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Receptor
PDB id Resolution Class Description Source Keywords
3B6Z 1.88 Å EC: 1.-.-.- LOVASTATIN POLYKETIDE ENOYL REDUCTASE (LOVC) COMPLEXED WITH PHOSPHOADENOSYL ISOMER OF CROTONOYL-COA ASPERGILLUS TERREUS MEDIUM-CHAIN REDUCTASE ROSSMANN FOLD NADP-BINDING OXIDORE
Ref.: CRYSTAL STRUCTURE AND BIOCHEMICAL STUDIES OF THE TRANS-ACTING POLYKETIDE ENOYL REDUCTASE LOVC FROM L BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 109 11144 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO7 A:610;
Valid;
none;
submit data
835.608 C25 H40 N7 O17 P3 S C/C=C...
GOL A:410;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B6Z 1.88 Å EC: 1.-.-.- LOVASTATIN POLYKETIDE ENOYL REDUCTASE (LOVC) COMPLEXED WITH PHOSPHOADENOSYL ISOMER OF CROTONOYL-COA ASPERGILLUS TERREUS MEDIUM-CHAIN REDUCTASE ROSSMANN FOLD NADP-BINDING OXIDORE
Ref.: CRYSTAL STRUCTURE AND BIOCHEMICAL STUDIES OF THE TRANS-ACTING POLYKETIDE ENOYL REDUCTASE LOVC FROM L BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 109 11144 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 3B6Z - CO7 C25 H40 N7 O17 P3 S C/C=C/C(=O....
2 3B70 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3B6Z - CO7 C25 H40 N7 O17 P3 S C/C=C/C(=O....
2 3B70 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 3B6Z - CO7 C25 H40 N7 O17 P3 S C/C=C/C(=O....
2 3B70 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CO7; Similar ligands found: 145
No: Ligand ECFP6 Tc MDL keys Tc
1 CO7 1 1
2 7L1 0.856 0.966292
3 COO 0.832061 1
4 1GZ 0.741007 0.988636
5 ACO 0.713235 0.966292
6 8Z2 0.709459 0.966667
7 WCA 0.705479 0.977528
8 3KK 0.702899 0.977273
9 DAK 0.702703 0.966667
10 COS 0.698529 0.955056
11 CAO 0.698529 0.944444
12 OXK 0.697842 0.977273
13 IVC 0.695035 0.988506
14 CO6 0.692857 0.977273
15 1VU 0.692857 0.966292
16 FYN 0.690647 0.977012
17 2MC 0.687943 0.956044
18 1HE 0.683099 0.955556
19 BCO 0.683099 0.977273
20 MLC 0.683099 0.977273
21 3HC 0.683099 0.988506
22 MCA 0.678322 0.966292
23 CAA 0.678322 0.988506
24 COK 0.673759 0.955056
25 SOP 0.673759 0.955056
26 MC4 0.673611 0.945652
27 SCA 0.673611 0.977273
28 A1S 0.671329 0.955056
29 CMC 0.669014 0.955056
30 BYC 0.668966 0.977273
31 IRC 0.668966 0.988506
32 HGG 0.668966 0.977273
33 COW 0.668966 0.966292
34 3CP 0.668966 0.955056
35 FAQ 0.664384 0.977273
36 BCA 0.664384 0.966292
37 COA 0.664234 0.977012
38 0T1 0.664234 0.954545
39 CO8 0.662162 0.955556
40 1CZ 0.662162 0.966292
41 30N 0.66187 0.894737
42 DCA 0.661765 0.932584
43 HXC 0.659864 0.955556
44 GRA 0.659864 0.977273
45 DCC 0.657718 0.955556
