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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 (5)
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 5XW8 - ACE PRO ARG ASN n/a n/a
3 5XW9 - ACE PRO ARG TYR n/a n/a
4 5XWA - ACE PRO ARG TYR n/a n/a
5 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 with APoc: 130
This union binding pocket(no: 1) in the query (biounit: 1gg6.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZTS ADP None
2 4TL6 ANP None
3 2QIE 8CS None
4 1F5V FMN None
5 2QQ0 THM 1.52672
6 2QQ0 ANP 1.52672
7 4YHB FAD 2.29008
8 6B5Q PPI CZS 2KY MLY 1XY 2.29008
9 3C9U TPP 3.05344
10 3C9U ADP 3.05344
11 3RGA LSB 3.05344
12 1YZQ GNP 3.05344
13 5LEF GTP 3.05344
14 1DL5 SAH 3.09278
15 1D09 PAL 3.81679
16 3GC8 B45 3.81679
17 2BEK ATP 3.81679
18 1EKX PAL 3.81679
19 2I6A 5I5 3.81679
20 1Z83 AP5 3.81679
21 5I0U DCY 3.81679
22 5O5Y GLC 4.12371
23 5B3A 0JO 4.12371
24 2AE2 PTO 4.58015
25 6EXF LYS 4.58015
26 1ION ADP 4.58015
27 5TPV TYD 4.58015
28 6F8A HIS 4.58015
29 3QXV MTX 4.7619
30 5NEA 8V8 5.15464
31 2Y8E GNP 5.15464
32 4ZAC 4LU 5.15464
33 5UGH 8AJ 5.15464
34 6AM8 PLT 5.15464
35 3A06 NDP 5.15464
36 5WO4 B7V 5.15464
37 6CUZ FEV 5.15464
38 2A92 NAI 5.15464
39 2Y3S TIR 5.15464
40 3TFJ THG 5.34351
41 6CI9 NAP 5.34351
42 2XVF FAD 6.10687
43 4UAL 3FV 6.10687
44 4XV1 904 6.10687
45 4TMK T5A 6.10687
46 5GUD 2IT 6.10687
47 5GUD NDP 6.10687
48 3RG9 NDP 6.10687
49 3RG9 WRA 6.10687
50 1G3Q ADP 6.10687
51 2I7N ACO 6.10687
52 4UXH T5A 6.18557
53 1WOR RED 6.18557
54 3A2Y TS5 6.18557
55 3H8C NSZ 6.87023
56 4ITH RCM 6.87023
57 2OZL TPP 7.2165
58 3EXH TPP 7.2165
59 1KGI T4A 7.2165
60 4P86 5GP 7.2165
61 6H3O FAD 7.63359
62 2AIB ERG 8.24742
63 1R37 NAD 8.24742
64 1UWK NAD 8.24742
65 1UWK URO 8.24742
66 6HL7 CP 8.24742
67 4JWH SAH 8.24742
68 2WKV COA 8.24742
69 2JG1 TA6 8.24742
70 3ZKI WZV 8.39695
71 3ZLQ 6T9 8.39695
72 1T36 ADP 9.16031
73 4ZAD 4LU 9.16031
74 1PZG A3D 9.27835
75 1VJY 460 9.27835
76 4PLG NAI 9.27835
77 4PLG OXM 9.27835
78 1D6S MET PLP 9.92366
79 5DM1 5D7 9.92366
80 5DM1 SAH 9.92366
81 5F7R GLC GLC 9.92366
82 5O7E 9NB 10.3093
83 3FC4 EDO 10.3093
84 3JQM GTP 10.3093
85 2BLE 5GP 10.3093
86 1S5P LYS GLY GLY ALA ALY ARG HIS ARG 10.3093
87 6ER9 FAD 10.3093
88 6ER9 NAP 10.3093
89 1W4R TTP 10.3093
90 2BNF UTP 10.3093
91 3FV3 IVA VAL VAL STA ALA STA 10.687
92 2BNE U5P 11.3402
93 5EB4 FAD 11.4504
94 5OVK NDP 11.4504
95 1MRH FMC 11.4504
96 3JSX FAD 11.4504
97 3JSX CC2 11.4504
98 6F5W KG1 11.4504
99 4ZY1 4U5 12.2137
100 5FUW QBT 12.3711
101 5FUW THM 12.3711
102 1JE1 GMP 12.3711
103 3H0L ADP 13.4021
104 6C2Z P1T 13.7405
105 1ZVW PRP 14.433
106 5WYZ 7VF 14.433
107 1FM9 570 14.433
108 3ITJ FAD 14.5038
109 5AHS FAD 14.5038
110 4S3R 7SA 15.2672
111 6A1G 9OL 15.2672
112 4ZA8 4LU 15.4639
113 4ZA8 FZZ 15.4639
114 4ZA8 F5C 15.4639
115 2D8L UCD 15.4639
116 2WFG ZZB 15.4639
117 4AR8 IP8 GLY PRO ALA 18.3206
118 5G1N PAL 18.3206
119 2IU8 PLM 18.3206
120 5CPS GLC GLC GLC GLC GLC GLC GLC GLC 19.8473
121 5CPS GLC GLC GLC GLC GLC GLC GLC GLC GLC 19.8473
122 3FWY ADP 22.1374
123 4CYD CMP 22.9008
124 1OTH PAO 22.9008
125 2H6B 3C4 23.7113
126 6EQS BV8 24.7423
127 3AD8 NAD 25.7732
128 4NON GDP 26.8041
129 5F1V 3VN 31.9588
130 3PC3 P1T 31.9588
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