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Receptor
PDB id Resolution Class Description Source Keywords
2Z6J 2.3 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF S. PNEUMONIAE ENOYL-ACYL CARRIER PROTEIN REDUCTASE (FABK) IN COMPLEX WITH AN INHIBITOR 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:602;
A:603;
B:601;
B:604;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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:701;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
TUI A:501;
B:502;
Valid;
Valid;
none;
none;
Ki < 29 nM
482.535 C21 H18 N6 O4 S2 c1ccn...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Z6J 2.3 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF S. PNEUMONIAE ENOYL-ACYL CARRIER PROTEIN REDUCTASE (FABK) IN COMPLEX WITH AN INHIBITOR 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 2Z6J Ki < 29 nM TUI C21 H18 N6 O4 S2 c1ccnc(c1)....
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 2Z6J Ki < 29 nM TUI C21 H18 N6 O4 S2 c1ccnc(c1)....
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 2Z6J Ki < 29 nM TUI C21 H18 N6 O4 S2 c1ccnc(c1)....
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
Ligand no: 2; Ligand: TUI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TUI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Z6J; Ligand: TUI; Similar sites found with APoc: 16
This union binding pocket(no: 1) in the query (biounit: 2z6j.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4Y9J UCC 2.10843
2 2Q1S NAI 2.71084
3 2CVQ NDP 2.75229
4 5DRB 5FJ 3.43643
5 3NYQ MCA 3.61446
6 3NYQ AMP 3.61446
7 5GQX GLC GLC GLC GLC 3.91566
8 5X8G S0N 4.21687
9 1KQF MGD 4.51807
10 1MDB AMP DBH 4.51807
11 5WQP NAP 4.81928
12 1F0X FAD 5.72289
13 5C5H 4YB 6.0241
14 5F2K OCA 6.62651
15 5F2K SAH 6.62651
16 5WKC AUJ 9.33735
Pocket No.: 2; Query (leader) PDB : 2Z6J; Ligand: FMN; Similar sites found with APoc: 274
This union binding pocket(no: 2) in the query (biounit: 2z6j.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 5WUU 7UU 0.301205
2 4M00 SUC 1.50602
3 5E9G GLV 1.80723
4 1W1A NDG 1.80723
5 3PLN U5P 1.80723
6 2CNT COA 1.875
7 5TQZ GLC 2
8 4QNW FMN 2.10843
9 2GOU FMN 2.10843
10 3BXF 13P 2.35294
11 4A3U FMN 2.40964
12 3ATY FMN 2.40964
13 1FDJ 13P 2.40964
14 2EFX NFA 2.40964
15 1FDJ 2FP 2.40964
16 1SW0 PGA 2.41935
17 2YPI PGA 2.42915
18 1Y7P RIP 2.69058
19 1U18 HSM 2.7027
20 1PS9 FMN 2.71084
21 2NVK NAP 2.71084
22 1CZA G6P 2.71084
23 2D09 FLV 2.71084
24 2CDU ADP 2.71084
25 1C3M MAN MAN 2.72109
26 4UP4 NDG 2.74314
27 4UP4 NAG 2.74314
28 1Q6O LG6 2.77778
29 3LL5 IP8 2.81124
30 1LYX PGA 2.82258
31 1M5W DXP 2.88066
32 5AJU RP5 2.91971
33 1OF8 PEP 2.97297
34 4L50 D8X 3.00752
35 5OCS FMN 3.01205
36 2H8Z 8CM 3.01205
37 2H8Z FMN 3.01205
38 4A22 TD4 3.01205
39 2E4G TRP 3.01205
40 2OO0 PLP 3.01205
41 3GLC R5P 3.05085
42 4BS0 6NT 3.14465
43 2GN3 MMA 3.1746
44 2GNM MAN 3.1746
45 2GMP NAG MAN 3.1746
46 2GN3 MAN 3.1746
47 2GNB MAN 3.1746
48 2GMM MAN MAN 3.1746
