Receptor
PDB id Resolution Class Description Source Keywords
4RPM 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE SAT DOMAIN FROM THE NON-REDUCING FU POLYKETIDE SYNTHASE CAZM WITH BOUND HEXANOYL CHAETOMIUM GLOBOSUM TRANSFERASE
Ref.: BIOCHEMICAL AND STRUCTURAL BASIS FOR CONTROLLING CH MODULARITY IN FUNGAL POLYKETIDE BIOSYNTHESIS. J.AM.CHEM.SOC. V. 137 9885 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HXC A:402;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
865.677 C27 H46 N7 O17 P3 S CCCCC...
6NA A:401;
Invalid;
none;
submit data
116.158 C6 H12 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RPM 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE SAT DOMAIN FROM THE NON-REDUCING FU POLYKETIDE SYNTHASE CAZM WITH BOUND HEXANOYL CHAETOMIUM GLOBOSUM TRANSFERASE
Ref.: BIOCHEMICAL AND STRUCTURAL BASIS FOR CONTROLLING CH MODULARITY IN FUNGAL POLYKETIDE BIOSYNTHESIS. J.AM.CHEM.SOC. V. 137 9885 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 4RPM - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 4RPM - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 4RPM - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HXC; Similar ligands found: 152
No: Ligand ECFP6 Tc MDL keys Tc
1 HXC 1 1
2 CO8 0.953125 1
3 DCC 0.945736 1
4 MYA 0.945736 1
5 MFK 0.945736 1
6 5F9 0.945736 1
7 ST9 0.945736 1
8 UCC 0.945736 1
9 BCO 0.898438 0.977528
10 GRA 0.878788 0.955556
11 1HE 0.869231 0.956044
12 1VU 0.868217 0.988764
13 SCA 0.856061 0.955556
14 YNC 0.855072 0.945055
15 3HC 0.854962 0.966292
16 IVC 0.854962 0.966292
17 CS8 0.846715 0.988889
18 MLC 0.840909 0.955556
19 HDC 0.84058 1
20 ACO 0.837209 0.988764
21 HGG 0.835821 0.955556
22 CAA 0.834586 0.966292
23 3KK 0.824427 0.977528
24 COS 0.821705 0.934066
25 CAO 0.821705 0.923913
26 OXK 0.818182 0.955556
27 FAQ 0.816176 0.955556
28 0T1 0.8125 0.955056
29 CO6 0.81203 0.977528
30 2MC 0.80597 0.935484
31 TGC 0.804348 0.945055
32 MC4 0.801471 0.925532
33 FYN 0.796992 0.955056
34 DCA 0.796875 0.955056
35 MRS 0.795775 1
36 MRR 0.795775 1
37 COO 0.794118 0.955556
38 MCA 0.794118 0.966667
39 COK 0.791045 0.934066
40 SOP 0.791045 0.955556
41 NHM 0.788732 0.977778
42 NHW 0.788732 0.977778
43 UOQ 0.788732 0.977778
44 YXR 0.788321 0.887755
45 YXS 0.788321 0.887755
46 0ET 0.787234 0.977778
47 CMC 0.785185 0.934066
48 8Z2 0.784722 0.988889
49 COA 0.784615 0.955056
50 BYC 0.782609 0.955556
51 KFV 0.782609 0.896907
52 1GZ 0.782609 0.945055
53 IRC 0.782609 0.966292
54 COW 0.782609 0.945055
55 AMX 0.780303 0.94382
56 30N 0.780303 0.876289
57 CAJ 0.779412 0.955556
58 BCA 0.776978 0.945055
59 CMX 0.774436 0.933333
60 A1S 0.773723 0.955556
61 2NE 0.77305 0.934783
62 3CP 0.769784 0.934066
63 COF 0.769784 0.913979
64 ETB 0.769231 0.922222
65 HAX 0.762963 0.913043
66 2CP 0.76259 0.945055
67 SCO 0.761194 0.933333
68 1CZ 0.760563 0.945055
69 2KQ 0.757143 0.977778
70 FCX 0.755556 0.903226
71 FAM 0.755556 0.913043
72 SCD 0.753623 0.933333
73 MCD 0.751825 0.955556
74 CA6 0.751825 0.887755
75 4CA 0.751773 0.923913
76 NMX 0.746377 0.865979
77 WCA 0.744828 0.934783
78 J5H 0.741497 0.955556
79 4KX 0.739726 0.924731
80 KGP 0.73913 0.887755
81 YZS 0.73913 0.887755
82 CCQ 0.736111 0.935484
83 CIC 0.736111 0.934066
84 0FQ 0.731034 0.934066
85 4CO 0.731034 0.923913
86 DAK 0.72973 0.924731
87 01A 0.726027 0.894737
88 PLM COA 0.726027 0.966667
89 COA PLM 0.726027 0.966667
90 KGJ 0.723404 0.876289
91 HFQ 0.722973 0.913979
92 1CV 0.721088 0.955556
93 CA8 0.72028 0.868687
94 SO5 0.71831 0.878788
95 LCV 0.71831 0.878788
96 YE1 0.71831 0.923077
97 1HA 0.717105 0.934783
98 NHQ 0.715232 0.944444
99 UCA 0.71519 0.977778
100 S0N 0.712329 0.913043
101 KGA 0.708333 0.867347
102 01K 0.701299 0.955556
103 F8G 0.696774 0.93617
104 CA3 0.687898 0.934066
105 COT 0.685897 0.934066
106 7L1 0.685714 0.988764
107 CA5 0.666667 0.894737
108 CO7 0.659864 0.955556
109 93P 0.652439 0.923913
110 93M 0.642857 0.923913
111 COD 0.637681 0.94382
112 N9V 0.633987 0.923913
113 HMG 0.612903 0.923077
114 4BN 0.606742 0.93617
115 5TW 0.606742 0.93617
116 OXT 0.60452 0.93617
117 JBT 0.598901 0.916667
118 COA FLC 0.585034 0.922222
119 BSJ 0.566667 0.904255
120 ASP ASP ASP ILE CMC NH2 0.54023 0.913043
121 191 0.534591 0.887755
122 PAP 0.527559 0.775281
123 SFC 0.497076 0.956044
124 RFC 0.497076 0.956044
125 PPS 0.492424 0.721649
126 ACE SER ASP ALY THR NH2 COA 0.489474 0.913043
127 A3P 0.480315 0.764045
128 0WD 0.477124 0.755319
129 PTJ 0.4375 0.833333
130 1ZZ 0.4375 0.866667
131 OMR 0.431373 0.877778
132 PUA 0.425926 0.784946
133 3AM 0.421875 0.752809
134 PAJ 0.41958 0.844444
135 YLB 0.419355 0.888889
136 MDE 0.418848 0.978022
137 A22 0.415493 0.777778
138 S2N 0.412587 0.688889
139 A2D 0.409091 0.766667
140 YLP 0.409091 0.888889
141 HQG 0.408451 0.777778
142 3OD 0.408163 0.788889
143 8LE 0.407143 0.811111
144 9BG 0.40625 0.755319
145 ATR 0.405797 0.764045
146 SAP 0.405797 0.791209
147 AGS 0.405797 0.791209
148 NA7 0.40411 0.820225
149 LAQ 0.402597 0.806452
150 PSR 0.401515 0.674157
151 WAQ 0.401361 0.822222
152 ADP 0.4 0.786517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RPM; Ligand: HXC; 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: 4rpm.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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