Receptor
PDB id Resolution Class Description Source Keywords
1J8U 1.5 Å EC: 1.14.16.1 CATALYTIC DOMAIN OF HUMAN PHENYLALANINE HYDROXYLASE FE(II) IN COMPLEX WITH TETRAHYDROBIOPTERIN HOMO SAPIENS FERROUS IRON 2-HIS-1-CARBOXYLATE FACIAL TRIAD TETRAHYDROBIOPTERIN OXIDOREDUCTASE
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURES OF THE CATALYTIC DOMAIN OF HUMAN PHENYLALANINE HYDROXYLASE IN ITS CATALYTICALLY ACTIVE FE(II) FORM AND BINARY COMPLEX WITH TETRAHYDROBIOPTERIN. J.MOL.BIOL. V. 314 279 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:428;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
H4B A:429;
Valid;
none;
submit data
241.247 C9 H15 N5 O3 C[C@@...
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 H4B 1 1
2 BHS 1 1
3 2K8 0.534483 0.903226
4 44V 0.526316 0.852459
5 B62 0.526316 0.852459
6 ZZZ 0.508475 0.852459
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ANP; Ligand: 3QI; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 4anp.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VZ6 FEF 0.01547 0.41364 1.27796
2 3OKP GDD 0.01447 0.4114 1.54321
3 3R4S SIA 0.002311 0.46797 3.39506
4 4GAA BES 0.01136 0.41289 3.39506
5 3CV3 UDP 0.0103 0.41144 3.39506
6 3LQV ADE 0.02239 0.41142 3.47826
7 3P2H MTA 0.009994 0.43546 3.48259
8 1RM8 BAT 0.0454 0.40093 3.5503
9 3Q3H UDP 0.02964 0.41093 3.7037
10 4UCC ZKW 0.03335 0.40212 4.29185
11 5JBE MAL 0.01757 0.41892 4.93827
12 1NSZ GLC 0.03456 0.4034 5.55556
13 4LWU 20U 0.02456 0.40023 7.05882
14 4Y8D 49J 0.03178 0.4093 7.85714
15 1U9L ASN ARG PRO ILE LEU SER LEU 0.02511 0.4048 8.57143
16 1QXA GLY GLY GLY 0.04116 0.41467 9.78723
17 4MPO AMP 0.02798 0.4025 10.4575
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