49 2PHU MAN MAN 3.1746
50 1Q8V MAN MAN 3.1746
51 1UKG MMA 3.1746
52 2AR6 NAG MAN 3.1746
53 2PHX MAN MAN 3.1746
54 4D52 GXL 3.1746
55 2GND MAN 3.1746
56 1Q8S MAN MMA 3.1746
57 5EYW PGA 3.21285
58 1OYB FMN 3.25
59 1OYB HBA 3.25
60 4RF7 ARG 3.31325
61 1TL2 NDG 3.38983
62 3UWV 2PG 3.44828
63 1VHN FMN 3.45912
64 2BOY BHO 3.54331
65 3HF3 FMN 3.61446
66 4TMC FMN 3.61446
67 4TMC HBA 3.61446
68 2OEM 1AE 3.61446
69 3TAO PGH 3.74532
70 1ICP FMN 3.91566
71 3AXK NDP 3.91566
72 5U97 PIT 3.91566
73 1WDD CAP 3.91566
74 2VHL GLP 3.91566
75 4HKP 16B 3.91566
76 4RDL FUC GAL NDG FUC 3.91566
77 5FPE 3TR 3.91566
78 1BW9 PPY 3.93258
79 1C1X HFA 3.94366
80 2Q4V ACO 4.11765
81 1NBU PH2 4.20168
82 5L2R MLA 4.21687
83 1YFS ALA 4.21687
84 5OCG 9R5 4.2328
85 1JCM 137 4.2471
86 2FJK 13P 4.2623
87 1GXU 2HP 4.3956
88 4I9A NCN 4.51389
89 2NLI FMN 4.51807
90 2NLI LAC 4.51807
91 2RDT FMN 4.51807
92 2RDT 2RD 4.51807
93 4WZH FMN 4.51807
94 3MJY IJZ 4.51807
95 3MJY FMN 4.51807
96 5XFV FMN 4.51807
97 5OD2 GLC 4.51807
98 3ZGJ RMN 4.51807
99 6FA4 D1W 4.62428
100 2BLE 5GP 4.63215
101 3C3N FMN 4.80769
102 2HSA FMN 4.81928
103 2ZRU FMN 4.81928
104 1ZGS XMM 4.81928
105 4P6G 2FZ 4.86726
106 5FUS DAO 4.87805
107 5YRI GLC GLC 4.92958
108 5ZI9 FLC 5
109 2QCD U5P 5
110 5O3Q CMP 5
111 4FLP JQ1 5.04202
112 2Q3O FMN 5.12048
113 3OIX FMN 5.12048
114 2C6Q IMP 5.12048
115 2C6Q NDP 5.12048
116 3KRU FMN 5.12048
117 1A5Z FBP 5.12048
118 1TRD PGH 5.2
119 3DX5 DHB 5.24476
120 4P5E N6P 5.26316
121 4GK9 MAN BMA MAN MAN MAN 5.37634
122 1TV5 FMN 5.42169
123 4ORM ORO 5.42169
124 4ORM 2V6 5.42169
125 4ORM FMN 5.42169
126 6EGU 43Y 5.42169
127 2R14 FMN 5.72289
128 2R14 TXD 5.72289
129 1JQY A32 5.82524
130 2EB5 OXL 5.99251
131 1QDS PGA 6.0241
132 1TB3 FMN 6.0241
133 3HQP FDP 6.0241
134 5NM7 GLY 6.0241
135 4URS C2E 6.0241
136 1DJN FMN 6.0241
137 1ON3 DXX 6.0241
138 6BVE PGA 6.12245
139 3GAY P6T 6.19195
140 3R51 MMA 6.25
141 2BDG PBZ 6.27803
142 3B0P FMN 6.3253
143 1AL8 FMN 6.3253
144 1KBJ FMN 6.3253
145 1OFD FMN 6.3253
146 1KBI PYR 6.3253
147 1KBI FMN 6.3253
148 1OFD AKG 6.3253
149 1AL8 DHP 6.3253
150 4XFR CIT 6.3253
151 6EK3 OUL 6.33484
152 2BQP GLC 6.41026
153 3N9R TD3 6.51466
154 3C56 PH4 6.51466
155 4BI7 PGA 6.61479
156 5VJE GOS 6.62651
157 1RZM PEP 6.62651
158 1BWO LPC 6.66667
159 5JIL 6KL 6.70103
160 1OYJ GSH 6.92641
161 1TE2 PGA 7.07965
162 4LNU GDP 7.10059
163 5N9Z CAP 7.19424
164 5OYA CAP 7.19424
165 1ZFJ IMP 7.22892
166 4Z87 5GP 7.22892
167 6F5W KG1 7.22892
168 4JIQ FMN 7.42706
169 4JIQ 1L5 7.42706
170 2OOR NAD 7.47126
171 1Z44 FMN 7.53012
172 1Z42 FMN 7.53012
173 1Z48 FMN 7.53012
174 1Z41 FMN 7.53012
175 4M5P FMN 7.53012
176 1VYP TNF 7.53012
177 1VYP FMN 7.53012
178 5X2N ALA 7.53012
179 2Y91 98J 7.54717
180 4YMZ 13P 7.56972
181 2IV3 UDP 7.60234
182 1XXA ARG 7.69231
183 2HW1 FRU 7.71812
184 5J5R 6G1 7.83133
185 5J5R IMP 7.83133
186 5A7C 5D4 7.9646
187 2F6U CIT 8.11966
188 5AHN IMP 8.13253
189 1CX9 NHP 8.20895
190 1RBL CAP 8.25688
191 4UYG 73B 8.28025
