Receptor
PDB id Resolution Class Description Source Keywords
4KX8 2.4 Å EC: 3.4.11.7 CRYSTAL STRUCTURE OF HUMAN AMINOPEPTIDASE A COMPLEXED WITH A HOMO SAPIENS ZINC-AMINOPEPTIDASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO CENTRAL HYPERTENSION REGUL HUMAN AMINOPEPTIDASE A. J.BIOL.CHEM. V. 288 25638 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG A:1015;
A:1013;
A:1002;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
408.404 n/a O=C(N...
ZN A:1001;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
NAG NAG NAG A:1007;
A:1010;
Invalid;
Invalid;
none;
none;
submit data
627.597 n/a O=C(N...
NAG A:1005;
A:1004;
A:1006;
A:1017;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
L2O VAL VAL ASP C:1;
Valid;
none;
submit data
474.555 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KX8 2.4 Å EC: 3.4.11.7 CRYSTAL STRUCTURE OF HUMAN AMINOPEPTIDASE A COMPLEXED WITH A HOMO SAPIENS ZINC-AMINOPEPTIDASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO CENTRAL HYPERTENSION REGUL HUMAN AMINOPEPTIDASE A. J.BIOL.CHEM. V. 288 25638 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4KX8 - L2O VAL VAL ASP n/a n/a
2 4KXB - BES C16 H24 N2 O4 CC(C)C[C@@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4KX8 - L2O VAL VAL ASP n/a n/a
2 4KXB - BES C16 H24 N2 O4 CC(C)C[C@@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 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 4NZ8 - ALA ALA ALA ALA ALA ALA n/a n/a
5 4NAQ - ALA ALA ALA ALA ALA ALA ALA n/a n/a
6 4OU3 Ki = 38.7 uM CYS ASN GLY ARG CYS GLY n/a n/a
7 4KX8 - L2O VAL VAL ASP n/a n/a
8 4KXB - BES C16 H24 N2 O4 CC(C)C[C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: L2O VAL VAL ASP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 L2O VAL VAL ASP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KX8; Ligand: L2O VAL VAL ASP; Similar sites found: 69
This union binding pocket(no: 1) in the query (biounit: 4kx8.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3DWB RDF 0.0002703 0.42658 1.04478
2 1Y79 LYS TRP 0.0003924 0.4106 1.32353
3 5AMC GLY NIY 0.001214 0.46365 1.74881
4 4K90 MLA 0.001328 0.48774 1.86047
5 3HBV ALA LYS ALA SER GLN ALA ALA 0.0001089 0.50248 1.94805
6 5L44 K26 0.002161 0.40523 2.34261
7 1WS1 BB2 0.0003283 0.46911 2.5641
8 1S17 GNR 0.0001779 0.47095 2.77778
9 1QJI PKF 0.006858 0.40949 3
10 3Q2H QHF 0.001163 0.43573 3.0303
11 1J71 THR ILE THR SER 0.02549 0.40426 3.29341
12 4AR8 IP8 GLY PRO ALA 0.000009772 0.53797 3.29949
13 5JF2 SF7 0.001404 0.4322 3.43137
14 1ATL 0QI 0.0003112 0.46013 3.46535
15 4IN9 SER TRP PHE PRO 0.0001141 0.53039 3.61446
16 3HY9 098 0.004597 0.40199 3.61991
17 1YP1 LYS ASN LEU 0.0003522 0.49698 3.9604
18 1RL4 BRR 0.0001464 0.51644 4.25532
19 1FBL HTA 0.0007322 0.40676 4.32432
20 3SVJ 4LI 0.00167 0.42704 4.4335
21 3AHO 3A2 0.002072 0.42834 4.60993
22 3DBK RDF 0.0004076 0.4554 4.65116
23 4DR9 BB2 0.0001416 0.48559 4.6875
24 1LQY BB2 0.0004756 0.45706 4.8913
25 3KO0 TFP 0.008525 0.43095 4.9505
26 1UUY PPI 0.0001582 0.43823 5.38922
27 4DV8 0LX 0.000185 0.48835 5.51331
28 4V3I ASP LEU THR ARG PRO 0.009311 0.42663 5.83658
29 1MMQ RRS 0.000263 0.46841 5.88235
30 2TCL RO4 0.0005622 0.4451 5.91716
31 3G5K BB2 0.001426 0.44033 6.01093
32 5KDX GAL TNR 0.02084 0.411 6.1017
33 3B5J 12D 0.02082 0.40635 6.58436
34 1Q1Y BB2 0.0003975 0.47048 6.80628
35 4ARF IP8 GLY PRO ALA 0.0001124 0.49012 6.85279
36 3ZVS MLI 0.0009381 0.44479 6.875
37 5A3Y VAL LYS 0.002406 0.4576 7.29927
38 3G6N MET ALA SER 0.01915 0.40822 7.32984
39 3HNB 768 0.0189 0.42116 7.54717
40 1Q3A NGH 0.0001365 0.51084 7.87879
41 1R55 097 0.00123 0.46338 7.94393
42 2OKL BB2 0.000865 0.44559 8.10811
43 3WV1 WHH 0.002716 0.44362 8.18713
44 1BKC INN 0.000469 0.47251 8.20312
45 1RM8 BAT 0.0001329 0.51857 8.28402
46 3M6P BB2 0.001155 0.4208 8.29016
47 2W14 WR2 0.0005653 0.46342 8.41584
48 2V5E SCR 0.01362 0.42491 8.91089
49 1G27 BB1 0.0002474 0.46477 8.92857
50 4WKI 3PW 0.003491 0.43127 8.93617
51 5A0R ACE GLU VAL ASN PRO 0.008733 0.40419 9.09091
52 4AIG FLX 0.004559 0.43028 9.45274
53 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01605 0.41881 9.62343
54 1OYF MHN 0.02564 0.40803 9.91736
55 3O5N BR0 0.03526 0.4104 10.7143
56 5OCA 9QZ 0.002873 0.46617 10.9244
57 4WZV E40 0.0004816 0.45576 11.25
58 4TMN 0PK 0.0006203 0.42307 12.6582
59 3E3U NVC 0.0001679 0.48776 12.6904
60 5V4R MGT 0.008668 0.41302 13.5802
61 4B52 RDF 0.0001548 0.44423 15.4605
62 4QHP 32Q 0.0000000174 0.62096 17.5676
63 2ZXG S23 0.000000001096 0.70277 17.5862
64 4ZW3 4S9 0.00000001265 0.67559 17.7928
65 1B4U DHB 0.01236 0.418 20.1439
66 2XQ0 BES 0.0000001014 0.52936 21.3608
67 2VJ8 HA2 0.000001004 0.42559 22.4223
68 2VWA PTY 0.02818 0.40871 22.7723
69 4GAA BES 0.00000001068 0.67158 23.1527
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