46 MYA 0.657718 0.955556
47 5F9 0.657718 0.955556
48 ST9 0.657718 0.955556
49 MFK 0.657718 0.955556
50 UCC 0.657718 0.955556
51 TGC 0.655405 0.966292
52 2NE 0.651007 0.955556
53 2CP 0.650685 0.944444
54 CA6 0.65035 0.867347
55 AMX 0.65 0.965517
56 ETB 0.649635 0.9
57 HAX 0.647887 0.933333
58 2KQ 0.646259 0.955556
59 COF 0.646259 0.934066
60 CMX 0.64539 0.954545
61 SCO 0.64539 0.954545
62 HDC 0.644737 0.955556
63 COD 0.644444 0.965517
64 4CA 0.641892 0.944444
65 FCX 0.640845 0.923077
66 FAM 0.640845 0.933333
67 MRS 0.640523 0.955556
68 MRR 0.640523 0.955556
69 CIC 0.64 0.955056
70 CS8 0.638158 0.945055
71 YNC 0.636364 0.988636
72 4KX 0.633987 0.966667
73 NHW 0.633987 0.934066
74 UOQ 0.633987 0.934066
75 NHM 0.633987 0.934066
76 0ET 0.631579 0.934066
77 CAJ 0.630137 0.933333
78 SCD 0.630137 0.954545
79 MCD 0.627586 0.933333
80 4CO 0.625 0.944444
81 0FQ 0.625 0.955056
82 CA8 0.624161 0.886598
83 NMX 0.623288 0.884211
84 01A 0.620915 0.913979
85 HFQ 0.619355 0.934066
86 1CV 0.616883 0.977273
87 1HA 0.616352 0.955556
88 YE1 0.610738 0.94382
89 NHQ 0.603774 0.965909
90 F8G 0.598765 0.935484
91 S0N 0.597403 0.933333
92 01K 0.592593 0.955056
93 CCQ 0.587097 0.934783
94 CA3 0.581818 0.955056
95 UCA 0.579882 0.955556
96 COT 0.579268 0.955056
97 93P 0.561404 0.944444
98 CA5 0.555556 0.913979
99 93M 0.545455 0.944444
100 ATR 0.544715 0.781609
101 A2R 0.53125 0.795455
102 HMG 0.52795 0.94382
103 A22 0.527132 0.795455
104 4BN 0.524324 0.935484
105 5TW 0.524324 0.935484
106 NA7 0.522727 0.83908
107 OXT 0.521739 0.914894
108 COA PLM 0.521472 0.923077
109 PLM COA 0.521472 0.923077
110 JBT 0.502618 0.895833
111 A2P 0.495935 0.770115
112 NDP 0.489796 0.791209
113 BSJ 0.486631 0.923913
114 ODP 0.483221 0.782609
115 191 0.481481 0.886598
116 TXP 0.47651 0.831461
117 ASP ASP ASP ILE CMC NH2 0.47486 0.912088
118 SFC 0.473684 0.955556
119 RFC 0.473684 0.955556
120 NJP 0.473333 0.788889
121 XNP 0.470199 0.793478
122 NPW 0.469799 0.824176
123 NZQ 0.466667 0.802198
124 25L 0.457143 0.795455
125 25A 0.445255 0.784091
126 DG1 0.44375 0.791209
127 1DG 0.44375 0.791209
128 PTJ 0.439716 0.852273
129 2AM 0.439024 0.781609
130 ACE SER ASP ALY THR NH2 COA 0.438144 0.912088
131 NA0 0.432099 0.797753
132 NAP 0.419753 0.786517
133 PAP 0.41791 0.793103
134 PAJ 0.411348 0.863636
135 A2D 0.410853 0.784091
136 48N 0.410596 0.791209
137 TAP 0.408537 0.78022
138 SAP 0.407407 0.808989
139 AGS 0.407407 0.808989
140 OAD 0.405594 0.806818
141 0WD 0.405063 0.791209
142 YLC 0.402597 0.886364
143 ADP 0.401515 0.804598
144 V3L 0.40146 0.784091
145 2A5 0.4 0.827586
