Receptor
PDB id Resolution Class Description Source Keywords
1YWQ 2.3 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF A NITROREDUCTASE FAMILY PROTEIN FROM BA CEREUS ATCC 14579 BACILLUS CEREUS ATCC 14579 BACILLUS CEREUS NITROREDUCTASE FAMILY PROTEIN FMN STRUCTUGENOMICS PSI PROTEIN STRUCTURE INITIATIVE MIDWEST CENTERSTRUCTURAL GENOMICS MCSG OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF A NITROREDUCTASE FAMILY PROTEI BACILLUS CEREUS ATCC 14579 TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:201;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YWQ 2.3 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF A NITROREDUCTASE FAMILY PROTEIN FROM BA CEREUS ATCC 14579 BACILLUS CEREUS ATCC 14579 BACILLUS CEREUS NITROREDUCTASE FAMILY PROTEIN FMN STRUCTUGENOMICS PSI PROTEIN STRUCTURE INITIATIVE MIDWEST CENTERSTRUCTURAL GENOMICS MCSG OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF A NITROREDUCTASE FAMILY PROTEI BACILLUS CEREUS ATCC 14579 TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1YWQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 1YWQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
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 2WQF - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1YWQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YWQ; Ligand: FMN; Similar sites found: 83
This union binding pocket(no: 1) in the query (biounit: 1ywq.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3S9K CIT 0.0005527 0.53141 None
2 4F8L GAL 0.002242 0.47941 None
3 2W3L DRO 0.001108 0.47437 None
4 2WGC SIA GAL BGC 0.004978 0.46062 None
5 1WGC SIA GAL BGC 0.003818 0.45676 None
6 1NU4 MLA 0.01169 0.4316 None
7 3GF2 SAL 0.009772 0.4205 None
8 1H8P PC 0.02189 0.41024 None
9 2JGS BTN 0.006694 0.40699 None
10 2X2T GAL NGA 0.02568 0.40679 None
11 2YD6 FLC 0.001236 0.47409 1.5
12 3GTD MLI 0.005532 0.41317 1.5
13 4FK7 P34 0.02529 0.40733 1.5
14 3ZPG 5GP 0.00913 0.42911 2
15 1XX4 BAM 0.01057 0.42595 2
16 1BTN I3P 0.01631 0.43346 2.83019
17 4RJK PYR 0.0006779 0.50758 3
18 3CBG FER 0.002589 0.45617 3
19 3CBG 4FE 0.008821 0.43794 3
20 4B9E FAH 0.003987 0.43178 3
21 1TDF FAD 0.00789 0.41626 3
22 5CSM TRP 0.004176 0.41278 3
23 2NZ2 ASP 0.004236 0.41252 3
24 3L6R MLI 0.01918 0.40064 3
25 3R51 MMA 0.00262 0.45591 3.125
26 1SS4 GSH 0.007475 0.45682 3.26797
27 1SS4 CIT 0.03781 0.44405 3.26797
28 3F81 STT 0.02368 0.40854 3.27869
29 1B74 DGN 0.003057 0.44443 3.5
30 4O8A 2OP 0.01312 0.42131 3.5
31 1JAC AMG 0.03326 0.40793 3.7594
32 3TKA CTN 0.0015 0.50007 4
33 1DXY COI 0.006876 0.43521 4
34 3R6K FUC GAL GLA 0.004775 0.42821 4
35 1GJW GLC 0.005055 0.42709 4
36 1WTC ACP 0.00842 0.41699 4
37 3BHO B4P 0.03534 0.40654 4
38 1O9U ADZ 0.03196 0.40203 4
39 4N69 SER 0.01368 0.4017 4
40 4USS GSH 0.008325 0.40053 4
41 4JLV ADP 0.03265 0.41207 5
42 3UDG TMP 0.0253 0.40711 5
43 2BES RES 0.001268 0.41739 5.23256
44 1H8G CHT 0.02614 0.42135 5.26316
45 2FKA BEF 0.01719 0.4125 5.42636
46 3IHB TRS 0.0011 0.47738 5.5
47 3MAG 3MA 0.01763 0.42232 5.5
48 4USQ FAD 0.004723 0.4131 5.5
49 4B16 NAG 0.02915 0.41093 5.5
50 1WHT BZS 0.01084 0.40616 5.5
51 2V5E SCR 0.02994 0.41032 6
52 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.005497 0.43236 6.5
53 2YIV YIV 0.006896 0.42769 6.5
54 3QDW A2G 0.001983 0.46188 6.99301
55 3QDY A2G GAL 0.002986 0.44491 6.99301
56 3QDT A2G GAL 0.003379 0.44237 6.99301
57 1H16 DTL 0.01115 0.42481 7.5
58 1W3R PYR 0.01409 0.41294 7.5
59 1H0C AOA 0.01366 0.4074 8
60 2BZ1 TAU 0.01483 0.43482 8.16327
61 1Y1A GSH 0.03452 0.42136 8.19672
62 2WCI GSH 0.008702 0.40484 8.88889
63 1JN2 SFP 0.02281 0.44127 9
64 1KC7 PPR 0.002938 0.43781 9
65 1PEA ACM 0.01401 0.41307 9
66 4A6F SEP 0.01489 0.42615 9.16667
67 3L24 GOA 0.02037 0.41181 9.5
68 1TUV VK3 0.02014 0.41205 9.64912
69 1SC3 MLI 0.01222 0.41588 10.2273
70 4E1M TQ2 0.0009742 0.42692 10.8434
71 2ZWS PLM 0.0002813 0.52827 11
72 4W6Z ETF 0.01272 0.41505 11.5
73 1HQL GLA MBG 0.01252 0.40911 11.5
74 4EO3 FMN 0.001146 0.44659 12.5
75 1HFA PIO 0.01906 0.43831 13
76 1JGS SAL 0.01248 0.43891 13.7681
77 3GB5 FMN 0.000005041 0.55094 15
78 1QRD DQN 0.01316 0.41436 15
79 4TTB FMN 0.001252 0.42752 15.5
80 1T10 F6P 0.005452 0.41344 16
81 3SQG COM 0.02217 0.41714 16.5
82 3O03 GCO 0.006321 0.43702 17
83 1NOX FMN 0.00002358 0.52071 47.3171
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