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 313 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 = 165.3 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 277 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 = 165.3 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 212 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 = 165.3 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 (2D)
Ligand no: 1; Ligand: 93M; Similar ligands found: 136
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 01A 0.676647 0.945652
19 0ET 0.676647 0.945055
20 CAO 0.675159 0.934066
21 COS 0.675159 0.944444
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 3KK 0.658385 0.944444
36 FYN 0.658385 0.965909
37 CAJ 0.656442 0.944444
38 FCX 0.65625 0.934066
39 HFQ 0.654971 0.966667
40 MC4 0.654545 0.894737
41 SCA 0.654545 0.966292
42 CA6 0.654321 0.877551
43 COK 0.654321 0.944444
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 BCO 0.652439 0.944444
49 3HC 0.652439 0.955056
50 IVC 0.652439 0.955056
51 1HE 0.652439 0.945055
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 DCC 0.641176 0.923913
71 UCC 0.641176 0.923913
72 ST9 0.641176 0.923913
73 5F9 0.641176 0.923913
74 MFK 0.641176 0.923913
75 MYA 0.641176 0.923913
76 NMX 0.640244 0.875
77 SCO 0.639752 0.965909
78 MRR 0.635838 0.923913
79 MRS 0.635838 0.923913
80 1CZ 0.635294 0.955556
81 YXR 0.634731 0.858586
82 YXS 0.634731 0.858586
83 KFV 0.630952 0.867347
84 IRC 0.630952 0.955056
85 1GZ 0.630952 0.934066
86 YE1 0.628743 0.955056
87 CA3 0.627778 0.988636
88 BCA 0.627219 0.955556
89 1CV 0.624277 0.966292
90 YZS 0.624242 0.858586
91 KGP 0.624242 0.858586
92 1HA 0.623595 0.945055
93 YNC 0.622857 0.934066
94 KGA 0.621302 0.876289
95 J5H 0.613636 0.966292
96 RMW 0.610811 0.945055
97 8Z2 0.610169 0.913979
98 SO5 0.609467 0.868687
99 LCV 0.609467 0.868687
100 S0N 0.606936 0.966292
101 WCA 0.605714 0.945055
102 KGJ 0.60355 0.865979
103 4KX 0.602273 0.934783
104 DAK 0.595506 0.956044
105 CCQ 0.579545 0.924731
106 UCA 0.573684 0.945055
107 F8G 0.572973 0.925532
108 ACE SER ASP ALY THR NH2 COA 0.570707 0.944444
109 N9V 0.553073 0.913043
110 7L1 0.552941 0.934066
111 CO7 0.545455 0.944444
112 ASP ASP ASP ILE NH2 CMC 0.541667 0.944444
113 OXT 0.536946 0.905263
114 4BN 0.531707 0.905263
115 5TW 0.531707 0.905263
116 COD 0.53012 0.954545
117 JBT 0.519048 0.90625
118 BUA COA 0.511111 0.912088
119 MET VAL ASN ALA CMC 0.507317 0.923077
120 6NA COA 0.505435 0.892473
121 EO3 COA 0.505376 0.892473
122 DCR COA 0.505376 0.892473
123 X90 COA 0.505376 0.892473
124 PLM COA 0.505376 0.892473
125 DAO COA 0.505376 0.892473
126 DKA COA 0.505376 0.892473
127 MYR COA 0.505376 0.892473
128 BSJ 0.504854 0.977778
129 HMG 0.502703 0.933333
130 COA FLC 0.5 0.932584
131 ACE MET LEU GLY PRO NH2 COA 0.483871 0.923077
132 5AD NJS 0.438424 0.924731
133 PAP 0.432258 0.784091
134 RFC 0.42 0.945055
135 SFC 0.42 0.945055
136 0WD 0.403315 0.782609
Similar Ligands (3D)
Ligand no: 1; Ligand: 93M; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KOT; Ligand: CE3; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4kot.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 6TH0 ACO 5.55556
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