc1ccccc1c....
17 5J6D ic50 = 6 nM 6H5 C30 H35 N5 O5 [H]/N=C(/N....
18 1MLW - HBI C9 H13 N5 O3 C[C@@H]([C....
19 2TOH Ki = 70 uM HBI C9 H13 N5 O3 C[C@@H]([C....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1TG2 - H2B C9 H13 N5 O3 C[C@@H]([C....
2 1J8U - H4B C9 H15 N5 O3 C[C@@H]([C....
3 1MMT - H4B C9 H15 N5 O3 C[C@@H]([C....
4 1LRM - HBI C9 H13 N5 O3 C[C@@H]([C....
5 1DMW - HBI C9 H13 N5 O3 C[C@@H]([C....
6 1KW0 - H4B C9 H15 N5 O3 C[C@@H]([C....
7 6PAH - DAH C9 H11 N O4 c1cc(c(cc1....
8 1MMK - H4B C9 H15 N5 O3 C[C@@H]([C....
9 5PAH - LDP C8 H11 N O2 c1cc(c(cc1....
10 4ANP Ki = 200 uM 3QI C14 H13 N3 O S2 Cc1ccnc(c1....
11 3PAH - ALE C9 H13 N O3 CNC[C@@H](....
12 4PAH - LNR C8 H11 N O3 c1cc(c(cc1....
13 3HF6 ic50 = 0.026 uM LX0 C24 H24 N6 O2 C[C@H](c1c....
14 5TPG ic50 = 14 nM 7H5 C28 H29 Cl F3 N5 O5 S CS(=O)(=O)....
15 3HF8 Ki = 0.31 uM ML0 C27 H22 F4 N4 O3 c1cc(cc(c1....
16 3HFB Ki = 0.03 uM ML4 C27 H26 N4 O2 Cc1ccccc1c....
17 5J6D ic50 = 6 nM 6H5 C30 H35 N5 O5 [H]/N=C(/N....
18 1MLW - HBI C9 H13 N5 O3 C[C@@H]([C....
19 5L01 ic50 = 33 nM 6Z4 C27 H27 Cl F3 N5 O3 c1ccc(cc1)....
20 2TOH Ki = 70 uM HBI C9 H13 N5 O3 C[C@@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: H4B; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 BHS 1 1
2 H4B 1 1
3 2K8 0.534483 0.903226
4 B62 0.526316 0.852459
5 44V 0.526316 0.852459
6 ZZZ 0.508475 0.852459
Ligand no: 2; Ligand: TIH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 TIH 1 1
2 SPA 0.463415 0.607143
3 PHE 0.4 0.75
4 DPN 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ANP; Ligand: 3QI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4anp.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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