Receptor
PDB id Resolution Class Description Source Keywords
1S4M 2.1 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF FLAVIN BINDING TO FAD SYNTHETASE FROM THERMOTOGA MARITINA THERMOTOGA MARITIMA FAD FLAVIN RIBOFLAVIN KINASE STRUCTURAL GENOMICS BSGC STRUCTURE FUNDED BY NIH PROTEIN STRUCTURE INITIATIVE PSIBERKELEY STRUCTURAL GENOMICS CENTER TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF FLAVIN BINDING TO FAD SYNTHETASE OF THERMOTOGA MARITIMA PROTEINS V. 58 246 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LUM A:294;
B:594;
Valid;
Valid;
none;
none;
submit data
242.233 C12 H10 N4 O2 Cc1cc...
MG A:295;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1S4M 2.1 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF FLAVIN BINDING TO FAD SYNTHETASE FROM THERMOTOGA MARITINA THERMOTOGA MARITIMA FAD FLAVIN RIBOFLAVIN KINASE STRUCTURAL GENOMICS BSGC STRUCTURE FUNDED BY NIH PROTEIN STRUCTURE INITIATIVE PSIBERKELEY STRUCTURAL GENOMICS CENTER TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF FLAVIN BINDING TO FAD SYNTHETASE OF THERMOTOGA MARITIMA PROTEINS V. 58 246 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 1S4M - LUM C12 H10 N4 O2 Cc1cc2c(cc....
2 1T6X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1T6Z - RBF C17 H20 N4 O6 Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 1S4M - LUM C12 H10 N4 O2 Cc1cc2c(cc....
2 1T6X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1T6Z - RBF C17 H20 N4 O6 Cc1cc2c(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1S4M - LUM C12 H10 N4 O2 Cc1cc2c(cc....
2 1T6X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1T6Z - RBF C17 H20 N4 O6 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LUM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LUM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1S4M; Ligand: LUM; Similar sites found: 86
This union binding pocket(no: 1) in the query (biounit: 1s4m.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CDO GAL AAL GAL AAL GAL AAL 0.0009839 0.47446 None
2 3CM2 X23 0.008142 0.43688 None
3 2VSL MAA LYS PRO PHE 0.01105 0.42528 None
4 3OYW TDG 0.01372 0.42494 None
5 1PTR PRB 0.02312 0.41412 None
6 1W6O LAT 0.03249 0.40179 None
7 3B6R ADP 0.009686 0.41217 1.36519
8 4FFG 0U8 0.009059 0.43444 1.70648
9 5F7J ADE 0.01031 0.43427 1.70648
10 3SAO DBH 0.001752 0.48845 1.875
11 3SAO NKN 0.02684 0.40159 1.875
12 3ACL 3F1 0.01095 0.40967 2.04778
13 2WEI VGG 0.009756 0.41569 2.09059
14 4XMF HSM 0.00651 0.43684 2.17391
15 3A16 PXO 0.003107 0.45355 2.38908
16 1ZX5 LFR 0.006506 0.42886 2.38908
17 3ZGJ RMN 0.03346 0.40442 2.38908
18 4IRP UDP 0.02721 0.41217 2.39044
19 2G30 ALA ALA PHE 0.00003347 0.57988 2.71318
20 4KBA 1QM 0.02444 0.40752 2.73038
21 4ITH RCM 0.008568 0.40149 2.73038
22 4MJ0 SIA SIA GAL 0.01549 0.4258 2.90909
23 4MJ0 BGC SIA SIA GAL 0.01711 0.42319 2.90909
24 4MJ0 SIA SIA 0.02143 0.41717 2.90909
25 3BWR GAL NGA SIA GAL BGC 0.02153 0.41459 2.94118
26 4DSU BZI 0.00003153 0.57006 3.07167
27 5MUA GAL 0.02384 0.40809 3.14685
28 5M6N 7H9 0.005232 0.44913 3.38983
29 4W9N TCL 0.01504 0.42574 3.41297
30 4DXD 9PC 0.007788 0.40637 3.41297
31 4YVN EBS 0.03922 0.40175 3.41297
32 4G9N NGA 0.00805 0.44502 3.4965
33 4COQ SAN 0.0188 0.42072 3.64372
34 5EW9 5VC 0.01258 0.42648 3.69004
35 3QRC SCR 0.0008667 0.49614 3.82166
36 3WG3 A2G GAL NAG FUC 0.004256 0.44653 3.93258
