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 307 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 275 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 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 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: 93P; Similar ligands found: 128
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 COS 0.697368 0.944444
14 CAO 0.697368 0.934066
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 BYC 0.68125 0.966292
21 COF 0.68125 0.945055
22 3KK 0.679487 0.944444
23 FYN 0.679487 0.965909
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 MCD 0.675159 0.944444
29 COK 0.675159 0.944444
30 MLC 0.672956 0.966292
31 CMX 0.670968 0.965909
32 CO6 0.670886 0.944444
33 1VU 0.670886 0.934066
34 2KQ 0.670807 0.945055
35 COW 0.670807 0.955556
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 CAJ 0.666667 0.944444
43 01A 0.666667 0.945652
44 COA 0.666667 0.965909
45 0T1 0.666667 0.94382
46 MRS 0.664671 0.923913
47 MRR 0.664671 0.923913
48 SCA 0.664596 0.966292
49 MC4 0.664596 0.894737
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 IVC 0.6625 0.955056
55 1HE 0.6625 0.945055
56 3HC 0.6625 0.955056
57 BCO 0.6625 0.944444
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 1CZ 0.654545 0.955556
68 2NE 0.654545 0.945055
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 ST9 0.650602 0.923913
76 5F9 0.650602 0.923913
77 MFK 0.650602 0.923913
78 MYA 0.650602 0.923913
79 DCC 0.650602 0.923913
80 UCC 0.650602 0.923913
81 KFV 0.650307 0.867347
82 IRC 0.650307 0.955056
83 1GZ 0.650307 0.934066
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 LCV 0.628049 0.868687
97 SO5 0.628049 0.868687
98 8Z2 0.627907 0.913979
99 S0N 0.625 0.966292
100 WCA 0.623529 0.945055
101 DAK 0.622093 0.956044
102 KGJ 0.621951 0.865979
103 4KX 0.619883 0.934783
104 F8G 0.588889 0.925532
105 7L1 0.579268 0.934066
106 CCQ 0.578035 0.924731
107 UCA 0.572192 0.945055
108 CO7 0.561404 0.944444
109 N9V 0.56 0.913043
110 COD 0.546584 0.954545
111 OXT 0.542714 0.905263
112 4BN 0.537313 0.905263
113 5TW 0.537313 0.905263
114 BSJ 0.517413 0.977778
115 JBT 0.516908 0.90625
116 ASP ASP ASP ILE CMC NH2 0.507772 0.944444
117 COA FLC 0.505882 0.932584
118 COA PLM 0.502732 0.892473
119 PLM COA 0.502732 0.892473
120 HMG 0.5 0.933333
121 ACE SER ASP ALY THR NH2 COA 0.492683 0.944444
122 PAP 0.446667 0.784091
123 SFC 0.430769 0.945055
124 RFC 0.430769 0.945055
125 191 0.420213 0.84
126 PPS 0.410256 0.729167
127 0WD 0.40678 0.782609
128 A3P 0.406667 0.772727
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4kot.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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