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B6Z; Ligand: CO7; Similar sites found with APoc: 117
This union binding pocket(no: 1) in the query (biounit: 3b6z.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 1X7D ORN 1.42857
2 1X7D NAD 1.42857
3 2GZ3 NAP 1.63934
4 1OMO NAD 1.86335
5 2CDU ADP 1.88679
6 1U1I NAD 1.88679
7 2ZB3 NDP 1.983
8 1E5Q NDP 2.15633
9 5D4V SAH 2.23881
10 1HYH NAD 2.26537
11 2AF6 FAD 2.32558
12 6CB2 OLC 2.38908
13 1NVT NAP 2.43902
14 1NYT NAP 2.58303
15 4O4Z N2O 2.5974
16 2DM6 IMN 2.7027
17 2DM6 NAP 2.7027
18 4JK3 NAD 2.7027
19 3ABI NAD 2.73973
20 1AXD GGL CYW GLY 2.87081
21 3NJ4 NAD 2.96496
22 3NB0 G6P 2.96496
23 3NJ4 AFX 2.96496
24 4BVA NDP 2.98507
25 4BVA T3 2.98507
26 4URG C2E 2.99401
27 5N6C NAD 3
28 5NM7 GLY 3.00752
29 3TWO NDP 3.16092
30 6F3N ADN 3.2345
31 3U3Z SEP GLN GLU PTR 3.51759
32 2GWH PCI 3.69128
33 1LTH NAD 3.76176
34 4PTN PYR 3.79009
35 5ZZ6 ADP 4.04313
36 5ZZ6 NAD 4.04313
37 1LUA NAP 4.18118
38 1JGS SAL 4.34783
39 5WBF LAC 4.44444
40 5WZE PRO 4.58221
41 4XCZ T3Q 4.58221
42 5YU3 NAD 4.65116
43 5YU3 PRO 4.65116
44 5F05 GSH 4.71698
45 1CF2 NAP 4.74777
46 4XQC 13D 4.85175
47 4XQC NAD 4.85175
48 5H81 NAP 4.85175
49 5VKT NAP 4.97238
50 2HK9 ATR 5.09091
51 2F7C CCU 5.15021
52 4MP8 NAD 5.60472
53 4MP8 MLI 5.60472
54 1XZ3 ICF 6.32184
55 2YVE MBT 6.48649
56 2ZB4 NAP 6.72269
57 2ZB4 5OP 6.72269
58 1MV8 NAD 6.73854
59 1MUU NAD 6.73854
60 2ZBL BMA 7.00809
61 1O0S NAI 7.27763
62 3OND NAD 7.27763
63 3OND ADN 7.27763
64 2VT3 ATP 7.44186
65 5TVI MYR 8.69565
66 2YVJ NAI 9.17431
67 5LX9 OLB 9.50704
68 3VPH OXM 9.67742
69 1M26 GAL A2G 10.5263
70 1UGY GLA BGC 10.5263
71 1O6Z NAD 10.5611
72 1BXG NAD 10.6742
73 1BW9 NAD 10.6742
74 1C1X NAD 10.7042
75 2F1K NAP 11.1111
76 1YQD NAP 11.4754
77 3S5W ONH 11.8598
78 5FI3 NAP 12.0448
79 1J49 NAD 12.3123
80 4JBI NDP 14.3243
81 4RQU NAD 14.8248
82 1CDO NAD 14.8248
83 1PL6 NAD 16.8539
84 1PL6 572 16.8539
85 5Z84 CHD 17.3913
86 1H2B NAJ 17.5487
87 5EIN NAP 18.5185
88 4Y1B NAP 18.8679
89 3WLE NAD 19.9413
90 5DP2 NAP 20.1754
91 4A0S NAP 21.8329
92 2FZW NAD 23.0563
93 1LLU NAD 23.9766
94 5DOZ NDP 24.5562
95 2DFV NAD 24.7839
96 4W6Z 8ID 25.072
97 1E3I CXF 25.3369
98 1N9G NAP 25.876
99 4WAS NAP 26.0989
100 4WAS COO 26.0989
101 1P0F NAP 26.9542
102 1YB5 NAP 27.0655
103 3JYN NDP 27.3846
104 1R37 NAD 27.9539
105 4IDC 1XX 28.012
106 4IDC NDP 28.012
107 1YKF NAP 30.9659
108 1F8F NAD 31.5364
109 1KEV NDP 31.9088
110 4GKV NAD 34.2262
111 5O9F 9ON 35.0404
112 5O9F NAD 35.0404
113 1U3U BNF 35.5795
114 1U3U NAD 35.5795
115 1D1T NAD 36.1186
116 3GFB NAD 36.2857
117 2JHF NAD 36.3881
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