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 28 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 25 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 24 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: 136
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 BCO 0.606742 0.895833
14 3HC 0.606742 0.905263
15 IVC 0.606742 0.905263
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 MFK 0.597826 0.916667
26 ST9 0.597826 0.916667
27 5F9 0.597826 0.916667
28 UCC 0.597826 0.916667
29 MYA 0.597826 0.916667
30 DCC 0.597826 0.916667
31 MLC 0.597765 0.915789
32 A1S 0.597765 0.895833
33 COF 0.596685 0.858586
34 CMC 0.595506 0.895833
35 CAA 0.594444 0.905263
36 FAQ 0.593407 0.915789
37 4CA 0.593407 0.886598
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 HGG 0.587912 0.915789
46 BYC 0.587912 0.915789
47 COW 0.587912 0.926316
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 MRR 0.585106 0.916667
54 MRS 0.585106 0.916667
55 1CZ 0.583784 0.90625
56 CAJ 0.583333 0.895833
57 SCD 0.583333 0.894737
58 MC4 0.582418 0.87
59 MCD 0.581006 0.915789
60 2KQ 0.579235 0.936842
61 3CP 0.579235 0.895833
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 0ET 0.569149 0.896907
72 01A 0.569149 0.86
73 NMX 0.569061 0.833333
74 WCA 0.566138 0.896907
75 DAK 0.565445 0.887755
76 4CO 0.56383 0.886598
77 UOQ 0.563158 0.896907
78 HDC 0.563158 0.916667
79 NHW 0.563158 0.896907
80 NHM 0.563158 0.896907
81 CA8 0.562162 0.836538
82 COT 0.561224 0.895833
83 YE1 0.559783 0.885417
84 NHQ 0.556701 0.885417
85 CA3 0.555556 0.895833
86 4KX 0.554974 0.887755
87 COD 0.554913 0.884211
88 UCA 0.554455 0.936842
89 8Z2 0.554404 0.907216
90 HFQ 0.552083 0.896907
91 S0N 0.550265 0.915789
92 01K 0.548223 0.895833
93 1HA 0.543147 0.916667
94 CCQ 0.542105 0.878788
95 4BN 0.537383 0.89899
96 5TW 0.537383 0.89899
97 OXT 0.528037 0.938144
98 CA5 0.526829 0.86
99 93M 0.519048 0.90625
100 93P 0.516908 0.90625
101 JB3 0.508571 0.821053
102 CO7 0.502618 0.895833
103 G3A 0.497076 0.8
104 G5P 0.494186 0.8
105 COA MYR 0.482412 0.886598
106 COA PLM 0.482412 0.886598
107 PLM COA 0.482412 0.886598
108 G A A A 0.478022 0.78125
109 BSJ 0.477273 0.927083
110 U A G G 0.47541 0.770833
111 GFB 0.465517 0.810526
112 GDR 0.465517 0.810526
113 HMG 0.465 0.885417
114 GKE 0.45977 0.810526
115 GDD 0.45977 0.810526
116 GDC 0.45977 0.810526
117 JB2 0.457627 0.810526
118 G4M 0.449495 0.864583
119 GDX 0.438889 0.8
120 6CK 0.438202 0.77551
121 ACE SER ASP ALY THR NH2 COA 0.4329 0.876289
122 GPD 0.430939 0.842105
123 U G A 0.430693 0.757576
124 Y9Z 0.426966 0.863158
125 G3D 0.426901 0.768421
126 GKD 0.425414 0.810526
127 A G U 0.418719 0.757576
128 RFC 0.417062 0.916667
129 SFC 0.417062 0.916667
130 APC G U 0.416667 0.752577
131 191 0.413793 0.872549
132 GSP 0.410405 0.783505
133 GDP 0.405882 0.778947
134 ADQ 0.405714 0.757895
135 G1R 0.404624 0.789474
136 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: 115
This union binding pocket(no: 1) in the query (biounit: 4ea7.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.007735 0.4594 None
2 2E1A MSE 0.02242 0.42232 None
3 2VOH CIT 0.01309 0.4221 None
4 2NCD ADP 0.02743 0.42668 1.36364
5 2AHR NAP 0.0024 0.41774 1.36364
6 3F81 STT 0.01927 0.45711 1.63934
7 3VYW SAM 0.005634 0.42481 1.81818
