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 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+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 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 177 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: 143
No: Ligand ECFP6 Tc MDL keys Tc
1 CO7 1 1
2 COO 0.832061 1
3 1GZ 0.741007 0.988636
4 ACO 0.713235 0.966292
5 8Z2 0.709459 0.966667
6 WCA 0.705479 0.977528
7 3KK 0.702899 0.977273
8 DAK 0.702703 0.966667
9 CAO 0.698529 0.944444
10 COS 0.698529 0.955056
11 OXK 0.697842 0.977273
12 IVC 0.695035 0.988506
13 1VU 0.692857 0.966292
14 CO6 0.692857 0.977273
15 FYN 0.690647 0.977012
16 2MC 0.687943 0.956044
17 MLC 0.683099 0.977273
18 BCO 0.683099 0.977273
19 1HE 0.683099 0.955556
20 3HC 0.683099 0.988506
21 MCA 0.678322 0.966292
22 CAA 0.678322 0.988506
23 SOP 0.673759 0.955056
24 COK 0.673759 0.955056
25 SCA 0.673611 0.977273
26 MC4 0.673611 0.945652
27 A1S 0.671329 0.955056
28 CMC 0.669014 0.955056
29 BYC 0.668966 0.977273
30 COW 0.668966 0.966292
31 IRC 0.668966 0.988506
32 3CP 0.668966 0.955056
33 HGG 0.668966 0.977273
34 FAQ 0.664384 0.977273
35 BCA 0.664384 0.966292
36 COA 0.664234 0.977012
37 0T1 0.664234 0.954545
38 1CZ 0.662162 0.966292
39 CO8 0.662162 0.955556
40 30N 0.66187 0.894737
41 DCA 0.661765 0.932584
42 HXC 0.659864 0.955556
43 GRA 0.659864 0.977273
44 MFK 0.657718 0.955556
45 ST9 0.657718 0.955556
46 DCC 0.657718 0.955556
47 UCC 0.657718 0.955556
48 MYA 0.657718 0.955556
49 5F9 0.657718 0.955556
50 TGC 0.655405 0.966292
51 2NE 0.651007 0.955556
52 2CP 0.650685 0.944444
53 CA6 0.65035 0.867347
54 AMX 0.65 0.965517
55 ETB 0.649635 0.9
56 HAX 0.647887 0.933333
57 2KQ 0.646259 0.955556
58 COF 0.646259 0.934066
59 CMX 0.64539 0.954545
60 SCO 0.64539 0.954545
61 HDC 0.644737 0.955556
62 COD 0.644444 0.965517
63 4CA 0.641892 0.944444
64 FAM 0.640845 0.933333
65 FCX 0.640845 0.923077
66 MRS 0.640523 0.955556
67 MRR 0.640523 0.955556
68 CIC 0.64 0.955056
69 CS8 0.638158 0.945055
70 YNC 0.636364 0.988636
71 UOQ 0.633987 0.934066
72 4KX 0.633987 0.966667
73 NHW 0.633987 0.934066
74 NHM 0.633987 0.934066
75 0ET 0.631579 0.934066
76 SCD 0.630137 0.954545
77 CAJ 0.630137 0.933333
78 MCD 0.627586 0.933333
79 4CO 0.625 0.944444
80 0FQ 0.625 0.955056
81 CA8 0.624161 0.886598
82 NMX 0.623288 0.884211
83 01A 0.620915 0.913979
84 HFQ 0.619355 0.934066
85 1CV 0.616883 0.977273
86 1HA 0.616352 0.955556
87 YE1 0.610738 0.94382
88 NHQ 0.603774 0.965909
89 S0N 0.597403 0.933333
90 01K 0.592593 0.955056
91 CCQ 0.587097 0.934783
92 CA3 0.581818 0.955056
93 UCA 0.579882 0.955556
94 COT 0.579268 0.955056
95 93P 0.561404 0.944444
96 CA5 0.555556 0.913979
97 93M 0.545455 0.944444
98 ATR 0.544715 0.781609
99 A2R 0.53125 0.795455
100 HMG 0.52795 0.94382
101 A22 0.527132 0.795455
102 5TW 0.524324 0.935484
103 4BN 0.524324 0.935484
104 NA7 0.522727 0.83908
105 OXT 0.521739 0.914894
106 PLM COA 0.521472 0.923077
107 COA MYR 0.521472 0.923077
108 COA PLM 0.521472 0.923077
109 JBT 0.502618 0.895833
110 A2P 0.495935 0.770115
111 NDP 0.489796 0.791209
112 BSJ 0.486631 0.923913
113 ODP 0.483221 0.782609
114 191 0.481481 0.886598
115 TXP 0.47651 0.831461
116 SFC 0.473684 0.955556
117 RFC 0.473684 0.955556
118 NJP 0.473333 0.788889
119 XNP 0.470199 0.793478
