Receptor
PDB id Resolution Class Description Source Keywords
6Q4R 1.6 Å EC: 3.4.11.- HIGH-RESOLUTION CRYSTAL STRUCTURE OF ERAP1 WITH BOUND PHOSPH TRANSITION-STATE ANALOGUE INHIBITOR HOMO SAPIENS ENDOPLASMIC RETICULUM AMINOPEPTIDASE 1 ERAP1 ANTIGEN PRESEHYDROLASE
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURE OF ENDOPLASMIC RE AMINOPEPTIDASE 1 WITH BOUND PHOSPHINIC TRANSITION-S ANALOGUE INHIBITOR. ACS MED.CHEM.LETT. V. 10 708 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG B:1;
Invalid;
none;
submit data
408.404 n/a O=C(N...
EDO A:1018;
A:1033;
A:1022;
A:1038;
A:1019;
A:1013;
A:1040;
A:1017;
A:1027;
A:1036;
A:1034;
A:1025;
A:1021;
A:1015;
A:1026;
A:1020;
A:1028;
A:1039;
A:1035;
A:1023;
A:1029;
A:1032;
A:1037;
A:1030;
A:1016;
A:1024;
A:1031;
A:1014;
A:1011;
A:1012;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NA A:1045;
A:1046;
A:1044;
Part of Protein;
Part of Protein;
Invalid;
none;
none;
none;
submit data
22.99 Na [Na+]
B3P A:1010;
Invalid;
none;
submit data
282.334 C11 H26 N2 O6 C(CNC...
NAG A:1007;
A:1006;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
ZN A:1008;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
HJ5 A:1009;
Valid;
none;
submit data
457.502 C24 H32 N3 O4 P C#CC[...
MLT A:1041;
Valid;
none;
submit data
134.087 C4 H6 O5 C([C@...
NAG NAG BMA C:1;
Invalid;
none;
submit data
570.545 n/a O=C(N...
P6G A:1042;
Invalid;
none;
submit data
282.331 C12 H26 O7 C(COC...
PG4 A:1043;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6Q4R 1.6 Å EC: 3.4.11.- HIGH-RESOLUTION CRYSTAL STRUCTURE OF ERAP1 WITH BOUND PHOSPH TRANSITION-STATE ANALOGUE INHIBITOR HOMO SAPIENS ENDOPLASMIC RETICULUM AMINOPEPTIDASE 1 ERAP1 ANTIGEN PRESEHYDROLASE
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURE OF ENDOPLASMIC RE AMINOPEPTIDASE 1 WITH BOUND PHOSPHINIC TRANSITION-S ANALOGUE INHIBITOR. ACS MED.CHEM.LETT. V. 10 708 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6Q4R - HJ5 C24 H32 N3 O4 P C#CC[C@H](....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6Q4R - HJ5 C24 H32 N3 O4 P C#CC[C@H](....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4FYS Kd = 15 uM VAL TYR ILE HIS PRO PHE n/a n/a
2 4FYT - L2O VAL VAL ASP n/a n/a
3 4FYR - BES C16 H24 N2 O4 CC(C)C[C@@....
4 5AB0 ic50 = 26 nM 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN n/a n/a
5 4NZ8 - ALA ALA ALA ALA ALA ALA n/a n/a
6 4NAQ - ALA ALA ALA ALA ALA ALA ALA n/a n/a
7 4OU3 Ki = 38.7 uM CYS ASN GLY ARG CYS GLY n/a n/a
8 6Q4R - HJ5 C24 H32 N3 O4 P C#CC[C@H](....
9 4KX8 - L2O VAL VAL ASP n/a n/a
10 4KXB - BES C16 H24 N2 O4 CC(C)C[C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HJ5; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HJ5 1 1
Ligand no: 2; Ligand: MLT; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 DMR 1 1
2 MLT 1 1
3 LMR 1 1
4 DGY 0.52381 0.818182
5 3HG 0.52381 0.761905
6 3HL 0.5 0.666667
7 3HR 0.5 0.666667
8 TRC 0.478261 0.666667
9 S2G 0.461538 0.809524
10 2HG 0.461538 0.809524
11 JYD 0.458333 0.761905
12 2RH 0.458333 0.652174
13 ICT 0.444444 0.904762
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6Q4R; Ligand: MLT; 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: 6q4r.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6Q4R; Ligand: HJ5; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 6q4r.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4QHP 32Q 15.7471
2 2ZXG S23 17.1264
3 2VJ8 HA2 24.5499
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