8 1XDS SAM 0.01485 0.42153 1.81818
9 2DT5 NAD 0.0003567 0.45338 1.89573
10 4Q3S X7A 0.001682 0.42143 2.27273
11 1HKU NAD 0.001884 0.41927 2.27273
12 5AYC BGC BMA 0.006722 0.40897 2.27273
13 2PP3 LGT 0.004792 0.40606 2.27273
14 3S9K CIT 0.009257 0.50377 2.54237
15 2F1K NAP 0.0002924 0.46354 2.72727
16 5JE8 NAD 0.04819 0.4166 2.72727
17 4K28 NAD 0.0471 0.41292 2.72727
18 2QA1 FAD 0.002878 0.40296 2.72727
19 3G2O SAM 0.02346 0.40224 2.72727
20 1TDF NAP 0.006372 0.4015 2.72727
21 1JNR FAD 0.007327 0.40099 2.72727
22 3FZG SAM 0.005798 0.43805 3
23 3ABI NAD 0.002398 0.41775 3.18182
24 4JK3 NAD 0.00005648 0.40758 3.18182
25 3LST SAH 0.03805 0.40417 3.18182
26 2IYG FMN 0.0402 0.40344 3.22581
27 1BW9 NAD 0.00009699 0.49972 3.63636
28 1C1X NAD 0.000271 0.4649 3.63636
29 2F2U M77 0.01161 0.43135 3.63636
30 3SHR CMP 0.03577 0.40914 3.63636
31 2YG3 FAD 0.001492 0.40246 3.63636
32 1LVL NAD 0.0001016 0.50335 4.09091
33 1TV5 ORO 0.0017 0.45261 4.09091
34 1TV5 A26 0.001937 0.43337 4.09091
35 3K7S R52 0.04495 0.40373 4.46927
36 4E28 9MZ 0.009913 0.45393 4.54545
37 4OPC PGT 0.001624 0.43843 4.54545
38 3A1I UNU 0.02395 0.4171 4.54545
39 4J4H NAI 0.0008882 0.41626 4.54545
40 4J4H 1J1 0.0008626 0.41371 4.54545
41 2BKX F6R 0.03177 0.40492 4.54545
42 3AXB FAD 0.002445 0.40124 4.54545
43 1VKO NAD 0.004931 0.40085 4.54545
44 2FZW NAD 0.001382 0.4067 4.55764
45 1SS4 GSH 0.01571 0.47546 4.57516
46 3GFB NAD 0.001462 0.43179 5
47 3WMX NAD 0.005445 0.41116 5
48 4E5N NAD 0.0002525 0.40314 5
49 4F4S EFO 0.04478 0.412 5.26316
50 2ZO9 MLI 0.001401 0.47013 5.45455
51 2HJR APR 0.0009877 0.45162 5.45455
52 1B74 DGN 0.01919 0.4434 5.45455
53 1V5F TPP 0.00001933 0.43299 5.45455
54 1V5F FAD 0.00001933 0.43299 5.45455
55 1GET NAP 0.00427 0.40667 5.45455
56 1GET FAD 0.004177 0.40575 5.45455
57 3AYI FAD 0.002529 0.40483 5.45455
58 3AYI HCI 0.002667 0.40483 5.45455
59 2BH9 NAP 0.002352 0.45717 5.90909
60 2IXB NAD 0.0007425 0.4349 5.90909
61 2NPX FAD 0.001005 0.40397 5.90909
62 4AP3 NAP 0.003975 0.40316 5.90909
63 3GD4 NAD 0.006651 0.40255 5.90909
64 3OA2 NAD 0.002371 0.42056 6.36364
65 1Y8Q ATP 0.0002916 0.4708 6.81818
66 2NXE SAM 0.001154 0.46365 6.81818
67 3EGV SAH 0.00236 0.453 6.81818
68 3BAZ NAP 0.001315 0.43971 6.81818
69 1JG3 ADN 0.006051 0.42995 6.81818
70 3CGD NAD 0.004451 0.41073 6.81818
71 1V6A TRE 0.006741 0.45877 7.27273
72 1WDA BAG 0.01627 0.42882 7.27273
73 2RGO FAD 0.0008918 0.40255 7.27273
74 2V5E SCR 0.01845 0.46553 7.5
75 1EZ4 NAD 0.001365 0.43596 7.72727
76 2VHW NAI 0.0004101 0.41128 7.72727
77 3FSY SCA 0.005138 0.41487 7.83133
78 1NPD NAD 0.0008083 0.45192 7.98611
79 3JV7 NAD 0.00185 0.42218 8.18182
80 3A2Y TS5 0.01047 0.41838 8.62944
81 3UOY NAP 0.005583 0.40115 8.63636
82 2XD9 XD9 0.0002332 0.40577 8.98204
83 1RZM PEP 0.009979 0.44335 9.09091
84 1LDM NAD 0.004138 0.40844 9.09091
85 1Z44 NPO 0.03261 0.45862 9.46746
86 1ZMD NAI 0.000972 0.44521 9.54545
87 1HDG NAD 0.004736 0.41635 9.54545
88 2RAB NAD 0.003732 0.40753 10
89 3PLN U5P 0.01097 0.44138 10.4545
90 2Z9V PXM 0.01443 0.43569 10.4545
91 1T26 GBD 0.00001649 0.41436 10.9091
92 3LZW NAP 0.003103 0.40557 10.9091
93 1SAY PYR 0.0004676 0.40471 10.9091
94 3N5B ADP 0.0006371 0.41834 11.6071
95 2YVF FAD 0.001684 0.41657 12.2727
96 2YVF NAD 0.001765 0.41657 12.2727
