Receptor
PDB id Resolution Class Description Source Keywords
5VDB 1.4 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF A GNAT SUPERFAMILY ACETYLTRANSFERASE PA COMPLEX WITH BISUBSTRATE ANALOG 3 PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 GNAT ACETYLTRANSFERASE BISUBSTRATE INHIBITOR STRUCTURAL GPSI-BIOLOGY MIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: GENERATING ENZYME AND RADICAL-MEDIATED BISUBSTRATES FOR INVESTIGATING GCN5-RELATED N-ACETYLTRANSFERASES FEBS LETT. V. 591 2348 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:201;
A:203;
A:205;
A:204;
A:206;
A:202;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
93M A:207;
Valid;
Atoms found MORE than expected: % Diff = 1.365;
submit data
1128.93 C39 H59 N10 O21 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KOT 1.55 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF A GNAT SUPERFAMILY ACETYLTRANSFERASE PA COMPLEX WITH CEFOTAXIME PSEUDOMONAS AERUGINOSA STRUCTURAL GENOMICS PSI-BIOLOGY MIDWEST CENTER FOR STRUCTUGENOMICS MCSG TRANSFERASE
Ref.: STRUCTURAL, FUNCTIONAL, AND INHIBITION STUDIES OF A GCN5-RELATED N-ACETYLTRANSFERASE (GNAT) SUPERFAMILY PA4794: A NEW C-TERMINAL LYSINE PROTEIN ACETYLTRANS FROM PSEUDOMONAS AERUGINOSA. J.BIOL.CHEM. V. 288 30223 2013
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 4KOX Kd = 16.9 uM CLS C16 H16 N2 O6 S2 CC(=O)OCC1....
2 4KLW - KLW C8 H7 N O3 c1ccc(c(c1....
3 4KOV Kd = 176.7 uM KOV C16 H16 N4 O8 S CO/N=C(/c1....
4 4L8A Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 4KLV Kd = 165 uM KLV C10 H9 O6 P CC1=CC(=O)....
6 4KOY - CSC C16 H22 N3 O8 S CC(=O)OCC1....
7 4KOT Kd = 3.5 uM CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
8 5VD6 - 93P C37 H56 N9 O20 P3 S CC(C)(COP(....
9 4KOW Kd = 49.3 uM CFX C16 H17 N3 O7 S2 CO[C@@]1([....
10 4KOR - 4KR C10 H12 N2 O5 S CC(=O)OCC1....
11 4KOU - C04 C16 H15 N5 O7 S2 C=CC1=C(N2....
12 4KOS - 4KO C15 H17 N7 O5 S3 Cn1c(nnn1)....
13 4KUB Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5VDB - 93M C39 H59 N10 O21 P3 S CC(C)(COP(....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 4KOX Kd = 16.9 uM CLS C16 H16 N2 O6 S2 CC(=O)OCC1....
2 4KLW - KLW C8 H7 N O3 c1ccc(c(c1....
3 4KOV Kd = 176.7 uM KOV C16 H16 N4 O8 S CO/N=C(/c1....
4 4L8A Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 4KLV Kd = 165 uM KLV C10 H9 O6 P CC1=CC(=O)....
6 4KOY - CSC C16 H22 N3 O8 S CC(=O)OCC1....
7 4KOT Kd = 3.5 uM CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
8 5VD6 - 93P C37 H56 N9 O20 P3 S CC(C)(COP(....
9 4KOW Kd = 49.3 uM CFX C16 H17 N3 O7 S2 CO[C@@]1([....
10 4KOR - 4KR C10 H12 N2 O5 S CC(=O)OCC1....
11 4KOU - C04 C16 H15 N5 O7 S2 C=CC1=C(N2....
12 4KOS - 4KO C15 H17 N7 O5 S3 Cn1c(nnn1)....
13 4KUB Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5VDB - 93M C39 H59 N10 O21 P3 S CC(C)(COP(....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4KOX Kd = 16.9 uM CLS C16 H16 N2 O6 S2 CC(=O)OCC1....
2 4KLW - KLW C8 H7 N O3 c1ccc(c(c1....
3 4KOV Kd = 176.7 uM KOV C16 H16 N4 O8 S CO/N=C(/c1....
