Receptor
PDB id Resolution Class Description Source Keywords
4MFL 1.9 Å EC: 2.3.1.- THE CRYSTAL STRUCTURE OF ACYLTRANSFERASE IN COMPLEX WITH DEC AND TEI PSEUDOAGLYCONE ACTINOPLANES TEICHOMYCETICUS GNAT ACYLTRANSFERASE ACYL-COA TRANSFERASE-ANTIBIOTIC COMP
Ref.: MULTIPLE COMPLEXES OF LONG ALIPHATIC N-ACYLTRANSFER TO SYNTHESIS OF 2,6-DIACYLATED/2-ACYL-SUBSTITUTED GLYCOPEPTIDE ANTIBIOTICS, EFFECTIVELY KILLING VANCOMYCIN-RESISTANT ENTEROCOCCUS J.AM.CHEM.SOC. V. 136 10989 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:401;
A:402;
A:403;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
GHP 3MY 3FG GHP GHP OMY 3FG GCS NAG MAN B:397;
Valid;
none;
submit data
1726.43 n/a Clc1c...
MFK A:404;
Valid;
none;
submit data
921.783 C31 H54 N7 O17 P3 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MFL 1.9 Å EC: 2.3.1.- THE CRYSTAL STRUCTURE OF ACYLTRANSFERASE IN COMPLEX WITH DEC AND TEI PSEUDOAGLYCONE ACTINOPLANES TEICHOMYCETICUS GNAT ACYLTRANSFERASE ACYL-COA TRANSFERASE-ANTIBIOTIC COMP
Ref.: MULTIPLE COMPLEXES OF LONG ALIPHATIC N-ACYLTRANSFER TO SYNTHESIS OF 2,6-DIACYLATED/2-ACYL-SUBSTITUTED GLYCOPEPTIDE ANTIBIOTICS, EFFECTIVELY KILLING VANCOMYCIN-RESISTANT ENTEROCOCCUS J.AM.CHEM.SOC. V. 136 10989 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4Q36 - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
2 4MFQ - DAL C3 H7 N O2 C[C@H](C(=....
3 4MFP - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 4MFK - MFK C31 H54 N7 O17 P3 S CCCCCCCCCC....
5 4Q38 - TEC C16 H31 N O6 CCCCCCCCCC....
6 4MFL - GHP 3MY 3FG GHP GHP OMY 3FG GCS NAG MAN n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4Q36 - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
2 4MFQ - DAL C3 H7 N O2 C[C@H](C(=....
3 4MFP - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 4MFK - MFK C31 H54 N7 O17 P3 S CCCCCCCCCC....
5 4Q38 - TEC C16 H31 N O6 CCCCCCCCCC....
6 4MFL - GHP 3MY 3FG GHP GHP OMY 3FG GCS NAG MAN n/a n/a
7 4MFZ - MFK C31 H54 N7 O17 P3 S CCCCCCCCCC....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4Q36 - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
2 4MFQ - DAL C3 H7 N O2 C[C@H](C(=....
3 4MFP - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 4MFK - MFK C31 H54 N7 O17 P3 S CCCCCCCCCC....
5 4Q38 - TEC C16 H31 N O6 CCCCCCCCCC....
6 4MFL - GHP 3MY 3FG GHP GHP OMY 3FG GCS NAG MAN n/a n/a
7 4MFZ - MFK C31 H54 N7 O17 P3 S CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GHP 3MY 3FG GHP GHP OMY 3FG GCS NAG MAN; Similar ligands found: 6
Ligand no: 2; Ligand: MFK; Similar ligands found: 133
No: Ligand ECFP6 Tc MDL keys Tc
1 DCC 1 1
2 ST9 1 1
3 5F9 1 1
4 MFK 1 1
5 UCC 1 1
6 MYA 1 1
7 CO8 0.992126 1
8 HXC 0.945736 1
9 BCO 0.877863 0.977528
10 YNC 0.876812 0.945055
11 HDC 0.862319 1
12 GRA 0.859259 0.955556
13 1HE 0.849624 0.956044
14 1VU 0.848485 0.988764
15 SCA 0.837037 0.955556
16 IVC 0.835821 0.966292
17 3HC 0.835821 0.966292
18 MRS 0.829787 1
19 MRR 0.829787 1
20 CS8 0.828571 0.988889
21 UOQ 0.822695 0.977778
22 NHM 0.822695 0.977778
23 NHW 0.822695 0.977778
24 MLC 0.822222 0.955556
25 0ET 0.821429 0.977778
26 8Z2 0.818182 0.988889
27 ACO 0.818182 0.988764
28 HGG 0.817518 0.955556
29 CAA 0.816176 0.966292
30 3KK 0.80597 0.977528
31 CAO 0.80303 0.923913
32 COS 0.80303 0.934066
33 OXK 0.8 0.955556
34 FAQ 0.798561 0.955556
35 CO6 0.794118 0.977528
36 0T1 0.793893 0.955056
37 2MC 0.788321 0.935484
38 TGC 0.787234 0.945055
39 FYN 0.779412 0.955056
40 DCA 0.778626 0.955056
41 MCA 0.776978 0.966667
42 COO 0.776978 0.955556
43 SOP 0.773723 0.955556
44 COK 0.773723 0.934066
45 MC4 0.771429 0.925532
46 COA MYR 0.770833 0.966667
