Receptor
PDB id Resolution Class Description Source Keywords
5DDW 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AMINOTRANSFERASE CRMG FROM ACTINOALLOTE WH1-2216-6 IN COMPLEX WITH THE PMP EXTERNAL ALDIMINE ADDUCTC AERULOMYCIN M ACTINOALLOTEICHUS SP. WH1-2216-6 AMINOTRANSFERASE CAERULOMYCIN M CAERULOMYCIN BIOSYNTHESISTRANSFERASE
Ref.: BIOCHEMICAL AND STRUCTURAL INSIGHTS INTO THE AMINOTRANSFERASE CRMG IN CAERULOMYCIN BIOSYNTHESIS ACS CHEM.BIOL. V. 11 943 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5B6 C:601;
A:601;
D:601;
B:601;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
430.351 C19 H19 N4 O6 P Cc1c(...
GOL D:602;
A:602;
A:603;
C:602;
C:603;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
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
5DDW 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AMINOTRANSFERASE CRMG FROM ACTINOALLOTE WH1-2216-6 IN COMPLEX WITH THE PMP EXTERNAL ALDIMINE ADDUCTC AERULOMYCIN M ACTINOALLOTEICHUS SP. WH1-2216-6 AMINOTRANSFERASE CAERULOMYCIN M CAERULOMYCIN BIOSYNTHESISTRANSFERASE
Ref.: BIOCHEMICAL AND STRUCTURAL INSIGHTS INTO THE AMINOTRANSFERASE CRMG IN CAERULOMYCIN BIOSYNTHESIS ACS CHEM.BIOL. V. 11 943 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5DDW - 5B6 C19 H19 N4 O6 P Cc1c(c(c(c....
2 5DDU - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5DDW - 5B6 C19 H19 N4 O6 P Cc1c(c(c(c....
2 5DDU - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5DDW - 5B6 C19 H19 N4 O6 P Cc1c(c(c(c....
2 5DDU - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5B6; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 5B6 1 1
2 2B1 0.438095 0.782609
3 2B6 0.425926 0.75
4 PXP 0.402299 0.779661
5 LCS 0.401961 0.716216
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DDW; Ligand: 5B6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5ddw.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5DDW; Ligand: 5B6; Similar sites found: 55
This union binding pocket(no: 2) in the query (biounit: 5ddw.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FNU PMP UD1 0.009647 0.41022 1.6
2 3PD6 PMP 0.009542 0.41643 1.99501
3 1M32 PLP 0.005329 0.43883 2.18579
4 3DR4 G4M 0.004011 0.42939 2.30179
5 5X2Z 3LM 0.004323 0.41274 2.51256
6 5X30 4LM 0.001927 0.40566 2.51256
7 5X30 7XF 0.0026 0.40558 2.51256
8 1DJ9 KAM 0.001943 0.40033 2.60417
9 3VP6 HLD 0.0003911 0.45545 2.93542
10 1FC4 AKB PLP 0.007252 0.40313 2.99252
11 4ZAH T5K 0.0006068 0.40869 3.05927
12 5U23 TQP 0.002674 0.42887 3.14136
13 4WXG 2BO 0.001395 0.4303 3.27103
14 2WK9 PLG 0.0006288 0.4577 4.11311
15 2WK9 PLP 0.001065 0.44488 4.11311
16 3EMZ HXH 0.01861 0.41054 5.13595
17 2GAG NAD 0.01694 0.4003 5.18518
18 2OGA PGU 0.003708 0.40891 5.26316
19 3NUB UD0 0.002268 0.43199 5.29248
20 1WYV PLP AOA 0.002873 0.40047 5.93607
21 5W71 9YM 0.001654 0.4488 6.13636
22 5W71 PLP 0.0009071 0.41888 6.13636
23 3WGC PLG 0.0004711 0.42413 6.15836
24 5GVL PLG 0.006105 0.42224 6.78733
25 5GVL GI8 0.006105 0.42224 6.78733
26 1DFO PLG 0.0008015 0.4315 6.95444
27 5A89 FMN 0.008312 0.41907 7.05128
28 5K8B PDG 0.001136 0.43223 7.07457
29 1LW4 TLP 0.0004816 0.43517 7.20461
30 1LW4 PLP 0.0002942 0.43181 7.20461
31 1JQY A32 0.02225 0.40232 7.76699
32 4UHO PLP 0.0000001025 0.68044 16.0256
33 5KGS 6SR 0.00000001377 0.68258 16.1926
34 3BS8 PMP 0.003374 0.427 16.21
35 4BA5 PXG 0.000001039 0.5224 17.4292
36 4ZM4 P3B 0.00000001238 0.62749 21.7002
37 4ZM4 PLP 0.000000001459 0.61721 21.7002
38 4ZSY RW2 0.0000000001529 0.71672 22.1258
39 4B98 PXG 0.00000002957 0.59235 22.7679
40 1MLY ACZ PLP 0.000000006601 0.627 22.8438
41 2OAT PFM 0.0000000002167 0.74058 23.2346
42 4AOA IK2 0.0000000004922 0.64707 24.6696
43 1ZC9 PMP 0.00000005386 0.59001 24.7113
44 3A8U PLP 0.01492 0.41475 25.3898
45 4ADC PLP 0.000000000008142 0.77744 26.1084
46 5G4J EXT 0.000000002971 0.68066 29.3722
47 5G09 6DF 0.0000000002635 0.695 29.6066
48 5WYF ILP 0.0000000005745 0.68162 30.303
49 4UOX PUT 0.00000000002721 0.69255 30.621
50 4UOX PLP PUT 0.0000000001177 0.68332 30.621
51 4UOX PLP 0.00000000005151 0.65119 30.621
52 2CJH AKG 0.001234 0.45115 31.1804
53 4E3Q PMP 0.0000000008041 0.59986 33.4038
54 1SFF IK2 0.00000000001612 0.76801 35.9465
55 3FQ8 PMP 0.00000001997 0.63454 40.9836
Pocket No.: 3; Query (leader) PDB : 5DDW; Ligand: 5B6; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 5ddw.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LWM MHO 0.01174 0.41422 4.60829
2 4YDD MD1 0.04931 0.40268 5.92734
3 4YDD MGD 0.04931 0.40268 5.92734
4 4NV0 MG7 0.02246 0.40466 11.5987
Pocket No.: 4; Query (leader) PDB : 5DDW; Ligand: 5B6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5ddw.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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