37 1Q79 3AT 0.01616 0.40883 4.09556
38 3LE7 ADE 0.02677 0.41126 4.21456
39 2PMP C5P 0.01284 0.42935 4.375
40 4LO2 GAL BGC 0.005863 0.45358 4.43686
41 2VFT SOR 0.004768 0.43923 4.43686
42 4ME6 ADP 0.01037 0.43491 4.43686
43 1GC5 ADP 0.01927 0.40508 4.43686
44 3BMN AX3 0.03282 0.41719 4.51389
45 2WBV SIA 0.03242 0.40551 4.7619
46 1OFL NGK GCD 0.004061 0.44237 4.77816
47 1UPR 4IP 0.03497 0.40789 4.87805
48 3AJ6 NGA 0.03405 0.41003 4.8951
49 5UDS ATP 0.02265 0.40532 5.59441
50 4X5S AZM 0.01883 0.42228 5.60345
51 2X1E X1E 0.04521 0.40477 5.80205
52 1C1L GAL BGC 0.02835 0.4074 5.83942
53 4BG4 ADP 0.00836 0.41161 6.14334
54 2Z5Y HRM 0.034 0.4001 6.14334
55 5MX4 HPA 0.02736 0.41484 6.86695
56 1VJ7 GPX 0.01123 0.41748 7.16724
57 1ULE GLA GAL NAG 0.00009881 0.54566 7.33333
58 2CYC TYR 0.04066 0.40121 7.50853
59 1WOG 16D 0.03464 0.40022 7.50853
60 2QL9 CIT 0.03 0.41032 8.24742
61 2VDF OCT 0.005253 0.46684 8.3004
62 5FU3 BGC BGC BGC 0.01476 0.42425 8.49057
63 4WVW SLT 0.01498 0.42202 9.02778
64 4X17 SIA SIA 0.01621 0.40877 9.19118
65 5BVE 4VG 0.008667 0.41585 9.55631
66 1GPM AMP 0.0003827 0.51848 9.89761
67 2ZWI C5P 0.01386 0.41604 9.89761
68 4HPP GLU 0.04866 0.40037 9.89761
69 3A3B RBF 0.02943 0.40335 10
70 4IAW LIZ 0.01293 0.42178 10.6383
71 3LQV ADE 0.01999 0.4215 11.3043
72 3IWD M2T 0.007208 0.44788 11.7647
73 1DZK PRZ 0.01529 0.40289 14.0127
74 5E89 TD2 0.004131 0.42944 14.3885
75 3QP6 HL6 0.01695 0.40422 14.717
76 4WCX MET 0.01339 0.41169 15.0171
77 1U9L ASN ARG PRO ILE LEU SER LEU 0.0299 0.41282 17.1429
78 5DG2 GAL GLC 0.005554 0.41014 22.2222
79 3TAY MN0 0.004177 0.40569 26.9939
80 5TVF CGQ 0.03115 0.40207 27.0588
81 1N07 FMN 0.00000000005223 0.7227 41.7178
82 1N07 ADP 0.00008298 0.43821 41.7178
83 1NB9 ADP 0.000000008867 0.64406 44.898
84 1NB9 RBF 0.000000008867 0.64406 44.898
85 5A89 ADP 0.000000000007327 0.77892 48.7179
86 5A89 FMN 0.000000000007327 0.77892 48.7179
Pocket No.: 2; Query (leader) PDB : 1S4M; Ligand: LUM; Similar sites found: 29
This union binding pocket(no: 2) in the query (biounit: 1s4m.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QQC AG2 0.007465 0.43867 None
2 1GZW GAL BGC 0.02501 0.40924 None
3 4MOB ADP 0.005037 0.44916 1.36519
4 2D24 XYS XYS 0.02388 0.41833 2.04778
5 3QPB URA 0.04566 0.40504 2.12766
6 3QCQ 3Q0 0.02396 0.40999 2.73038
7 4WNP 3RJ 0.01263 0.40892 2.78746
8 4U60 SIA GAL NGA 0.048 0.40033 3.57143
9 2Z9I GLY ALA THR VAL 0.02631 0.40505 3.7037
10 2ZQO NGA 0.03958 0.402 3.84615
11 1TZD ADP 0.004478 0.45696 4
12 3ZJX BOG 0.002993 0.46704 4.15225
13 1U6R ADP 0.01154 0.40379 4.77816
14 1BC5 ACE ASN TRP GLU THR PHE 0.02329 0.40726 5.20446
15 4NS0 PIO 0.01919 0.42145 5.26316
16 2R5V HHH 0.02143 0.40146 5.80205
17 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.004761 0.41768 6.19469
18 2YKL NLD 0.003283 0.44113 6.60377
19 4L4J NAG NAG BMA MAN NAG 0.005105 0.45293 6.78733
20 3DLG GWE 0.02247 0.40138 8.87372
21 1QKQ MAN 0.0003801 0.47183 9.85915
22 3A23 GAL 0.03816 0.40007 11.9454
23 4MTI 2DX 0.02385 0.41338 12.1739
24 2ZWS PLM 0.03049 0.41914 13.3106
25 2YOA SEP 0.000701 0.44106 13.8158
26 4OCT AKG 0.02179 0.40481 14.4144
27 3ESS 18N 0.01736 0.42389 15.2174
28 1RZX ACE VAL LYS GLU SER LEU VAL 0.0188 0.41672 15.3061
29 3H0L ADP 0.02963 0.40187 15.6997
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