47 PLM COA 0.770833 0.966667
48 COA PLM 0.770833 0.966667
49 CMC 0.768116 0.934066
50 COA 0.766917 0.955056
51 COW 0.765957 0.945055
52 IRC 0.765957 0.966292
53 1GZ 0.765957 0.945055
54 BYC 0.765957 0.955556
55 30N 0.762963 0.876289
56 AMX 0.762963 0.94382
57 CAJ 0.76259 0.955556
58 BCA 0.760563 0.945055
59 CMX 0.757353 0.933333
60 A1S 0.757143 0.955556
61 2NE 0.756944 0.934783
62 COF 0.753521 0.913979
63 3CP 0.753521 0.934066
64 ETB 0.75188 0.922222
65 2CP 0.746479 0.945055
66 HAX 0.746377 0.913043
67 1CZ 0.744828 0.945055
68 SCO 0.744526 0.933333
69 NMX 0.742857 0.865979
70 2KQ 0.741259 0.977778
71 FAM 0.73913 0.913043
72 FCX 0.73913 0.903226
73 SCD 0.737589 0.933333
74 4CA 0.736111 0.923913
75 MCD 0.735714 0.955556
76 CA6 0.735714 0.887755
77 WCA 0.72973 0.934783
78 4KX 0.724832 0.924731
79 CCQ 0.721088 0.935484
80 CIC 0.721088 0.934066
81 0FQ 0.716216 0.934066
82 4CO 0.716216 0.923913
83 DAK 0.715232 0.924731
84 UCA 0.7125 0.977778
85 01A 0.711409 0.894737
86 HFQ 0.708609 0.913979
87 1CV 0.706667 0.955556
88 CA8 0.705479 0.868687
89 YE1 0.703448 0.923077
90 1HA 0.703226 0.934783
91 NHQ 0.701299 0.944444
92 S0N 0.697987 0.913043
93 01K 0.687898 0.955556
94 CA3 0.675 0.934066
95 COT 0.672956 0.934066
96 CA5 0.664634 0.894737
97 CO7 0.657718 0.955556
98 93P 0.650602 0.923913
99 93M 0.641176 0.923913
100 COD 0.624114 0.94382
101 5TW 0.605556 0.93617
102 4BN 0.605556 0.93617
103 HMG 0.601266 0.923077
104 JBT 0.597826 0.916667
105 OXT 0.585635 0.93617
106 BSJ 0.548913 0.904255
107 191 0.524691 0.887755
108 PAP 0.515385 0.775281
109 RFC 0.49711 0.956044
110 SFC 0.49711 0.956044
111 ACE SER ASP ALY THR NH2 COA 0.484694 0.913043
112 PPS 0.481481 0.721649
113 A3P 0.469231 0.764045
114 1ZZ 0.468531 0.866667
115 0WD 0.467949 0.755319
116 OMR 0.45098 0.877778
117 S2N 0.443662 0.688889
118 PTJ 0.428571 0.833333
119 PUA 0.426829 0.784946
120 MYR AMP 0.425676 0.846154
121 3AM 0.423077 0.752809
122 MDE 0.419689 0.978022
123 A22 0.416667 0.777778
124 NA7 0.414966 0.820225
125 5SV 0.413793 0.853933
126 YLB 0.411392 0.888889
127 PAJ 0.410959 0.844444
128 ATR 0.407143 0.764045
129 WAQ 0.402685 0.822222
130 YLP 0.401274 0.888889
131 A2D 0.4 0.766667
132 3OD 0.4 0.788889
133 A2R 0.4 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MFL; Ligand: MFK; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 4mfl.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1W55 GPP 0.01266 0.4593 0.869565
2 1HV6 MAW MAV GCU 0.03384 0.41219 1.44928
3 2B6N ALA PRO THR 0.01998 0.41623 1.79856
4 1R6N 434 0.0445 0.41283 2.36967
5 3QX9 ATP 0.01843 0.43046 2.89855
6 3VPD CIT 0.04191 0.40644 3.20285
7 1K4M CIT 0.01905 0.431 3.28639
8 2F7A BEZ 0.01674 0.43311 3.44828
9 1F6D UDP 0.03484 0.40591 3.47826
10 4U60 SIA 0.0339 0.42532 3.92857
11 2OCI TYC 0.03356 0.41469 3.93701
12 3ZKN WZV 0.02785 0.41886 4.0724
13 2UW1 GVM 0.01489 0.43744 4.43787
14 1UNQ 4IP 0.03158 0.41708 4.8
15 2P0D I3P 0.04047 0.40627 5.42636
16 3KOX Z98 0.02807 0.40069 5.78512
17 5N53 8NB 0.02328 0.42446 6.66667
18 2H7C SIA 0.03034 0.41776 6.66667
19 2HHP FLC 0.04421 0.41502 6.66667
20 1NME 159 0.02848 0.41873 6.84932
21 5BTX CMP 0.04368 0.40733 6.84932
22 1INN MET 0.03518 0.41288 7.22892
23 1X8X TYR 0.03447 0.40615 7.45342
24 1O6B ADP 0.02425 0.41801 7.69231
25 1H5R THM 0.02947 0.40971 7.84983
26 3HJ1 UTP 0.02746 0.40115 8.78553
27 1HFU NAG NDG 0.01139 0.41493 8.98551
28 5HWK BEZ 0.02888 0.41745 9.58333
29 2XEM SSV 0.02845 0.41051 11.3333
30 3RLB VIB 0.03174 0.40452 11.4583
31 4UYF 73B 0.03802 0.41168 12.987
32 4UYG 73B 0.01892 0.43018 19.1083
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