4 4L8A Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 4KLV Kd = 165 uM KLV C10 H9 O6 P CC1=CC(=O)....
6 4KOY - CSC C16 H22 N3 O8 S CC(=O)OCC1....
7 4KOT Kd = 3.5 uM CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
8 5VD6 - 93P C37 H56 N9 O20 P3 S CC(C)(COP(....
9 4KOW Kd = 49.3 uM CFX C16 H17 N3 O7 S2 CO[C@@]1([....
10 4KOR - 4KR C10 H12 N2 O5 S CC(=O)OCC1....
11 4KOU - C04 C16 H15 N5 O7 S2 C=CC1=C(N2....
12 4KOS - 4KO C15 H17 N7 O5 S3 Cn1c(nnn1)....
13 4KUB Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5VDB - 93M C39 H59 N10 O21 P3 S CC(C)(COP(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 93M; Similar ligands found: 112
No: Ligand ECFP6 Tc MDL keys Tc
1 93M 1 1
2 93P 0.880503 1
3 01K 0.790123 0.966292
4 NHQ 0.728916 0.977273
5 CMC 0.724359 0.988636
6 SOP 0.717949 0.966292
7 FAQ 0.708075 0.966292
8 0FQ 0.701219 0.988636
9 2CP 0.695652 0.977528
10 A1S 0.69375 0.966292
11 COF 0.691358 0.945055
12 3CP 0.691358 0.988636
13 COT 0.682081 0.988636
14 4CO 0.680723 0.977528
15 UOQ 0.678571 0.945055
16 NHW 0.678571 0.945055
17 NHM 0.678571 0.945055
18 0ET 0.676647 0.945055
19 01A 0.676647 0.945652
20 COS 0.675159 0.944444
21 CAO 0.675159 0.934066
22 CIC 0.674699 0.988636
23 CA5 0.674157 0.945652
24 CA8 0.670732 0.877551
25 MCA 0.668712 0.955556
26 4CA 0.666667 0.977528
27 ACO 0.666667 0.934066
28 MCD 0.664596 0.944444
29 OXK 0.664596 0.966292
30 MLC 0.662577 0.966292
31 BYC 0.660606 0.966292
32 1VU 0.660494 0.934066
33 CMX 0.660377 0.965909
34 TGC 0.658683 0.977528
35 FYN 0.658385 0.965909
36 3KK 0.658385 0.944444
37 CAJ 0.656442 0.944444
38 FCX 0.65625 0.934066
39 HFQ 0.654971 0.966667
40 SCA 0.654545 0.966292
41 MC4 0.654545 0.894737
42 COK 0.654321 0.944444
43 CA6 0.654321 0.877551
44 AMX 0.654088 0.954545
45 DCA 0.653846 0.922222
46 CS8 0.652941 0.934783
47 GRA 0.652695 0.966292
48 3HC 0.652439 0.955056
49 1HE 0.652439 0.945055
50 IVC 0.652439 0.955056
51 BCO 0.652439 0.944444
52 HGG 0.650602 0.966292
53 2KQ 0.650602 0.945055
54 COW 0.650602 0.955556
55 CO6 0.650307 0.944444
56 HDC 0.649123 0.923913
57 COO 0.648485 0.944444
58 CAA 0.648485 0.955056
59 SCD 0.646341 0.965909
60 2MC 0.646341 0.904255
61 FAM 0.645963 0.923077
62 0T1 0.64557 0.94382
63 COA 0.64557 0.965909
64 CO8 0.64497 0.923913
65 2NE 0.64497 0.945055
66 30N 0.64375 0.885417
67 ETB 0.643312 0.89011
68 HXC 0.642857 0.923913
69 HAX 0.641975 0.923077
70 MYA 0.641176 0.923913
71 MFK 0.641176 0.923913
72 ST9 0.641176 0.923913
73 DCC 0.641176 0.923913
74 UCC 0.641176 0.923913
75 5F9 0.641176 0.923913
76 NMX 0.640244 0.875
77 SCO 0.639752 0.965909
78 MRS 0.635838 0.923913
