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Receptor
PDB id Resolution Class Description Source Keywords
4BMO 1.81 Å EC: 1.17.4.1 CRYSTAL STRUCTURE OF BACILLUS CEREUS RIBONUCLEOTIDE REDUCTAS DI-IRON NRDF IN COMPLEX WITH NRDI (1.8 A RESOLUTION) BACILLUS CEREUS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF BACILLUS CEREUS CLASS IB RIBONUCLEOTIDE REDUCTASE DI-IRON NRDF IN COMPLEX WI ACS CHEM.BIOL. V. 9 526 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:1324;
A:1323;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+2...
CL A:1295;
A:1297;
A:1294;
A:1293;
A:1296;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FMN B:1120;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BMO 1.81 Å EC: 1.17.4.1 CRYSTAL STRUCTURE OF BACILLUS CEREUS RIBONUCLEOTIDE REDUCTAS DI-IRON NRDF IN COMPLEX WITH NRDI (1.8 A RESOLUTION) BACILLUS CEREUS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF BACILLUS CEREUS CLASS IB RIBONUCLEOTIDE REDUCTASE DI-IRON NRDF IN COMPLEX WI ACS CHEM.BIOL. V. 9 526 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4BMP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4BMO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4BMP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4BMO - 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 9 families.
1 4BMP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4BMO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BMO; Ligand: FMN; Similar sites found with APoc: 172
This union binding pocket(no: 1) in the query (biounit: 4bmo.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKL RIM None
2 2WGV CIT 1.68067
3 2UWN SCR 2.13904
4 1RYO OXL 2.17391
5 3L9W FMN 2.52101
6 5ZRR 9J3 2.64151
7 1OBV FMN 2.95858
8 2V4V XYP 3.10078
9 4WZ6 ATP 3.36134
10 3AB4 THR 3.36134
11 1TE2 PGA 3.36134
12 3TW1 AHN 3.36134
13 4HE2 AMP 3.41615
14 2Y24 XYP XYP GCV XYP 3.72671
15 5MJI 7O6 3.89105
16 3WXL ADP 4.03727
17 3NBC LAT 4.05405
18 5VKI THR NGA GAL NAG 4.20168
19 6HKE LMR 4.20168
20 2F5X ASP 4.20168
21 4HNN LYS 4.20168
22 3LN9 FLC 4.31655
23 6AM8 TRP 4.34783
24 4C0X AQN 4.92611
25 4C0X FMN 4.92611
26 4PYA 2X3 4.96894
27 1T5B FMN 4.97512
28 1JJ7 ADP 5
29 4PPF FLC 5.04202
30 4XFR CIT 5.04202
31 4LTN NAI 5.04202
32 3V0H I3P 5.04202
33 4LTN FMN 5.04202
34 1EQ2 ADQ 5.04202
35 1GPJ CIT 5.04202
36 1V8B NAD 5.04202
37 3NJ4 NAD 5.04202
38 3LJU IP9 5.04202
39 1H5R G1P 5.04202
40 5WHT SIA GAL GLC 5.07246
41 5WHT SIA GAL 5.07246
42 1OGD RIP 5.34351
43 3KAP FMN 5.88235
44 1G8S MET 5.88235
45 5LMC FMN 5.88235
46 5KXE 6Y2 5.88235
47 1KQR MNA 5.88235
48 2AWN ADP 5.88235
49 3GD8 GOL 5.88235
50 2Q9U FMN 5.88235
51 2PW0 TRC 5.88235
52 3LTW HLZ 5.88235
