Receptor
PDB id Resolution Class Description Source Keywords
1GG6 1.4 Å EC: 3.4.21.1 CRYSTAL STRUCTURE OF GAMMA CHYMOTRYPSIN WITH N-ACETYL-PHENYL TRIFLUOROMETHYL KETONE BOUND AT THE ACTIVE SITE BOS TAURUS CHYMOTRYPSIN HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CORRELATION OF LOW-BARRIER HYDROGEN BONDING AND OXY BINDING IN TRANSITION STATE ANALOGUE COMPLEXES OF CHYMOTRYPSIN. BIOCHEMISTRY V. 40 2439 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
APF C:301;
Part of Protein;
none;
submit data
259.224 C12 H12 F3 N O2 CC(=O...
APL B:302;
Valid;
none;
submit data
277.24 C12 H14 F3 N O3 CC(=O...
CYS GLY VAL PRO ALA ILE GLN PRO VAL LEU A:1;
Invalid;
none;
submit data n/a n/a n/a n/a
EDO B:311;
B:313;
C:310;
C:312;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
SO4 B:305;
C:306;
C:307;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GG6 1.4 Å EC: 3.4.21.1 CRYSTAL STRUCTURE OF GAMMA CHYMOTRYPSIN WITH N-ACETYL-PHENYL TRIFLUOROMETHYL KETONE BOUND AT THE ACTIVE SITE BOS TAURUS CHYMOTRYPSIN HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CORRELATION OF LOW-BARRIER HYDROGEN BONDING AND OXY BINDING IN TRANSITION STATE ANALOGUE COMPLEXES OF CHYMOTRYPSIN. BIOCHEMISTRY V. 40 2439 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GG6 - APL C12 H14 F3 N O3 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GG6 - APL C12 H14 F3 N O3 CC(=O)N[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1GG6 - APL C12 H14 F3 N O3 CC(=O)N[C@....
2 1UHB - GLY LYS ASP SER CYS GLN GLY ASP SER n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: APL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 APL 1 1
2 APF 0.528302 0.74359
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GG6; Ligand: APL; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 1gg6.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QIE 8CS 0.02292 0.40142 None
2 4YHB FAD 0.03688 0.40821 2.29008
3 3C9U TPP 0.01127 0.43793 3.05344
4 3C9U ADP 0.00678 0.43099 3.05344
5 3PE2 E1B 0.03606 0.41113 3.05344
6 1A59 COA 0.02364 0.41198 3.81679
7 2I6A 5I5 0.01061 0.40756 3.81679
8 5I0U DCY 0.01383 0.40073 3.81679
9 5B3A 0JO 0.01868 0.40583 4.12371
10 1ION ADP 0.01316 0.40908 4.58015
11 3QXV MTX 0.005656 0.42627 4.7619
12 5UGH 8AJ 0.0234 0.4129 5.15464
13 4XV1 904 0.02872 0.41621 6.10687
14 4TMK T5A 0.03017 0.41543 6.10687
15 1SOW NAD 0.03704 0.41179 6.10687
16 2I7N ACO 0.02991 0.40043 6.10687
17 4ZW3 4S9 0.008762 0.42279 6.18557
18 3H8C NSZ 0.04464 0.40663 6.87023
19 1R37 NAD 0.02177 0.41344 8.24742
20 1UWK NAD 0.03093 0.41202 8.24742
21 2JG1 TA6 0.01563 0.40171 8.24742
22 4ZAD 4LU 0.04075 0.40145 9.16031
23 1VJY 460 0.03043 0.41551 9.27835
24 2VAR KDF 0.02895 0.4003 9.27835
25 1D6S MET PLP 0.005443 0.43501 9.92366
26 5DM1 SAH 0.03846 0.41139 9.92366
27 5DM1 5D7 0.03977 0.41139 9.92366
28 5F7R GLC GLC 0.02013 0.40136 9.92366
29 3FC4 EDO 0.02009 0.43119 10.3093
30 2BLE 5GP 0.01928 0.41992 10.3093
31 1S5P LYS GLY GLY ALA ALY ARG HIS ARG 0.01851 0.41384 10.3093
32 2BNF UTP 0.02841 0.41289 10.3093
33 3FV3 IVA VAL VAL STA ALA STA 0.03496 0.40393 10.687
34 4DE9 VTP 0.02663 0.40702 11.3402
35 5EB4 FAD 0.009167 0.44668 11.4504
36 3JSX FAD 0.01633 0.40849 11.4504
37 3JSX CC2 0.02544 0.40849 11.4504
38 4YEF 4CQ 0.03474 0.41137 13.4831
39 1FM9 570 0.02914 0.40511 14.433
40 4S3R 7SA 0.001701 0.48344 15.2672
41 2WFG ZZB 0.01085 0.4081 15.4639
42 4AR8 IP8 GLY PRO ALA 0.004071 0.43012 18.3206
43 3FWY ADP 0.006364 0.42672 22.1374
44 3AD8 NAD 0.03071 0.40193 25.7732
45 3PC3 P1T 0.02005 0.40595 31.9588
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