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Receptor
PDB id Resolution Class Description Source Keywords
2Z6I 1.7 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF S. PNEUMONIAE ENOYL-ACYL CARRIER PROTEIN REDUCTASE (FABK) STREPTOCOCCUS PNEUMONIAE FATTY ACID SYNTHESIS ANTIBIOTICS OXIDOREDUCTASE FLAVOPROTEIN
Ref.: CRYSTAL STRUCTURE OF ENOYL-ACYL CARRIER PROTEIN REDUCTASE (FABK) FROM STREPTOCOCCUS PNEUMONIAE REVEALS THE BINDING MODE OF AN INHIBITOR. PROTEIN SCI. V. 17 691 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:502;
A:503;
A:506;
B:501;
B:504;
B:505;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
FMN A:401;
B:402;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
MPD A:601;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Z6I 1.7 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF S. PNEUMONIAE ENOYL-ACYL CARRIER PROTEIN REDUCTASE (FABK) STREPTOCOCCUS PNEUMONIAE FATTY ACID SYNTHESIS ANTIBIOTICS OXIDOREDUCTASE FLAVOPROTEIN
Ref.: CRYSTAL STRUCTURE OF ENOYL-ACYL CARRIER PROTEIN REDUCTASE (FABK) FROM STREPTOCOCCUS PNEUMONIAE REVEALS THE BINDING MODE OF AN INHIBITOR. PROTEIN SCI. V. 17 691 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2Z6I - 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 9 families.
1 2Z6I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2Z6I - 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 : 2Z6I; Ligand: FMN; Similar sites found with APoc: 215
This union binding pocket(no: 1) in the query (biounit: 2z6i.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1KJ1 MAN None
2 2HSA FMN 1.50602
3 6AM8 TRP 1.50602
4 1OYB FMN 1.80723
5 1OYB HBA 1.80723
6 1TZJ A3B 1.80723
7 3N9R TD3 1.9544
8 3C56 PH4 1.9544
9 1GVF PGH 2.0979
10 4QNW FMN 2.10843
11 1QF5 GDP 2.10843
12 1QF5 RPL 2.10843
13 5EXK MET 2.1148
14 4JIQ 1L5 2.12202
15 4JIQ FMN 2.12202
16 3GAY P6T 2.16718
17 3EXS 5RP 2.26244
18 2D2F ADP 2.4
19 4A3U FMN 2.40964
20 3ATY FMN 2.40964
21 1FDJ 2FP 2.40964
22 1FDJ 13P 2.40964
23 2EFX NFA 2.40964
24 6ES9 FAD 2.40964
25 2YPI PGA 2.42915
26 1M5W DXP 2.46914
27 1U18 HSM 2.7027
28 3B0P FMN 2.71084
29 1PS9 FMN 2.71084
30 3AXK NDP 2.71084
31 1WDD CAP 2.71084
32 1UZH CAP 2.71084
33 1IR2 CAP 2.71084
34 1NAA ABL 2.71084
35 1Q6O LG6 2.77778
36 1LYX PGA 2.82258
37 4L50 D8X 3.00752
38 5OCS FMN 3.01205
39 1ICP FMN 3.01205
40 2H8Z 8CM 3.01205
41 2H8Z FMN 3.01205
42 2E4G TRP 3.01205
43 4A22 TD4 3.01205
44 3GLC R5P 3.05085
45 3UWV 2PG 3.06513
46 2GN3 MMA 3.1746
47 2GNB MAN 3.1746
48 2GMM MAN MAN 3.1746
49 2PHX MAN MAN 3.1746
50 1Q8Q MAN MMA 3.1746
51 2GN3 MAN 3.1746
52 1Q8S MAN MMA 3.1746
53 2GNM MAN 3.1746
54 2PHU MAN MAN 3.1746
55 5EYW PGA 3.21285
56 5EYY MDM 3.26531
57 2GOU FMN 3.28767
58 1GXU 2HP 3.2967
59 2OEM 1AE 3.31325
60 4Y4V DAL 3.31325
61 1DBT U5P 3.34728
62 1VHN FMN 3.45912
63 2C91 NAP 3.5503
64 1Y7P RIP 3.58744
65 3HF3 FMN 3.61446
66 4TMC FMN 3.61446
67 5L2R MLA 3.61446
68 4TMC HBA 3.61446
69 3TAO PGH 3.74532
70 4I9A NCN 3.91566
71 5VJE GOS 3.91566
72 3KRU FMN 3.91566
73 5ZI9 FLC 3.91566
74 2FJK 13P 3.93443
75 4YMZ 13P 3.98406
76 2FLI DX5 4.09091
77 3MJY IJZ 4.21687
78 3MJY FMN 4.21687
79 4WZH FMN 4.21687
80 6BVE PGA 4.21687
81 5XFV FMN 4.21687
82 5OCG 9R5 4.2328
83 1JCM 137 4.2471
84 3C3N FMN 4.48718
85 2RDT FMN 4.51807
86 2NLI LAC 4.51807
87 2NLI FMN 4.51807
88 2RDT 2RD 4.51807
89 3KDN CAP 4.51807