79 MRR 0.635838 0.923913
80 1CZ 0.635294 0.955556
81 IRC 0.630952 0.955056
82 1GZ 0.630952 0.934066
83 YE1 0.628743 0.955056
84 CA3 0.627778 0.988636
85 BCA 0.627219 0.955556
86 1CV 0.624277 0.966292
87 1HA 0.623595 0.945055
88 YNC 0.622857 0.934066
89 8Z2 0.610169 0.913979
90 S0N 0.606936 0.966292
91 WCA 0.605714 0.945055
92 4KX 0.602273 0.934783
93 DAK 0.595506 0.956044
94 CCQ 0.579545 0.924731
95 UCA 0.573684 0.945055
96 ACE SER ASP ALY THR NH2 COA 0.564356 0.944444
97 CO7 0.545455 0.944444
98 OXT 0.536946 0.905263
99 4BN 0.531707 0.905263
100 5TW 0.531707 0.905263
101 COD 0.53012 0.954545
102 JBT 0.519048 0.90625
103 COA MYR 0.505376 0.892473
104 COA PLM 0.505376 0.892473
105 PLM COA 0.505376 0.892473
106 BSJ 0.504854 0.977778
107 HMG 0.502703 0.933333
108 PAP 0.432258 0.784091
109 191 0.431579 0.84
110 SFC 0.42 0.945055
111 RFC 0.42 0.945055
112 0WD 0.403315 0.782609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KOT; Ligand: CE3; Similar sites found: 174
This union binding pocket(no: 1) in the query (biounit: 4kot.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UA3 COA 0.000005626 0.56131 None
2 1JGS SAL 0.0003662 0.51607 None
3 1QSN COA 0.00009816 0.50986 None
4 1WWZ ACO 0.0000001423 0.50838 None
5 3KP6 SAL 0.01105 0.44207 None
6 2ALG DAO 0.0138 0.43824 None
7 5N18 8HZ 0.02853 0.42091 None
8 3QMN A3P 0.03002 0.41939 None
9 1QSR ACO 0.0001113 0.41419 None
10 3NHB ADP 0.002089 0.48553 1.23457
11 1KUV CA5 0.00001709 0.45423 1.23457
12 5GVR LMR 0.005926 0.41766 1.23457
13 1N71 COA 0.0000008838 0.59783 1.85185
14 1S7N COA 0.000003316 0.57174 1.85185
15 2XT3 ADP 0.002236 0.48552 1.85185
16 3PQC GDP 0.02869 0.41913 1.85185
17 5T8U LPA 0.02832 0.40802 1.85185
18 2A5J GDP 0.02463 0.40769 1.85185
19 5GK9 ACO 0.000009073 0.52137 2.46914
20 2VZZ SCA 0.000007608 0.51565 2.46914
21 4B5P ACO 0.000007745 0.44922 2.46914
22 1OBD AMP 0.02986 0.43604 2.46914
23 3B6C SDN 0.01679 0.43188 2.46914
24 5X8I SQZ 0.01722 0.40879 2.46914
25 4K30 NLG 0.04286 0.40952 2.5
26 1BOB ACO 0.00000428 0.54972 3.08642
27 1G6H ADP 0.0005649 0.5258 3.08642
28 4PPF FLC 0.002526 0.48599 3.08642
29 4R2I ANP 0.007452 0.4511 3.08642
30 4WGF HX2 0.01615 0.4318 3.08642
31 5GJC ATP 0.01539 0.4254 3.08642
32 2ZR9 DTP 0.02236 0.41695 3.08642
33 1SKQ GDP 0.03899 0.40792 3.08642
34 5M04 GDP 0.04186 0.40626 3.08642
35 2PVF ACP 0.02642 0.40296 3.08642
36 5JPH COA 0.000004369 0.42815 3.47222
37 4U9W COA 0.00000001144 0.65309 3.7037
38 1GOJ ADP 0.001306 0.50036 3.7037
39 2NCD ADP 0.002745 0.47887 3.7037
40 1JI0 ATP 0.002506 0.47679 3.7037
41 3B5J 12D 0.003754 0.46727 3.7037
