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Receptor
PDB id Resolution Class Description Source Keywords
1KW0 2.5 Å EC: 1.14.16.1 CATALYTIC DOMAIN OF HUMAN PHENYLALANINE HYDROXYLASE (FE(II)) COMPLEX WITH TETRAHYDROBIOPTERIN AND THIENYLALANINE HOMO SAPIENS BASKET-ARRANGEMENT 13 ALPHA-HELICES AND 6 BETA-STRANDS FERROXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE TERNARY COMPLEX OF THE CAT DOMAIN OF HUMAN PHENYLALANINE HYDROXYLASE WITH TETRAHYDROBIOPTERIN AND 3-(2-THIENYL)-L-ALANINE, AN IMPLICATIONS FOR THE MECHANISM OF CATALYSIS AND SUB ACTIVATION J.MOL.BIOL. V. 320
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@@...
TIH A:430;
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: 54
This union binding pocket(no: 1) in the query (biounit: 4anp.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4F4S EFO None
2 2J8R MSL None
3 2VZ6 FEF 1.27796
4 3OKP GDD 1.54321
5 5Y79 3PG 1.54321
6 4MJ0 SIA SIA 1.81818
7 2Z49 AMG 1.85185
8 3LL9 ADP 2.23048
9 3LDW IPE 2.46914
10 5WXK TYD 2.46914
11 3X01 AMP 2.77778
12 1SO0 GAL 2.77778
13 1UUY PPI 2.99401
14 4RJD TFP 3.0303
15 3BJC WAN 3.08642
16 3R4S SIA 3.39506
17 4GAA BES 3.39506
18 3CV3 UDP 3.39506
19 5XVS UDP 3.39506
20 3LQV ADE 3.47826
21 3P2H MTA 3.48259
22 1RM8 BAT 3.5503
23 3Q3H UDP 3.7037
24 3PTG 932 3.7037
25 5Y02 HBX 3.73832
26 5Y02 MXN 3.73832
27 1CBK ROI 3.75
28 2RIF AMP 4.25532
29 4UCC ZKW 4.29185
30 2WEL K88 4.66667
31 6BMN PAP 4.93827
32 5JBE MAL 4.93827
33 1OJ4 CDM 4.947
34 1NSZ GLC 5.55556
35 2APH AMU ALA GMA LYS DAL DAL NH2 6.06061
36 4LWU 20U 7.05882
37 3KOX Z98 7.09877
38 5ENZ UDP 7.71605
39 4Y8D 49J 7.85714
40 2VN9 GVD 7.97342
41 1U9L ASN ARG PRO ILE LEU SER LEU 8.57143
42 3BEO UDP 8.64198
43 6MJ7 ARG 9.09091
44 4R5Z PMP 9.25926
45 3OKA GDD 9.52381
46 1QXA GLY GLY GLY 9.78723
47 4MPO AMP 10.4575
48 5MVR ADP 11.1111
49 1F6D UDP 12.3457
50 5KK4 44E 12.5
51 5U97 PIT 13.2716
52 4J0M BLD 15.1235
53 5W97 CHD 25.5319
54 5ZCO CHD 25.5319
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