120 NPW 0.469799 0.824176
121 NZQ 0.466667 0.802198
122 25L 0.457143 0.795455
123 25A 0.445255 0.784091
124 DG1 0.44375 0.791209
125 1DG 0.44375 0.791209
126 ACE SER ASP ALY THR NH2 COA 0.441624 0.912088
127 PTJ 0.439716 0.852273
128 2AM 0.439024 0.781609
129 NA0 0.432099 0.797753
130 NAP 0.419753 0.786517
131 PAP 0.41791 0.793103
132 PAJ 0.411348 0.863636
133 A2D 0.410853 0.784091
134 48N 0.410596 0.791209
135 TAP 0.408537 0.78022
136 SAP 0.407407 0.808989
137 AGS 0.407407 0.808989
138 OAD 0.405594 0.806818
139 0WD 0.405063 0.791209
140 YLC 0.402597 0.886364
141 ADP 0.401515 0.804598
142 V3L 0.40146 0.784091
143 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: 65
This union binding pocket(no: 1) in the query (biounit: 3b6z.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1X7D NAD 0.001503 0.41893 1.42857
2 1OMO NAD 0.00166 0.4291 1.86335
3 2ZB3 NDP 0.002297 0.4118 1.983
4 1E5Q NDP 0.001479 0.41919 2.15633
5 1NVT NAP 0.007707 0.40145 2.43902
6 4JK3 NAD 0.005465 0.40226 2.7027
7 3ABI NAD 0.001721 0.41394 2.73973
8 1AXD GGL CYW GLY 0.04343 0.40419 2.87081
9 3NJ4 NAD 0.01908 0.41336 2.96496
10 2BH9 NAP 0.02196 0.40163 2.96496
11 3NJ4 AFX 0.0376 0.4004 2.96496
12 4BVA NDP 0.001534 0.40774 2.98507
13 4BVA T3 0.002996 0.40698 2.98507
14 4URG C2E 0.03346 0.41098 2.99401
15 2Q8H TF4 0.04892 0.41446 3.2345
16 2GWH PCI 0.02781 0.40683 3.69128
17 1LTH NAD 0.00535 0.40007 3.76176
18 4PTN PYR 0.04055 0.40786 3.79009
19 1LUA NAP 0.007058 0.41169 4.18118
20 1JGS SAL 0.03168 0.43305 4.34783
21 5H81 NAP 0.00463 0.41657 4.85175
22 5VKT NAP 0.0004291 0.42596 4.97238
23 2HK9 ATR 0.02809 0.40661 5.09091
24 1MV8 NAD 0.002507 0.41581 6.73854
25 1MUU NAD 0.003746 0.41159 6.73854
26 1O0S NAI 0.003295 0.41978 7.27763
27 3OND ADN 0.007048 0.40125 7.27763
28 2YVJ NAI 0.01396 0.40456 9.17431
29 1M26 GAL A2G 0.03145 0.4128 10.5263
30 1UGY GLA BGC 0.03461 0.40585 10.5263
31 1BW9 NAD 0.009577 0.40297 10.6742
32 1C1X NAD 0.001238 0.42806 10.7042
33 3JV7 NAD 0.0004145 0.43744 10.7246
34 2F1K NAP 0.006252 0.40252 11.1111
35 1YQD NAP 0.00049 0.42511 11.4754
36 3S5W ONH 0.03905 0.40048 11.8598
37 5FI3 NAP 0.003985 0.40008 12.0448
38 1CDO NAD 0.0003847 0.44834 14.8248
39 4RQU NAD 0.0003455 0.44359 14.8248
40 1PL6 NAD 0.001074 0.44753 16.8539
41 1PL6 572 0.001827 0.40784 16.8539
42 1H2B NAJ 0.0002279 0.43656 17.5487
43 3WLE NAD 0.0001385 0.43139 19.9413
44 5DP2 NAP 0.0004056 0.41988 20.1754
45 4A0S NAP 0.0003535 0.43703 21.8329
46 1LLU NAD 0.001601 0.40266 23.9766
47 5DOZ NDP 0.0005156 0.42396 24.5562
48 2DFV NAD 0.001832 0.41838 24.7839
49 4W6Z 8ID 0.0001706 0.45137 25.072
50 1E3I CXF 0.00032 0.41932 25.3369
51 1N9G NAP 0.001143 0.43256 25.876
52 4WAS COO 0.0003654 0.43898 26.0989
53 4WAS NAP 0.0006728 0.42906 26.0989
54 1P0F NAP 0.000738 0.42232 26.9542
55 1YB5 NAP 0.00007556 0.44882 27.0655
56 3JYN NDP 0.0006183 0.42175 27.3846
57 1R37 NAD 0.0008539 0.42266 27.9539
58 4IDC NDP 0.000002954 0.51228 28.012
59 4IDC 1XX 0.000002954 0.51228 28.012
60 1YKF NAP 0.001973 0.41169 30.9659
61 1F8F NAD 0.0004675 0.44836 31.5364
62 1KEV NDP 0.0005658 0.41846 31.9088
63 4GKV NAD 0.0009995 0.40995 34.2262
64 1D1T NAD 0.0003665 0.4335 36.1186
65 2JHF NAD 0.0004577 0.48894 36.3881
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