42 4URN NOV 0.007249 0.45175 3.7037
43 4C2X NHW 0.0001944 0.43885 3.7037
44 1TV5 N8E 0.01363 0.43682 3.7037
45 2ZFI ADP 0.0157 0.42495 3.7037
46 2B1N LYS ALA SER VAL GLY 0.01897 0.42469 3.7037
47 3EZ2 ADP 0.02394 0.41929 3.7037
48 1U1W 3HA 0.02248 0.40967 3.7037
49 4J0Q GDP 0.03743 0.40888 3.7037
50 1I4D GDP 0.01132 0.43662 4.32099
51 2Y7P SAL 0.01822 0.42994 4.32099
52 3KC1 2T6 0.008172 0.42081 4.32099
53 3CV2 OXL 0.04074 0.4167 4.32099
54 3SJK LYS PRO VAL LEU ARG THR ALA 0.04104 0.41257 4.32099
55 2GMH UQ5 0.009239 0.41211 4.32099
56 4UZI IMD 0.03815 0.41007 4.32099
57 3KTA AP5 0.01901 0.40993 4.32099
58 3GJ4 GDP 0.0315 0.40917 4.32099
59 3U6B GDP 0.04605 0.40402 4.32099
60 1YRE COA 0.00001934 0.40231 4.32099
61 3IX9 MTX 0.0298 0.40039 4.32099
62 2VBQ BSJ 0.00000008362 0.56732 4.93827
63 4QC6 30N 0.000003104 0.56125 4.93827
64 3R96 ACO 0.000007699 0.48211 4.93827
65 3R96 AMP 0.000007699 0.48211 4.93827
66 2OG2 MLI 0.002828 0.43883 4.93827
67 4CVN ADP 0.01258 0.43871 4.93827
68 3B9Q MLI 0.008735 0.43662 4.93827
69 4C2Z MYA 0.0002107 0.43066 4.93827
70 1Y63 ADP 0.01904 0.42059 4.93827
71 1IID NHM 0.0007079 0.41912 4.93827
72 1B0U ATP 0.02099 0.40784 4.93827
73 4DKX GDP 0.03649 0.40581 4.93827
74 1PVS 7HP 0.03451 0.40132 4.93827
75 5N1X 8HH 0.01416 0.43002 5.08475
76 2VEZ G6P 0.000000165 0.576 5.55556
77 2VEZ ACO 0.0000005078 0.56201 5.55556
78 3RC3 ANP 0.006131 0.45075 5.55556
79 2DPY ADP 0.01144 0.44097 5.55556
80 1V8K ANP 0.009484 0.43631 5.55556
81 2YNC YNC 0.0001412 0.43446 5.55556
82 5CQG 55C 0.01918 0.4262 5.55556
83 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.04077 0.42483 5.55556
84 4LC1 GDP 0.02288 0.41643 5.55556
85 4IEE AGS 0.03264 0.41208 5.55556
86 4H6U ACO 0.00004658 0.40269 5.55556
87 2AWN ADP 0.0001098 0.56839 6.17284
88 1G8S MET 0.008479 0.4496 6.17284
89 4YMU ATP 0.01146 0.43635 6.17284
90 3JQA DX4 0.02634 0.41398 6.17284
91 4QYS PLR 0.03994 0.40037 6.17284
92 3TDC 0EU 0.0002785 0.54662 6.79012
93 2CBZ ATP 0.0003334 0.52802 6.79012
94 2ZPA ACO 0.00000007561 0.48485 6.79012
95 4NZ6 DGL 0.04843 0.40837 6.79012
96 5AWM ANP 0.03437 0.40718 6.79012
97 5MRH Q9Z 0.04497 0.40457 6.79012
98 5TB5 GDP 0.02248 0.40327 6.79012
99 4ONT SIA GAL BGC 0.03805 0.41091 6.97674
100 4WZ6 ATP 0.002646 0.47974 7.40741
101 4AG5 ADP 0.005692 0.4605 7.40741
102 4YDS ATP 0.008822 0.44711 7.40741
103 2IYL GDP 0.01433 0.42701 7.40741
104 3TO7 COA 0.00002519 0.42635 7.40741
105 4A91 GLU 0.04159 0.42262 7.40741
106 3A3B FMN 0.0271 0.4164 7.40741
107 3A3B RBF 0.03215 0.41243 7.40741
108 1JWY ADP 0.02991 0.40681 7.40741
109 1G6O ADP 0.03228 0.40181 7.40741
