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Receptor
PDB id Resolution Class Description Source Keywords
3OQJ 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF B. LICHENIFORMIS CDPS YVMC-BLIC IN COMP CAPSO BACILLUS LICHENIFORMIS TRNA ROSSMANN FOLD LIGASE
Ref.: STRUCTURAL BASIS FOR NONRIBOSOMAL PEPTIDE SYNTHESIS AMINOACYL-TRNA SYNTHETASE PARALOG. PROC.NATL.ACAD.SCI.USA V. 108 3912 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3CX A:258;
B:258;
Valid;
Valid;
none;
none;
submit data
237.316 C9 H19 N O4 S C1CCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OQJ 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF B. LICHENIFORMIS CDPS YVMC-BLIC IN COMP CAPSO BACILLUS LICHENIFORMIS TRNA ROSSMANN FOLD LIGASE
Ref.: STRUCTURAL BASIS FOR NONRIBOSOMAL PEPTIDE SYNTHESIS AMINOACYL-TRNA SYNTHETASE PARALOG. PROC.NATL.ACAD.SCI.USA V. 108 3912 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3OQJ - 3CX C9 H19 N O4 S C1CCC(CC1)....
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 3OQJ - 3CX C9 H19 N O4 S C1CCC(CC1)....
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 3OQJ - 3CX C9 H19 N O4 S C1CCC(CC1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3CX; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3FX 1 1
2 3CX 1 1
3 NHE 0.466667 0.836364
4 CXS 0.4375 0.849057
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OQJ; Ligand: 3CX; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 3oqj.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1VLH PNS 1.15607
2 2AQX ATP 1.16732
3 1Y1P NMN AMP PO4 1.55642
4 6CEP NAD 1.55642
5 6CEP OXM 1.55642
6 1CT9 AMP 1.55642
7 4POJ 2VP 1.7316
8 3NZ1 3NY 1.94553
9 2OFV 242 1.94553
10 2XVD AS6 1.94553
11 5NUE NAD 1.94553
12 6C0T EE4 1.94553
13 6ACS CIT 2.33463
14 1NRL SRL 2.33463
15 1M13 HYF 2.33463
16 1FM9 9CR 2.52101
17 3CAQ NDP 2.72374
18 3GE7 AFQ 2.72374
19 3U2U UDP 2.72374
20 1KDK DHT 2.82486
21 5OC1 FAD 3.11284
22 4AT3 LTI 3.11284
23 5HES 032 3.11284
24 5IXK 6EW 3.11284
25 1C7O PPG 3.11284
26 5JGA 6KC 3.11284
27 5DQ8 FLF 3.75
28 4RC8 STE 3.89105
29 1LQA NDP 3.89105
30 5AAV GW5 3.96825
31 2R75 01G 4.14201
32 5J5R IMP 4.28016
33 5J5R 6G1 4.28016
34 5L2R MLA 4.28016
35 3G5S GSH 4.28016
36 4DQ2 BTX 4.28016
37 3NTY 5P3 4.66926
38 3LN0 52B 4.66926
39 3NTY NAP 4.66926
40 1T3Q MCN 4.66926
41 3T1A 5MA 4.66926
42 5XVG 8FX 4.66926
43 3DLG GWE 4.66926
44 4WHZ 3NL 5.05837
45 4P5Z Q7M 5.05837
46 5X8G S0N 5.05837
47 2DXU BT5 5.10638
48 2O5L MNR 5.22876
49 4C5N PXL 5.43478
50 4C5N ACP 5.43478
51 2YPO PHE 5.44747
52 1SOW NAD 5.83658
53 3ZLM ANP 6.38298
54 5FLJ QUE 6.45161
55 3EUF BAU 6.61479
56 3EXH TPP 6.61479
57 4R6W SAH 6.61479
58 2OZL TPP 6.61479
59 3D78 NBB 6.72269
60 4NAT 2W5 6.875
61 4NAT ADP 6.875
62 4A0M NAD 7.00389
63 2CKM AA7 7.393
64 1VJ7 GPX 7.393
65 6C1S EFV 7.393
66 3E2M E2M 7.56757
67 4D9C PMP 8.17121
68 5FUI APY 9.09091
69 1NHZ 486 9.33852
70 4IEN GDP 9.81595
71 1K97 CIR 10.1167
72 1K97 ASP 10.1167
73 5IDM ANP 11.284
74 1GPM AMP 11.6732
75 3GC8 B45 12.0623
76 3D36 ADP 12.7049
77 5UAO FAD 13.2296
78 4PLG NAI 13.6187
79 4PLG OXM 13.6187
80 1FDQ HXA 13.7405
81 1J0D 5PA 14.786
Pocket No.: 2; Query (leader) PDB : 3OQJ; Ligand: 3CX; Similar sites found with APoc: 158
This union binding pocket(no: 2) in the query (biounit: 3oqj.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2AG4 LP3 None
