Receptor
PDB id Resolution Class Description Source Keywords
4PYW 1.91 Å NON-ENZYME: OTHER 1.92 ANGSTROM CRYSTAL STRUCTURE OF A1AT:TTAI TERNARY COMPLEX HOMO SAPIENS SERPIN HYDROLASE INHIBITOR
Ref.: AN INTEGRATIVE APPROACH COMBINING ION MOBILITY MASS SPECTROMETRY, X-RAY CRYSTALLOGRAPHY AND NMR SPECTRO STUDY THE CONFORMATIONAL DYNAMICS OF ALPHA 1 -ANTIT UPON LIGAND BINDING. PROTEIN SCI. 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE THR THR ALA ILE NH2 B:1;
C:1;
Valid;
Valid;
none;
none;
submit data
446.525 n/a O=C(N...
GOL A:401;
A:402;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PYW 1.91 Å NON-ENZYME: OTHER 1.92 ANGSTROM CRYSTAL STRUCTURE OF A1AT:TTAI TERNARY COMPLEX HOMO SAPIENS SERPIN HYDROLASE INHIBITOR
Ref.: AN INTEGRATIVE APPROACH COMBINING ION MOBILITY MASS SPECTROMETRY, X-RAY CRYSTALLOGRAPHY AND NMR SPECTRO STUDY THE CONFORMATIONAL DYNAMICS OF ALPHA 1 -ANTIT UPON LIGAND BINDING. PROTEIN SCI. 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4PYW - ACE THR THR ALA ILE NH2 n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4PYW - ACE THR THR ALA ILE NH2 n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4PYW - ACE THR THR ALA ILE NH2 n/a n/a
2 2VDY - HCY C21 H30 O5 C[C@]12CCC....
3 2V95 - HCY C21 H30 O5 C[C@]12CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE THR THR ALA ILE NH2; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE THR THR ALA ILE NH2 1 1
2 ACE PHE ALA THR ALA NH2 0.445946 0.775
3 ALA THR ALA ALA 0.433333 0.828571
4 ALA ILE ALA VAL 0.40625 0.756757
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PYW; Ligand: ACE THR THR ALA ILE NH2; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 4pyw.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CYB TYR 0.02985 0.40569 2.16718
2 3SJK LYS PRO VAL LEU ARG THR ALA 0.02821 0.40361 2.63158
3 5KJW 53C 0.02903 0.4071 2.9703
4 5EOO CIT 0.02169 0.40898 3.01887
5 4L3L 5FI 0.006045 0.41079 3.61842
6 4OEV OXL 0.0175 0.41437 3.9604
7 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.00449 0.44638 4.20792
8 2HBL AMP 0.01024 0.42865 4.45545
9 2Y2B AH0 0.01538 0.41869 4.81283
10 1LOP SIN ALA PRO ALA NIT 0.02635 0.41085 5.4878
11 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.007679 0.40886 7.36842
12 4DSU BZI 0.02711 0.40677 7.93651
13 1J71 THR ILE THR SER 0.01851 0.41359 8.38323
14 1N13 AG2 0.01637 0.41642 8.84956
15 2BVE PH5 0.01703 0.41654 22.6891
16 4Z2S NDG 0.006626 0.43928 23.9437
17 4Z2S NAG 0.006626 0.43928 23.9437
18 2OFE NAG 0.006764 0.43814 23.9437
19 2OFD NGA 0.009721 0.42904 23.9437
20 3I7V B4P 0.001981 0.4175 27.6119
Pocket No.: 2; Query (leader) PDB : 4PYW; Ligand: ACE THR THR ALA ILE NH2; Similar sites found: 35
This union binding pocket(no: 2) in the query (biounit: 4pyw.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BC5 5FX 0.02994 0.40586 1.9802
2 1OFL NGK GCD 0.009905 0.42865 2.22772
3 5A0U CHT 0.02314 0.40456 2.22772
4 5G3N X28 0.002808 0.40254 2.3622
5 4IN9 SER TRP PHE PRO 0.02037 0.41097 2.40964
6 1VRP IOM 0.003759 0.44475 2.62467
7 4WKI 3PW 0.01285 0.40935 2.97872
8 4EYG VNL 0.01721 0.40321 2.98913
9 1RL4 BRR 0.02299 0.4047 3.19149
10 5EVY SAL 0.02821 0.40481 3.71287
11 1NX0 ALA LYS ALA ILE ALA 0.03434 0.40023 4.04624
12 4WUJ FMN 0.009876 0.40055 4.08163
13 4OAV ACP 0.004072 0.42503 4.20792
14 2CHT TSA 0.02332 0.40856 4.72441
15 4I90 CHT 0.03768 0.40142 4.9505
16 2GBB CIT 0.01606 0.41263 5.76923
17 1WLJ U5P 0.02628 0.40492 5.82011
18 1I1E DM2 0.004828 0.44416 6.18812
19 3GP3 SEP 0.0356 0.40012 6.22568
20 3ZCB ATP 0.005496 0.42298 6.45161
21 2Y91 98J 0.0211 0.41943 6.79245
22 3HW5 AMP 0.01312 0.42459 6.89655
23 4DXG NDG FUC SIA GAL 0.03748 0.40227 7.35294
24 3P7N FMN 0.005253 0.41263 7.36434
25 5UGW GSH 0.001342 0.45239 7.42857
26 3N7S 3N7 0.01974 0.42401 7.82609
27 1OW4 2AN 0.01055 0.41755 8.52713
28 5CHR 4NC 0.007761 0.43719 8.75912
29 1S9D AFB 0.01627 0.40824 9.14634
30 3HP9 CF1 0.02122 0.41473 9.15842
31 5L2J 6UL 0.02067 0.40897 9.18367
32 1SBR VIB 0.01392 0.42025 11.5
33 1J6X MET 0.01255 0.42161 12.5
34 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.001702 0.45662 14.2857
35 4K4D HFQ 0.006797 0.40441 20.438
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