Receptor
PDB id Resolution Class Description Source Keywords
4EA9 0.9 Å EC: 2.3.1.- X-RAY STRUCTURE OF GDP-PEROSAMINE N-ACETYLTRANSFERASE IN COM TRANSITION STATE ANALOG AT 0.9 ANGSTROM RESOLUTION CAULOBACTER VIBRIOIDES BETA HELIX ACETYLTRANSFERASE ACETYL COENZYME A GDP-PEROSATRANSFERASE
Ref.: CATALYTIC MECHANISM OF PEROSAMINE N-ACETYLTRANSFERA REVEALED BY HIGH-RESOLUTION X-RAY CRYSTALLOGRAPHIC AND KINETIC ANALYSES. BIOCHEMISTRY V. 51 3433 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1002;
A:1003;
A:1004;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
JBT A:1001;
Valid;
none;
submit data
1381.93 C39 H64 N13 O30 P5 S C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EA7 1 Å EC: 2.3.1.- X-RAY CRYSTAL STRUCTURE OF PERB FROM CAULOBACTER CRESCENTUS WITH COA AND GDP-PEROSAMINE AT 1.0 ANGSTROM RESOLUTION CAULOBACTER VIBRIOIDES BETA HELIX ACETYLTRANSFERASE ACETYL COENZYME A TRANSFERAS
Ref.: CATALYTIC MECHANISM OF PEROSAMINE N-ACETYLTRANSFERA REVEALED BY HIGH-RESOLUTION X-RAY CRYSTALLOGRAPHIC AND KINETIC ANALYSES. BIOCHEMISTRY V. 51 3433 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 33 families.
1 4EA7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 4EA9 - JBT C39 H64 N13 O30 P5 S C[C@@H]1[C....
3 4EAA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 4EAB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 4EA8 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 4EA7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 4EA9 - JBT C39 H64 N13 O30 P5 S C[C@@H]1[C....
3 4EAA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 4EAB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 4EA8 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 4EA7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 4EA9 - JBT C39 H64 N13 O30 P5 S C[C@@H]1[C....
3 4EAA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 4EAB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 4EA8 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JBT; Similar ligands found: 139
No: Ligand ECFP6 Tc MDL keys Tc
1 JBT 1 1
2 CO6 0.622857 0.915789
3 COK 0.617143 0.876289
4 COS 0.616279 0.876289
5 CAO 0.616279 0.867347
6 1HE 0.615819 0.896907
7 1GZ 0.614525 0.886598
8 IRC 0.614525 0.905263
9 MCA 0.61236 0.926316
10 2MC 0.610169 0.878788
11 ACO 0.609195 0.926316
12 OXK 0.607955 0.915789
13 3HC 0.606742 0.905263
14 IVC 0.606742 0.905263
15 BCO 0.606742 0.895833
16 1VU 0.60452 0.90625
17 FYN 0.602273 0.894737
18 3KK 0.602273 0.915789
19 2NE 0.601093 0.916667
20 SCA 0.6 0.915789
21 HXC 0.598901 0.916667
22 SOP 0.59887 0.895833
23 0T1 0.598837 0.875
24 COA 0.598837 0.894737
25 UCC 0.597826 0.916667
26 ST9 0.597826 0.916667
27 DCC 0.597826 0.916667
28 MYA 0.597826 0.916667
29 5F9 0.597826 0.916667
30 MFK 0.597826 0.916667
31 A1S 0.597765 0.895833
32 MLC 0.597765 0.915789
33 COF 0.596685 0.858586
34 CMC 0.595506 0.895833
35 CAA 0.594444 0.905263
36 4CA 0.593407 0.886598
37 FAQ 0.593407 0.915789
38 CO8 0.592391 0.916667
39 1CV 0.591398 0.915789
40 2CP 0.59116 0.90625
41 YNC 0.590426 0.886598
42 GRA 0.590164 0.915789
43 AMX 0.588571 0.884211
44 30N 0.588571 0.825243
45 BYC 0.587912 0.915789
46 COW 0.587912 0.926316
47 HGG 0.587912 0.915789