2 2AG4 OLA None
3 6ALW BMJ None
4 6ALW BNV None
5 3SAO DBH None
6 4YBN FAD 0.892857
7 3VZS CAA 1.16732
8 3UXL CFI 1.55642
9 3HB5 NAP 1.55642
10 3A4V NAD 1.55642
11 3A4V PYR 1.55642
12 1SDW IYT 1.55642
13 1DZK PRZ 1.91083
14 1I1E DM2 1.94553
15 3VRY B43 1.94553
16 5NKB 8ZT 1.96078
17 1JE1 GMP 2.11864
18 3G5D 1N1 2.33463
19 6A1G 9OL 2.33463
20 2IU8 PLM 2.33463
21 2BJK NAD 2.33463
22 2WOX NDP 2.33463
23 2WME NAP 2.33463
24 3LGS ADE 2.33463
25 4RD0 GDP 2.33463
26 4GN8 ASO 2.33463
27 4CQE CQE 2.33463
28 5A5W GUO 2.37154
29 5Y1G AKB 2.43902
30 2Z3U CRR 2.72374
31 1VPV PLM 2.72374
32 1MGP PLM 2.72374
33 3UWV 2PG 2.72374
34 2ADA HPR 2.72374
35 3JU6 ANP 2.72374
36 4F7E 0SH 2.72374
37 5H2U 1N1 2.72374
38 1GYM MYG 2.72374
39 4I3V NAD 2.72374
40 6F5W KG1 2.72374
41 1EFV AMP 2.7451
42 3HKW IX6 3.11284
43 4XTX 590 3.11284
44 3ZF8 GDP 3.11284
45 3JSX CC2 3.11284
46 1QRD FAD 3.11284
47 3JSX FAD 3.11284
48 1SW0 PGA 3.22581
49 4R81 FMN 3.39806
50 3HCH RSM 3.42466
51 2C29 NAP 3.50195
52 1VCE SAH 3.50195
53 1VJY 460 3.50195
54 1WNG SAH 3.50195
55 2YAK OSV 3.50195
56 1U6R ADP 3.50195
57 3E5P PPI 3.50195
58 3WYJ H78 3.55731
59 4R38 RBF 3.57143
60 1TT8 PHB 3.65854
61 2AGC DAO 3.7037
62 5KJW 53C 3.89105
63 5W4W 9WG 3.89105
64 5TCI MLI 3.89105
65 1ELI PYC 3.89105
66 4KBA 1QM 3.89105
67 1U1F 183 3.90625
68 5XLY C2E 3.91459
69 2YC5 6BC 3.94737
70 1N0U SO1 4.28016
71 5Y4R C2E 4.28016
72 1JGT CMA 4.28016
73 1JGT APC 4.28016
74 2ART LPA AMP 4.28016
75 3QSB 743 4.28016
76 2GJ5 VD3 4.32099
77 5D48 L96 4.60526
78 1WPY BTN 4.66926
79 4ITH RCM 4.66926
80 3T4L ZEA 4.66926
81 4O8A FAD 4.66926
82 5G48 1FL 4.66926
83 3JQ3 ADP 4.66926
84 5TA6 79D 4.7486
85 4NAE 1GP 4.88889
86 4TXJ THM 5.05837
87 3RHJ NAP 5.05837
88 1O9J NAD 5.05837
89 3KVY URA 5.05837
90 1L5Y BEF 5.16129
91 3H86 AP5 5.20833
92 1ME8 RVP 5.36779
93 5HWV MBN 5.38462
94 1LNM DTX 5.43478
95 4LOO SB4 5.44747
96 3VNM SDD 5.44747
97 2D24 XYS XYS 5.44747
98 5L13 6ZE 5.83658
99 3PP0 03Q 5.83658
100 2RGO FAD 5.83658
101 2C6Q NDP 5.83658
102 4O9S 2RY 6.04651
103 1LYX PGA 6.04839
104 5F7J ADE 6.22568
105 5WAN FMN 6.61479
106 4WOE ADP 6.61479
107 1YFS ALA 6.61479
108 2YBQ UP2 6.61479
109 2YBQ SAH 6.61479
110 6GNO XDI 6.66667
111 4X6F 3XU 6.66667
112 4MIB 28M 7.00389
113 3FGC FMN 7.00389
114 4H6Q TFB 7.00389
115 4H6Q FAD 7.00389
116 4BG4 ADP 7.00389
117 1PVN MZP 7.18085
118 1Q19 APC 7.393
119 4WZ8 3W7 7.393
120 1KOR ARG 7.393
121 1KOR ANP 7.393
122 1KOR SIN 7.393
123 5BVE 4VG 7.7821
124 4NMC 2OP 7.7821
125 4NMC FAD 7.7821
126 1NHX FTB 7.7821
127 1NHX PEP 7.7821
128 1M15 ARG 7.7821
129 1M15 ADP 7.7821
130 1MFI FHC 7.89474
131 4YJK URA 7.93651
132 4OYA 1VE 8.17121
133 5IUW IAC 8.17121
134 5IUW NAD 8.17121
135 1F9V ADP 8.56031
136 4XF6 ADP 9.15751
137 4TWP AXI 9.33852
138 1WOR RED 9.33852
139 3P0F BAU 9.33852
140 4WO4 JLS 9.33852
141 4RF7 ARG 9.72763
142 3BXF 13P 9.80392
143 3BXF FBP 9.80392
144 3QPB URA 10.5058
145 5MW4 5JU 10.5058
146 1H2B NAJ 11.284
147 4I8P NAD 11.284
148 4ZUL UN1 11.6732
149 6MPT C30 11.6732
150 6H39 FGY 11.7117
151 1RJW ETF 12.0623
152 4B9E FAH 12.0623
153 6FA4 D1W 12.7168
154 3HAZ NAD 12.8405
155 5WS9 AMP 14.786
156 5OCG 9R5 15.3439
157 5LJW ANP 16.3424
158 2FLI DX5 16.8182
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