110 3UEC ALA ARG TPO LYS 0.01224 0.44675 7.53425
111 3GJ8 GDP 0.04037 0.40012 7.6087
112 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.01146 0.44092 7.75194
113 1N13 AG2 0.04248 0.41222 7.9646
114 1CM0 COA 0.00005314 0.53942 8.02469
115 4NSQ COA 0.0002307 0.49751 8.02469
116 3N75 G4P 0.008645 0.44806 8.02469
117 4BQS ADP 0.01677 0.42346 8.02469
118 5H67 ATP 0.04003 0.40031 8.02469
119 2QQC AG2 0.04347 0.41137 8.03571
120 2QN6 GDP 0.04422 0.40497 8.60215
121 2W58 ADP 0.001063 0.5073 8.64198
122 5KTC FUH 0.00001704 0.47642 8.64198
123 5KTC COA 0.00001704 0.47642 8.64198
124 3W5J GDP 0.01661 0.43653 8.64198
125 2GN2 C5P 0.01531 0.43241 8.64198
126 1V0C KNC 0.000006929 0.41487 8.64198
127 4B47 GDP 0.02958 0.41437 8.64198
128 5H86 BCO 0.00004705 0.48827 9.25926
129 2GDJ ANP 0.01397 0.42759 9.25926
130 5XDR ADP 0.02146 0.41418 9.25926
131 3WY9 GDP 0.04373 0.40523 9.25926
132 3LRE ADP 0.000892 0.51041 9.87654
133 1IYK MYA 0.0001011 0.46449 9.87654
134 5E5U MLI 0.004565 0.45056 9.87654
135 2NUN ADP 0.0161 0.42849 9.87654
136 5H41 IFM 0.04371 0.40905 9.87654
137 1JJ7 ADP 0.0005752 0.52442 10.4938
138 3TE4 ACO 0.00000006074 0.63599 11.1111
139 5TCI MLI 0.01455 0.4385 11.1111
140 5LKT BCO 0.004803 0.41866 11.7284
141 4V03 ADP 0.02528 0.40713 12.3457
142 2ZFN ACO 0.0008847 0.4468 13.5802
143 4RI1 ACO 0.000005614 0.42711 13.5802
144 5JH2 A2P 0.02655 0.41689 13.5802
145 3LXR GDP 0.02716 0.40557 13.5802
146 1GXU 2HP 0.000359 0.49846 14.2857
147 2IL4 COA 0.000008068 0.57289 14.5631
148 2WJG GDP 0.04041 0.40348 14.8148
149 4M52 M52 0.02474 0.40128 14.8148
150 2B4B COA 0.000002129 0.58048 15.4321
151 2B4D COA 0.000001795 0.44017 15.4321
152 5K04 COA 0.0000005012 0.59589 16.0494
153 1JG3 VAL TYR PRO IAS HIS ALA 0.02986 0.41039 16.0494
154 2OBM ADP 0.04971 0.41037 16.0494
155 5LB3 ADP 0.04853 0.40278 16.0494
156 3W6G FLC 0.02711 0.42048 16.6667
157 5U83 ZN8 0.02387 0.42351 19.1358
158 3SXN COA 0.00001559 0.53578 20.3704
159 2CNT COA 0.00000003812 0.50589 20.625
160 1I1D COA 0.00000003339 0.64027 22.9814
161 1I1D 16G 0.0000001391 0.57375 22.9814
162 5HGZ ACO 0.00000002677 0.51254 23.4568
163 1M4I PAP 0.00004267 0.45631 23.4568
164 1M4I KAN 0.00004267 0.45631 23.4568
165 1M4I COA 0.00004267 0.45631 23.4568
166 2Q4V ACO 0.000000001804 0.67946 24.0741
167 2WPW ACO 0.00000107 0.61524 24.0741
168 2WPX ACO 0.0000002955 0.44882 24.0741
169 2V7Q ADP 0.03512 0.40669 24.0741
170 3D2M COA 0.000004936 0.52306 24.6914
171 1GHE ACO 0.00000001165 0.51595 28.3951
172 4R3L COA 0.0001885 0.43215 28.3951
173 4KVX ACO 0.000000003138 0.54499 35.2564
174 1QSM ACO 0.00000001799 0.63804 37.5
Feedback