48 HAX 0.587571 0.857143
49 DCA 0.587209 0.875
50 TGC 0.586957 0.90625
51 COO 0.585635 0.895833
52 CMX 0.585227 0.894737
53 MRS 0.585106 0.916667
54 MRR 0.585106 0.916667
55 1CZ 0.583784 0.90625
56 SCD 0.583333 0.894737
57 CAJ 0.583333 0.895833
58 MC4 0.582418 0.87
59 MCD 0.581006 0.915789
60 3CP 0.579235 0.895833
61 2KQ 0.579235 0.936842
62 ETB 0.578035 0.864583
63 SCO 0.576271 0.894737
64 BCA 0.576087 0.90625
65 CIC 0.575269 0.895833
66 CS8 0.574468 0.907216
67 FAM 0.573034 0.857143
68 FCX 0.573034 0.867347
69 CA6 0.572222 0.836538
70 0FQ 0.572192 0.895833
71 F8G 0.569231 0.918367
72 01A 0.569149 0.86
73 0ET 0.569149 0.896907
74 NMX 0.569061 0.833333
75 WCA 0.566138 0.896907
76 DAK 0.565445 0.887755
77 4CO 0.56383 0.886598
78 UOQ 0.563158 0.896907
79 NHM 0.563158 0.896907
80 NHW 0.563158 0.896907
81 HDC 0.563158 0.916667
82 CA8 0.562162 0.836538
83 COT 0.561224 0.895833
84 YE1 0.559783 0.885417
85 NHQ 0.556701 0.885417
86 CA3 0.555556 0.895833
87 4KX 0.554974 0.887755
88 COD 0.554913 0.884211
89 UCA 0.554455 0.936842
90 8Z2 0.554404 0.907216
91 HFQ 0.552083 0.896907
92 S0N 0.550265 0.915789
93 01K 0.548223 0.895833
94 1HA 0.543147 0.916667
95 CCQ 0.542105 0.878788
96 5TW 0.537383 0.89899
97 4BN 0.537383 0.89899
98 OXT 0.528037 0.938144
99 CA5 0.526829 0.86
100 93M 0.519048 0.90625
101 93P 0.516908 0.90625
102 7L1 0.516304 0.926316
103 JB3 0.508571 0.821053
104 CO7 0.502618 0.895833
105 G3A 0.497076 0.8
106 G5P 0.494186 0.8
107 PLM COA 0.482412 0.886598
108 COA PLM 0.482412 0.886598
109 A G 0.478022 0.770833
110 G A A A 0.478022 0.78125
111 BSJ 0.477273 0.927083
112 U A G G 0.47541 0.770833
113 GDR 0.465517 0.810526
114 GFB 0.465517 0.810526
115 HMG 0.465 0.885417
116 GKE 0.45977 0.810526
117 GDC 0.45977 0.810526
118 GDD 0.45977 0.810526
119 JB2 0.457627 0.810526
120 G4M 0.449495 0.864583
121 ASP ASP ASP ILE CMC NH2 0.439815 0.857143
122 GDX 0.438889 0.8
123 6CK 0.438202 0.77551
124 GPD 0.430939 0.842105
125 Y9Z 0.426966 0.863158
126 G3D 0.426901 0.768421
127 GKD 0.425414 0.810526
128 ACE SER ASP ALY THR NH2 COA 0.423581 0.876289
129 A G U 0.418719 0.757576
130 SFC 0.417062 0.916667
131 RFC 0.417062 0.916667
132 APC G U 0.416667 0.752577
133 A G U U 0.415459 0.757576
134 191 0.413793 0.872549
135 GSP 0.410405 0.783505
136 GDP 0.405882 0.778947
137 ADQ 0.405714 0.757895
138 G1R 0.404624 0.789474
139 GP3 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EA7; Ligand: JB2; 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: 4ea7.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4EA7; Ligand: JB2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ea7.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4EA7; Ligand: JB2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ea7.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4EA7; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ea7.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4EA7; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4ea7.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4EA7; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4ea7.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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