90 6FA4 D1W 4.62428
91 2BLE 5GP 4.63215
92 1L7N ALF 4.73934
93 1TRD PGH 4.8
94 2ZRU FMN 4.81928
95 3OIX FMN 4.81928
96 2HXW FLC 4.81928
97 6GAS FAD 4.83384
98 1CX9 NHP 4.85075
99 2Q3R FMN 5.12048
100 2Q3O FMN 5.12048
101 1ADO 13P 5.12048
102 2V6A CAP 5.12048
103 2V67 CAP 5.12048
104 1UZD CAP 5.12048
105 2V68 CAP 5.12048
106 2V63 CAP 5.12048
107 2VDH CAP 5.12048
108 4GK9 MAN BMA MAN MAN MAN 5.12048
109 2C6Q NDP 5.12821
110 2C6Q IMP 5.12821
111 1SW0 PGA 5.42169
112 4UTW RFW 5.42169
113 4UTU LRY 5.42169
114 1TB3 FMN 5.68182
115 3W9Z FMN 5.72289
116 5AHM IMP 5.72289
117 2R14 TXD 5.72289
118 2R14 FMN 5.72289
119 1QDS PGA 6.0241
120 1KBJ FMN 6.0241
121 1KBI PYR 6.0241
122 1KBI FMN 6.0241
123 5U97 PIT 6.0241
124 1AL8 FMN 6.3253
125 5A5W GUO 6.3253
126 1OFD FMN 6.3253
127 1OFD AKG 6.3253
128 1AL8 DHP 6.3253
129 1VKF CIT 6.3253
130 4NFE BEN 6.32911
131 4C1K PEP 6.48855
132 4BI7 PGA 6.61479
133 4Z87 5GP 6.62651
134 4Z0G 5GP 6.62651
135 1TE2 PGA 6.63717
136 1OYJ GSH 6.92641
137 6F5W KG1 6.92771
138 4UMA GZ3 6.92771
139 5N9Z CAP 7.19424
140 5OYA CAP 7.19424
141 5TCI MLI 7.22892
142 4AF0 IMP 7.22892
143 1ZFJ IMP 7.22892
144 4P5E N6P 7.23684
145 3VKC FPQ 7.34266
146 1Z44 FMN 7.53012
147 1Z42 FMN 7.53012
148 1Z48 FMN 7.53012
149 3QH2 3NM 7.53012
150 5J5R 6G1 7.53012
151 5J5R IMP 7.53012
152 1VYP TNF 7.53012
153 1VYP FMN 7.53012
154 1Z41 FMN 7.53012
155 4M5P FMN 7.53012
156 5AHN IMP 7.53012
157 1XXA ARG 7.69231
158 1EP2 FMN 7.71704
159 1EP2 ORO 7.71704
160 1BWV CAP 7.97101
161 2F6U CIT 8.11966
162 4ORM 2V6 8.13253
163 4ORM FMN 8.13253
164 4ORM ORO 8.13253
165 1TV5 FMN 8.13253
166 3NZ1 3NY 8.13253
167 3LZW NAP 8.43373
168 2TPS TPS 8.43373
169 2BTM PGA 8.73016
170 4CW5 FMN 8.73494
171 4IGH FMN 8.73494
172 4IGH 1EA 8.73494
173 4IGH ORO 8.73494
174 6DVH FMN 8.73494
175 3PH4 AOS 8.87574
176 1UUO ORO 9.03614
177 1UUO BRF 9.03614
178 1UUO FMN 9.03614
179 4NAE 1GP 9.03614
180 1T9D P22 9.03614
181 4JZ8 CIT 9.14826
182 1F76 FMN 9.33735
183 3GD8 GOL 9.41704
184 2Y88 2ER 9.42623
185 1EIX BMQ 9.79592
186 4XP7 FNR 9.93976
187 4EWN 0VR 9.93976
188 3HEE R5P 10.0671
189 1OVD ORO 10.2894
190 1OVD FMN 10.2894
191 4IXH IMP 10.8434
192 3OVR 5SP 10.9649
193 4N02 FNR 11.1446
194 1PVN MZP 11.4458
195 1ME8 RVP 11.747
196 5T63 ALA ALA ALA ALA 12.3494
197 1GTE FMN 12.3494
198 1GTE IUR 12.3494
199 5CSS G3P 12.8319
200 6BFG FMN 12.9518
201 1P4C FMN 12.9518
202 1UJP CIT 14.0221
203 3CTL S6P 14.7186
204 1M26 GAL A2G 15.0376
205 1WS4 GYP 15.0376
206 1KUJ MMA 15.0376
207 1WS5 MMA 15.0376
208 1OX5 1PR 15.6627
209 4JEJ 1GP 17.2131
210 1LES GLC FRU 21.1538
211 6BKA FMN 37.0482
212 3BW2 FMN 43.0723
213 4Q4K FMN 43.6975
214 2GJN NIS 49.3902
215 2GJN FMN 49.3902
Pocket No.: 2; Query (leader) PDB : 2Z6I; Ligand: FMN; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 2z6i.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2G30 ALA ALA PHE 1.80723
2 5YJS SAL 1.80723
3 2GN2 C5P 2.10843
4 2OO0 PLP 3.01205
5 3JU6 ARG 3.01205
6 5T79 NDP 3.31325
7 4LAY I63 3.57143
8 3CV6 HXS 4.51807
9 3CV6 NAP 4.51807
10 1T5C ADP 4.51807
11 2QCD U5P 5
12 4JYD SAH 5.72289
13 3AB1 FAD 5.72289
14 2EB5 OXL 5.99251
15 1YQT ADP 6.0241
16 2BDG PBZ 6.27803
17 1IWE IMP 6.62651
18 1FAO 4IP 7.14286
19 3C8F MT2 7.34694
20 1TV5 ORO 8.13253
21 1GVE NAP 9.48012
22 1W8S FBP 12.1673
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