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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 1443 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 1205 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 1039 families.
1 4RPM - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HXC; Similar ligands found: 137
No: Ligand ECFP6 Tc MDL keys Tc
1 HXC 1 1
2 CO8 0.953125 1
3 MFK 0.945736 1
4 UCC 0.945736 1
5 MYA 0.945736 1
6 DCC 0.945736 1
7 5F9 0.945736 1
8 ST9 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 MRR 0.795775 1
36 MRS 0.795775 1
37 COO 0.794118 0.955556
38 MCA 0.794118 0.966667
39 SOP 0.791045 0.955556
40 COK 0.791045 0.934066
41 UOQ 0.788732 0.977778
42 NHM 0.788732 0.977778
43 NHW 0.788732 0.977778
44 0ET 0.787234 0.977778
45 CMC 0.785185 0.934066
46 8Z2 0.784722 0.988889
47 COA 0.784615 0.955056
48 BYC 0.782609 0.955556
49 IRC 0.782609 0.966292
50 1GZ 0.782609 0.945055
51 COW 0.782609 0.945055
52 30N 0.780303 0.876289
53 AMX 0.780303 0.94382
54 CAJ 0.779412 0.955556
55 BCA 0.776978 0.945055
56 CMX 0.774436 0.933333
57 A1S 0.773723 0.955556
58 2NE 0.77305 0.934783
59 3CP 0.769784 0.934066
60 COF 0.769784 0.913979
61 ETB 0.769231 0.922222
62 HAX 0.762963 0.913043
63 2CP 0.76259 0.945055
64 SCO 0.761194 0.933333
65 1CZ 0.760563 0.945055
66 2KQ 0.757143 0.977778
67 FCX 0.755556 0.903226
68 FAM 0.755556 0.913043
69 SCD 0.753623 0.933333
70 MCD 0.751825 0.955556
71 CA6 0.751825 0.887755
72 4CA 0.751773 0.923913
73 NMX 0.746377 0.865979
74 WCA 0.744828 0.934783
75 4KX 0.739726 0.924731
76 CCQ 0.736111 0.935484
77 CIC 0.736111 0.934066
78 4CO 0.731034 0.923913
79 0FQ 0.731034 0.934066
80 DAK 0.72973 0.924731
81 PLM COA 0.726027 0.966667
82 COA PLM 0.726027 0.966667
83 01A 0.726027 0.894737
84 HFQ 0.722973 0.913979
85 1CV 0.721088 0.955556
86 CA8 0.72028 0.868687
87 YE1 0.71831 0.923077
88 1HA 0.717105 0.934783
89 NHQ 0.715232 0.944444
90 UCA 0.71519 0.977778
91 S0N 0.712329 0.913043
92 01K 0.701299 0.955556
93 F8G 0.696774 0.93617
94 CA3 0.687898 0.934066
95 COT 0.685897 0.934066
96 7L1 0.685714 0.988764
97 CA5 0.666667 0.894737
98 CO7 0.659864 0.955556
99 93P 0.652439 0.923913
100 93M 0.642857 0.923913
101 COD 0.637681 0.94382
102 HMG 0.612903 0.923077
103 4BN 0.606742 0.93617
104 5TW 0.606742 0.93617
105 OXT 0.60452 0.93617
106 JBT 0.598901 0.916667
107 BSJ 0.566667 0.904255
108 ASP ASP ASP ILE CMC NH2 0.54023 0.913043
109 191 0.534591 0.887755
110 PAP 0.527559 0.775281
111 RFC 0.497076 0.956044
112 SFC 0.497076 0.956044
113 PPS 0.492424 0.721649
114 ACE SER ASP ALY THR NH2 COA 0.489474 0.913043
115 A3P 0.480315 0.764045
116 0WD 0.477124 0.755319
117 PTJ 0.4375 0.833333
118 1ZZ 0.4375 0.866667
119 OMR 0.431373 0.877778
120 PUA 0.425926 0.784946
121 3AM 0.421875 0.752809
122 PAJ 0.41958 0.844444
123 YLB 0.419355 0.888889
124 MDE 0.418848 0.978022
125 A22 0.415493 0.777778
126 S2N 0.412587 0.688889
127 YLP 0.409091 0.888889
128 A2D 0.409091 0.766667
129 3OD 0.408163 0.788889
130 ATR 0.405797 0.764045
131 AGS 0.405797 0.791209
132 SAP 0.405797 0.791209
133 NA7 0.40411 0.820225
134 LAQ 0.402597 0.806452
135 PSR 0.401515 0.674157
136 WAQ 0.401361 0.822222
137 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: 70
This union binding pocket(no: 1) in the query (biounit: 4rpm.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1V8B ADN 0.985222
2 4O08 PO6 1.24611
3 2XIQ MLC 1.47783
4 4G2R H1L 1.47783
5 6IIU A8X 1.72414
6 2Z48 NGA 1.72414
7 5AA4 6X4 1.77384
8 5XNC MTA 1.88679
9 2CJF RP4 1.91083
10 3IAE D7K 1.97044
11 3DLG GWE 2.21675
12 2A8Y MTA 2.22222
13 3HB5 E2B 2.44648
14 6F3M ADN 2.46305
15 4LXH C1E 2.52708
16 2Z3N PHE ARG TYR LEU GLY 2.57511
17 1A8S PPI 2.9304
18 3RHJ NAP 2.95567
19 5HCV 60R 3.11284
20 3A7R LAQ 3.20197
21 4GA6 AMP 3.20197
22 1VL0 NAI 3.44828
23 5O4F 8VE 3.48837
24 4JX1 CAM 3.53982
25 6EOZ 58K 3.57143
26 6EOZ AKG 3.57143
27 4OOP DUP 3.61446
28 1GEX PLP HSA 3.65169
29 1N46 PFA 3.87597
30 1ZHX HC3 3.94089
31 6FA4 D1W 4.04624
32 3KDJ A8S 4.18719
33 3JVH HHV 4.37158
34 4AG8 AXI 4.43038
35 1UU6 BGC BGC BGC BGC 4.46429
36 6F68 4EU 4.47154
37 6F68 GSH 4.47154
38 1KOL NAD 4.52261
39 3HVJ 705 4.52489
40 2C42 TPP 4.6798
41 2C42 PYR 4.6798
42 4RRG A3T 4.96454
43 4CSV STI 5.17241
44 1PZL MYR 5.17241
45 4ZOH FAD 5.41872
46 4E5N NAD 5.45455
47 1GT4 UNA 5.66038
48 3EWR APR 5.95238
49 1Q5H DUD 6.12245
50 6ES0 BW8 6.30915
51 3N8K D1X 6.39535
52 3F3E LEU 6.40394
53 4P6X HCY 6.65025
54 2GVJ DGB 7.33198
55 1QG6 TCL 8.04598
56 1ZAP A70 8.18713
57 1R9J TPP 8.62069
58 4TUO SIA GAL SIA GLC NGA 9.09091
59 3TDH AMP 9.59752
60 2QJY SMA 10.1124
61 1NMK SFM 10.303
62 3CXH SMA 10.7692
63 4JAW GAL NGT 11.5764
64 4JAW NGT GAL 11.5764
65 3BF1 ADP 12.8514
66 2B96 ANN 13.0081
67 6F9Q NAD 14.2857
68 6GWR FEW 15.2709
69 4W9F 3JU 19.1358
70 3WLE NAD 21.1823
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