97 3T31 DCQ 0.003166 0.40451 12.2727
98 3T31 FAD 0.003046 0.40358 12.2727
99 1MO9 FAD 0.003241 0.41643 12.7273
100 1MO9 KPC 0.00572 0.40774 12.7273
101 1O9U ADZ 0.02233 0.45348 13.1818
102 2PR5 FMN 0.02031 0.40358 14.3939
103 4F8L GAL 0.01486 0.47965 15.1724
104 1CER NAD 0.001689 0.43214 16.3636
105 2QIA U20 0.00007133 0.42601 18.6364
106 1D1T NAD 0.0003849 0.40008 18.6364
107 1KGQ SCO 0.001041 0.41482 19.3431
108 1KGQ NPI 0.0009778 0.41482 19.3431
109 3FS8 ACO 0.000002194 0.50778 22.7273
110 3FS8 TDR 0.000002056 0.50619 22.7273
111 4EMI NAD 0.001835 0.41523 24.5455
112 3I3X U22 0.000002741 0.50184 26.8182
113 1SSQ CYS 0.0000004984 0.47695 30.4545
114 1KRR ACO 0.000221 0.46504 34.9754
115 4HZD COA 0.0000002204 0.44915 42.2727
Pocket No.: 2; Query (leader) PDB : 4EA7; Ligand: COA; Similar sites found: 61
This union binding pocket(no: 2) in the query (biounit: 4ea7.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.007735 0.4594 None
2 2E1A MSE 0.02242 0.42232 None
3 2AHR NAP 0.00003997 0.46672 1.36364
4 2NCD ADP 0.02743 0.42668 1.36364
5 3F81 STT 0.01927 0.45711 1.63934
6 1HKU NAD 0.00003656 0.46431 2.27273
7 4Q3S X7A 0.001682 0.42143 2.27273
8 5AYC BGC BMA 0.006722 0.40897 2.27273
9 2PP3 LGT 0.004792 0.40606 2.27273
10 3S9K CIT 0.009257 0.50377 2.54237
11 1VL8 NAP 0.000128 0.44083 2.72727
12 5JE8 NAD 0.04819 0.4166 2.72727
13 4K28 NAD 0.0471 0.41292 2.72727
14 3Q3C NAD 0.000001198 0.40585 3.18182
15 2IYG FMN 0.0402 0.40344 3.22581
16 2F2U M77 0.01161 0.43135 3.63636
17 1GR0 NAD 0.000006527 0.4109 3.63636
18 3SHR CMP 0.03577 0.40914 3.63636
19 1DXY NAD 0.00005416 0.40237 3.63636
20 1TV5 ORO 0.0017 0.45261 4.09091
21 1TV5 A26 0.001937 0.43337 4.09091
22 1GEE NAD 0.001345 0.41493 4.09091
23 4E28 9MZ 0.009913 0.45393 4.54545
24 3SJU NDP 0.001031 0.41857 4.54545
25 3A1I UNU 0.02395 0.4171 4.54545
26 1SS4 GSH 0.01571 0.47546 4.57516
27 1LTH NAD 0.0000004932 0.42118 5
28 4F4S EFO 0.04478 0.412 5.26316
29 2ZO9 MLI 0.001401 0.47013 5.45455
30 1V5F TPP 0.00001933 0.43299 5.45455
31 1V5F FAD 0.00001933 0.43299 5.45455
32 1RM4 NDP 0.000003918 0.40412 5.45455
33 2BH9 NAP 0.00004547 0.52023 5.90909
34 2NPX NAD 0.000004159 0.41726 5.90909
35 2I3G NAP 0.002047 0.40668 5.90909
36 2NPX FAD 0.001005 0.40397 5.90909
37 1V6A TRE 0.0002012 0.53148 7.27273
38 1WDA BAG 0.01627 0.42882 7.27273
39 2V5E SCR 0.01845 0.46553 7.5
40 3A2Y TS5 0.01047 0.41838 8.62944
41 2XD9 XD9 0.0002332 0.40577 8.98204
42 1RZM PEP 0.009979 0.44335 9.09091
43 1Z44 NPO 0.03261 0.45862 9.46746
44 1HDG NAD 0.00007952 0.47207 9.54545
45 3PLN U5P 0.01097 0.44138 10.4545
46 2Z9V PXM 0.01443 0.43569 10.4545
47 1SAY PYR 0.0000005006 0.45874 10.9091
48 1T26 NAI 0.00001649 0.41436 10.9091
49 1T26 GBD 0.00001649 0.41436 10.9091
50 3N5B ADP 0.0006371 0.41834 11.6071
51 1O9U ADZ 0.02233 0.45348 13.1818
52 2PR5 FMN 0.02031 0.40358 14.3939
53 4F8L GAL 0.01486 0.47965 15.1724
54 1KGQ NPI 0.0000001129 0.446 19.3431
55 1KGQ SCO 0.0000001332 0.446 19.3431
56 3FS8 TDR 0.00000000002465 0.51615 22.7273
57 3FS8 ACO 0.0000004075 0.43638 22.7273
58 4AAW R84 0.0000000604 0.42369 25.9091
59 3I3X U22 0.00000000002399 0.51788 26.8182
60 1SSQ CYS 0.000000000002567 0.50008 30.4545
61 4HZD COA 0.00000000000238 0.47242 42.2727
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