Receptor
PDB id Resolution Class Description Source Keywords
5VD6 1.2 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF A GNAT SUPERFAMILY ACETYLTRANSFERASE PA COMPLEX WITH BISUBSTRATE ANALOG 6 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
93P A:207;
 Valid;
 none;
 submit data
1071.88 C37 H56 N9 O20 P3 S CC(C)...
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...
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: 93P; Similar ligands found: 138
No: Ligand ECFP6 Tc MDL keys Tc
1 93P 1 1
2 93M 0.880503 1
3 3CP 0.746753 0.988636
4 A1S 0.727273 0.966292
5 FAQ 0.719745 0.966292
6 2CP 0.717949 0.977528
7 CMC 0.714286 0.988636
8 SOP 0.707792 0.966292
9 CIC 0.70625 0.988636
10 CA3 0.704142 0.988636
11 ACO 0.699346 0.934066
12 0ET 0.697531 0.945055
13 CAO 0.697368 0.934066
14 COS 0.697368 0.944444
15 0FQ 0.691358 0.988636
16 MCA 0.689873 0.955556
17 4CA 0.6875 0.977528
18 01K 0.686391 0.966292
19 OXK 0.685897 0.966292
20 COF 0.68125 0.945055
21 BYC 0.68125 0.966292
22 FYN 0.679487 0.965909
23 3KK 0.679487 0.944444
24 FCX 0.677419 0.934066
25 2MC 0.677215 0.904255
26 DCA 0.675497 0.922222
27 AMX 0.675325 0.954545
28 COK 0.675159 0.944444
29 MCD 0.675159 0.944444
30 MLC 0.672956 0.966292
31 CMX 0.670968 0.965909
32 1VU 0.670886 0.934066
33 CO6 0.670886 0.944444
34 COW 0.670807 0.955556
35 2KQ 0.670807 0.945055
36 4CO 0.670732 0.977528
37 COO 0.66875 0.944444
38 NHM 0.668675 0.945055
39 NHW 0.668675 0.945055
40 UOQ 0.668675 0.945055
41 FAM 0.666667 0.923077
42 COA 0.666667 0.965909
43 01A 0.666667 0.945652
44 0T1 0.666667 0.94382
45 CAJ 0.666667 0.944444
46 MRS 0.664671 0.923913
47 MRR 0.664671 0.923913
48 MC4 0.664596 0.894737
49 SCA 0.664596 0.966292
50 30N 0.664516 0.885417
51 ETB 0.664474 0.89011
52 CS8 0.662651 0.934783
53 GRA 0.662577 0.966292
54 1HE 0.6625 0.945055
55 IVC 0.6625 0.955056
56 BCO 0.6625 0.944444
57 3HC 0.6625 0.955056
58 HGG 0.660494 0.966292
59 CA8 0.660494 0.877551
60 SCO 0.660256 0.965909
61 NHQ 0.658824 0.977273
62 HDC 0.658683 0.923913
63 TGC 0.658537 0.977528
64 CAA 0.658385 0.955056
65 SCD 0.65625 0.965909
66 CO8 0.654545 0.923913
67 2NE 0.654545 0.945055
68 1CZ 0.654545 0.955556
69 YXR 0.654321 0.858586
70 YXS 0.654321 0.858586
71 CA6 0.654088 0.877551
72 1CV 0.652695 0.966292
73 HXC 0.652439 0.923913
74 HAX 0.651899 0.923077
75 MYA 0.650602 0.923913
76 MFK 0.650602 0.923913
77 ST9 0.650602 0.923913
78 5F9 0.650602 0.923913
79 DCC 0.650602 0.923913
80 UCC 0.650602 0.923913
81 KFV 0.650307 0.867347
82 1GZ 0.650307 0.934066
83 IRC 0.650307 0.955056
84 YE1 0.648148 0.955056
85 BCA 0.646341 0.955556
86 HFQ 0.64497 0.966667
87 KGP 0.64375 0.858586
88 YZS 0.64375 0.858586
89 COT 0.643678 0.988636
90 1HA 0.641618 0.945055
91 KGA 0.640244 0.876289
92 NMX 0.639752 0.875
93 CA5 0.636872 0.945652
94 J5H 0.631579 0.966292
95 YNC 0.631579 0.934066
96 SO5 0.628049 0.868687
97 LCV 0.628049 0.868687
98 8Z2 0.627907 0.913979
99 RMW 0.627778 0.945055
100 S0N 0.625 0.966292
101 WCA 0.623529 0.945055
102 DAK 0.622093 0.956044
103 KGJ 0.621951 0.865979
104 4KX 0.619883 0.934783
105 F8G 0.588889 0.925532
106 7L1 0.579268 0.934066
107 CCQ 0.578035 0.924731
108 UCA 0.572192 0.945055
109 CO7 0.561404 0.944444
110 N9V 0.56 0.913043
111 COD 0.546584 0.954545
112 OXT 0.542714 0.905263
113 4BN 0.537313 0.905263
114 5TW 0.537313 0.905263
115 BSJ 0.517413 0.977778
116 JBT 0.516908 0.90625
117 BUA COA 0.508475 0.912088
118 ASP ASP ASP ILE NH2 CMC 0.507772 0.944444
119 COA FLC 0.505882 0.932584
120 6NA COA 0.502762 0.892473
121 PLM COA 0.502732 0.892473
122 MYR COA 0.502732 0.892473
123 EO3 COA 0.502732 0.892473
124 DKA COA 0.502732 0.892473
125 DCR COA 0.502732 0.892473
126 X90 COA 0.502732 0.892473
127 DAO COA 0.502732 0.892473
128 HMG 0.5 0.933333
129 ACE SER ASP ALY THR NH2 COA 0.492683 0.944444
130 MET VAL ASN ALA CMC 0.475728 0.923077
131 ACE MET LEU GLY PRO NH2 COA 0.454128 0.923077
132 PAP 0.446667 0.784091
133 5AD NJS 0.442211 0.924731
134 RFC 0.430769 0.945055
135 SFC 0.430769 0.945055
136 PPS 0.410256 0.729167
137 0WD 0.40678 0.782609
138 A3P 0.406667 0.772727
Similar Ligands (3D)
Ligand no: 1; Ligand: 93P; 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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