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 34 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 31 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 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....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JBT; Similar ligands found: 151
No: Ligand ECFP6 Tc MDL keys Tc
1 JBT 1 1
2 CO6 0.622857 0.915789
3 COK 0.617143 0.876289
4 CAO 0.616279 0.867347
5 COS 0.616279 0.876289
6 1HE 0.615819 0.896907
7 IRC 0.614525 0.905263
8 1GZ 0.614525 0.886598
9 MCA 0.61236 0.926316
10 2MC 0.610169 0.878788
11 ACO 0.609195 0.926316
12 YXR 0.608939 0.836538
13 YXS 0.608939 0.836538
14 OXK 0.607955 0.915789
15 IVC 0.606742 0.905263
16 3HC 0.606742 0.905263
17 BCO 0.606742 0.895833
18 1VU 0.60452 0.90625
19 3KK 0.602273 0.915789
20 FYN 0.602273 0.894737
21 2NE 0.601093 0.916667
22 SCA 0.6 0.915789
23 HXC 0.598901 0.916667
24 SOP 0.59887 0.895833
25 0T1 0.598837 0.875
26 COA 0.598837 0.894737
27 UCC 0.597826 0.916667
28 MYA 0.597826 0.916667
29 5F9 0.597826 0.916667
30 ST9 0.597826 0.916667
31 MFK 0.597826 0.916667
32 DCC 0.597826 0.916667
33 A1S 0.597765 0.895833
34 MLC 0.597765 0.915789
35 COF 0.596685 0.858586
36 CMC 0.595506 0.895833
37 CAA 0.594444 0.905263
38 4CA 0.593407 0.886598
39 FAQ 0.593407 0.915789
40 CO8 0.592391 0.916667
41 1CV 0.591398 0.915789
42 2CP 0.59116 0.90625
43 YNC 0.590426 0.886598
44 GRA 0.590164 0.915789
45 30N 0.588571 0.825243
46 AMX 0.588571 0.884211
47 BYC 0.587912 0.915789
48 KFV 0.587912 0.881188
49 HGG 0.587912 0.915789
50 COW 0.587912 0.926316
51 HAX 0.587571 0.857143
52 DCA 0.587209 0.875
53 TGC 0.586957 0.90625
54 COO 0.585635 0.895833
55 CMX 0.585227 0.894737
56 MRR 0.585106 0.916667
57 MRS 0.585106 0.916667
58 1CZ 0.583784 0.90625
59 SCD 0.583333 0.894737
60 CAJ 0.583333 0.895833
61 MC4 0.582418 0.87
62 MCD 0.581006 0.915789
63 3CP 0.579235 0.895833
64 2KQ 0.579235 0.936842
65 ETB 0.578035 0.864583
66 SCO 0.576271 0.894737
67 BCA 0.576087 0.90625
68 CIC 0.575269 0.895833
69 CS8 0.574468 0.907216
70 FAM 0.573034 0.857143
71 FCX 0.573034 0.867347
72 YZS 0.572222 0.836538
73 CA6 0.572222 0.836538
74 KGP 0.572222 0.836538
75 0FQ 0.572192 0.895833
76 F8G 0.569231 0.918367
77 01A 0.569149 0.86
78 0ET 0.569149 0.896907
79 NMX 0.569061 0.833333
80 LCV 0.568306 0.846154
81 SO5 0.568306 0.846154
82 WCA 0.566138 0.896907
83 J5H 0.565445 0.915789
84 DAK 0.565445 0.887755
85 4CO 0.56383 0.886598
86 NHW 0.563158 0.896907
87 HDC 0.563158 0.916667
88 UOQ 0.563158 0.896907
89 NHM 0.563158 0.896907
90 CA8 0.562162 0.836538
91 COT 0.561224 0.895833
92 YE1 0.559783 0.885417
93 NHQ 0.556701 0.885417
94 CA3 0.555556 0.895833
95 4KX 0.554974 0.887755
96 COD 0.554913 0.884211
97 UCA 0.554455 0.936842
98 8Z2 0.554404 0.907216
99 KGJ 0.554348 0.861386
100 KGA 0.553763 0.871287
101 HFQ 0.552083 0.896907
102 S0N 0.550265 0.915789
103 01K 0.548223 0.895833
104 1HA 0.543147 0.916667
105 CCQ 0.542105 0.878788
106 5TW 0.537383 0.89899
107 4BN 0.537383 0.89899
108 OXT 0.528037 0.938144
109 CA5 0.526829 0.86
110 93M 0.519048 0.90625
111 93P 0.516908 0.90625
112 7L1 0.516304 0.926316
113 JB3 0.508571 0.821053
114 CO7 0.502618 0.895833
115 N9V 0.502564 0.867347
116 G3A 0.497076 0.8
117 G5P 0.494186 0.8
118 PLM COA 0.482412 0.886598
119 COA PLM 0.482412 0.886598
120 A G 0.478022 0.770833
121 G A A A 0.478022 0.78125
122 BSJ 0.477273 0.927083
123 COA FLC 0.475936 0.864583
124 U A G G 0.47541 0.770833
125 GDR 0.465517 0.810526
126 GFB 0.465517 0.810526
127 HMG 0.465 0.885417
128 GDC 0.45977 0.810526
129 GDD 0.45977 0.810526
130 GKE 0.45977 0.810526
131 JB2 0.457627 0.810526
132 G4M 0.449495 0.864583
133 ASP ASP ASP ILE CMC NH2 0.439815 0.857143
134 GDX 0.438889 0.8
135 6CK 0.438202 0.77551
136 GPD 0.430939 0.842105
137 Y9Z 0.426966 0.863158
138 G3D 0.426901 0.768421
139 GKD 0.425414 0.810526
140 ACE SER ASP ALY THR NH2 COA 0.423581 0.876289
141 A G U 0.418719 0.757576
142 RFC 0.417062 0.916667
143 SFC 0.417062 0.916667
144 APC G U 0.416667 0.752577
145 A G U U 0.415459 0.757576
146 191 0.413793 0.872549
147 GSP 0.410405 0.783505
148 GDP 0.405882 0.778947
149 ADQ 0.405714 0.757895
150 G1R 0.404624 0.789474
151 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: 1
This union binding pocket(no: 1) in the query (biounit: 4ea7.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 5T2Y 753 46.9697
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: 1
This union binding pocket(no: 4) in the query (biounit: 4ea7.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 5T2Y 753 46.9697
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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