53 3B6H MXD 5.88235
54 5FII PHE 5.88235
55 4DE2 DN3 5.88235
56 1VB3 KPA 5.90062
57 4B2D FBP 5.90062
58 4XJ7 ADN 5.99251
59 2W5P CL8 6.04027
60 2Z9C FMN 6.5
61 2Z9C DTC 6.5
62 5E5U MLI 6.53266
63 4U36 TNR 6.66667
64 3F6R FMN 6.72269
65 5GXU FMN 6.72269
66 3FO2 BZH 6.72269
67 2UYN 2KT 6.97674
68 2J5V PCA 7.45342
69 1AKV FMN 7.56302
70 2D2F ADP 7.56302
71 2W5Z SAH 7.56302
72 3L6R MLI 7.56302
73 1LCF OXL 7.56302
74 6BOX SAH 7.56302
75 6A20 ADP 7.56302
76 3ENV ABF 7.56302
77 1DCP HBI 7.69231
78 5A2Z GTP 7.76398
79 2PZE ATP 7.86026
80 2FCR FMN 8.09249
81 1O5O U5P 8.1448
82 4IP7 FBP 8.38509
83 4M5P 23W 8.40336
84 5YRF GLC GLC 8.40336
85 3HQP FDP 8.40336
86 1D1Q 4NP 8.40336
87 1MJT ITU 8.40336
88 3QH2 3NM 8.40336
89 5YRI GLC GLC 8.40336
90 2VNO GAL GAL FUC 8.40336
91 2OHH FMN 8.69565
92 1CZR FMN 8.87574
93 4H2D FMN 9.2437
94 1E5D FMN 9.2437
95 4KCT FDP 9.2437
96 2Z48 A2G 9.2437
97 3L6C MLI 9.2437
98 1RJW ETF 9.2437
99 2CHT TSA 9.44882
100 5AHO TLA 9.93789
101 3T5M AMP 9.93789
102 1PTR PRB 10
103 3S6X SIA GAL BGC 10.084
104 3ITJ CIT 10.084
105 2WJH GDP 10.241
106 1NU4 MLA 10.3093
107 1OFZ FUL 10.5769
108 1OFZ FUC 10.5769
109 4CS9 AMP 10.582
110 1T5C ADP 10.8696
111 1O75 PDX PDX 10.8696
112 4FMS BDP 10.9244
113 4R81 FMN 10.9244
114 4U00 ADP 11.0656
115 2WC1 FMN 11.7647
116 6FRN FMN 11.7647
117 2OYS FMN 11.7647
118 4JLS 3ZE 11.8421
119 1AG9 FMN 12
120 3GFS FMN 12.069
121 1RRC ADP 12.605
122 2FJK 13P 12.605
123 5FUW THM 13.1868
124 5HV7 RBL 13.4454
125 1V6A TRE 13.4454
126 3QPB URA 14.2857
127 1T0I FMN 14.2857
128 5A04 BGC 14.2857
129 2VT3 ATP 14.2857
130 3RC3 ANP 14.2857
131 3ZH4 FLC 14.3198
132 2OG2 MLI 15.126
133 4AMV F6R 15.126
134 4PTZ FMN 15.126
135 1ONI BEZ 15.2174
136 4KFU ACP 15.528
137 4XDZ 40E 15.9664
138 4OWK NGA 15.9664
139 5E4R 40E 15.9664
140 5JVB 2PO 16.0714
141 1GXU 2HP 16.4835
142 3S2Y FMN 16.5829
143 5DO8 BGC 16.8067
144 6FEA HCA 16.8142
145 4OXX FMN 17.6471
146 3DC4 ADP 17.6471
147 6F3M NAD 18.4874
148 1M3U KPL 18.4874
149 1XX6 ADP 18.8482
150 3SVL FMN 19.3277
151 1L5J TRA 19.3277
152 4YQE FMN 21.0084
153 4YQE PLQ 21.0084
154 5O2J 2PO 21.0084
155 4PTN PYR 22.6891
156 6FSG FMN 23.5294
157 4HEQ FMN 23.5294
158 1TLL FMN 23.5294
159 3AJ6 NGA 24.3697
160 3FJO FMN 25.2101
161 5D3U TRP 25.2101
162 3IWD M2T 25.8065
163 2POC BG6 26.0504
164 5K9B FMN 26.8908
165 1BVY FMN 27.7311
166 5FA6 NAP 30.2521
167 5FA6 FMN 30.2521
168 5FA6 FAD 30.2521
169 1B1C FMN 30.2521
170 6GAQ FMN 31.9328
171 5VEG FMN 36.9748
172 5NUL FMN 38.6555
Pocket No.: 2; Query (leader) PDB : 4BMO; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4bmo.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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