192 2TPS TPS 8.43373
193 4RLQ 3SK 8.43373
194 2GN2 C5P 8.47953
195 1EP2 FMN 8.68167
196 1EP2 ORO 8.68167
197 5A5W GUO 8.69565
198 2BTM PGA 8.73016
199 4IGH FMN 8.73494
200 4IGH ORO 8.73494
201 4IGH 1EA 8.73494
202 4YMJ 4EJ 8.88158
203 4UEC MGT 8.97436
204 6DVH FMN 9.03614
205 1UUO BRF 9.03614
206 1UUO FMN 9.03614
207 1UUO ORO 9.03614
208 1GVF PGH 9.09091
209 2HVW DCP 9.23913
210 1F76 FMN 9.33735
211 2Y88 2ER 9.42623
212 3NZ1 3NY 9.57854
213 1SQL GUN 9.58904
214 5EYY MDM 9.79592
215 4AF0 IMP 9.93976
216 5AHM IMP 9.93976
217 4XP7 FNR 10.241
218 3VKC FPQ 10.4895
219 3VY6 BGC BGC 10.6383
220 3W9Z FMN 10.8696
221 1OVD ORO 10.9325
222 1OVD FMN 10.9325
223 5CSS G3P 11.0619
224 2FLI DX5 11.3636
225 3E7S AT2 11.4458
226 1PVN MZP 11.4458
227 5TCI MLI 11.4634
228 1VKF CIT 11.7021
229 2ZL4 ALA ALA ALA ALA 11.7347
230 4N02 FNR 11.747
231 1ME8 RVP 11.747
232 6FMC DUE 12.0253
233 1L7N ALF 12.3223
234 1OX5 1PR 12.3494
235 2Q3R FMN 12.6506
236 1GTE IUR 12.6506
237 1GTE FMN 12.6506
238 1W8S FBP 12.9278
239 6FLZ MMA 13.1944
240 6BFG FMN 13.253
241 1P4C FMN 13.253
242 1EIX BMQ 13.5542
243 3EXS 5RP 13.5747
244 1UJP CIT 14.0221
245 4EWN 0VR 14.2292
246 1M26 GAL A2G 15.0376
247 1BWV CAP 15.2174
248 4UTU LRY 15.2838
249 4UTW RFW 15.2838
250 4CW5 FMN 15.3614
251 3OVR 5SP 15.7895
252 4NAE 1GP 16
253 2E1A MSE 16
254 1DBT U5P 16.318
255 2V67 CAP 17.8571
256 2V6A CAP 17.8571
257 2V68 CAP 17.8571
258 2VDH CAP 17.8571
259 2V63 CAP 17.8571
260 4JEJ 1GP 18.0328
261 1IR2 CAP 18.5714
262 1UZD CAP 18.6567
263 3CTL S6P 19.4805
264 4G4S LDZ 19.5402
265 1UZH CAP 20.4918
266 1LES GLC FRU 21.1538
267 3QH2 3NM 23.9819
268 2HXW FLC 26.5823
269 4Z0G 5GP 27.4096
270 4IXH IMP 28.6145
271 1LOB MMA 32.6923
272 6BKA FMN 38.253
273 4Q4K FMN 45.098
274 3BW2 FMN 45.1807
Pocket No.: 3; Query (leader) PDB : 2Z6J; Ligand: FMN; Similar sites found with APoc: 51
This union binding pocket(no: 3) in the query (biounit: 2z6j.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 2G30 ALA ALA PHE 1.55039
3 1VAY AZA 1.74216
4 2X65 M1P 1.80723
5 3TK1 GDP 1.81818
6 4UZI IMD 2.10843
7 3IB1 IMN 2.71084
8 5X7Q GLC GLC 3.01205
9 1H5R THM 3.07167
10 1US5 GLU 3.18471
11 2CUN 3PG 3.31325
12 6G33 5ID 3.31325
13 4OKS 2T9 3.31325
14 5N1P 8GK 3.39806
15 2VN9 GVD 3.65448
16 1BXG HCI 3.93258
17 3I7S PYR 4.10959
18 5HUA FK5 4.34783
19 2O1O RIS 4.51807
20 1T5C ADP 4.51807
21 1MXG ACR 4.51807
22 1FIW PBZ 4.51807
23 3KDN CAP 4.81928
24 4OHB 5HM 5.26316
25 5ZWP GSH 5.28846
26 1JA9 PYQ 6.0241
27 4C1K PEP 6.48855
28 4NFE BEN 6.75105
29 4UMA GZ3 6.92771
30 1DZK PRZ 7.00637
31 4D00 SIA GAL NAG 7.10383
32 4BH1 SIA GAL NAG 7.22892
33 4YIW NCD 7.31707
34 3C8F MT2 7.53012
35 1GXS BEZ 7.59494
36 5ARK UMP 8.20895
37 4KCT FDP 9.03614
38 2RNF UM3 9.16667
39 3GD8 GOL 9.86547
40 4WXJ GLU 10.4089
41 4A59 AMP 10.5422
42 2NUO BGC 11.4754
43 2NU5 NAG 11.4754
44 2HYQ MAN MAN 11.4754
45 2GUD MAN 11.4754
46 2HYR BGC GLC 11.4754
47 2GUC MAN 11.4754
48 1XVB BHL 12.3529
49 2HK9 ATR 12.3636
50 5T63 ALA ALA ALA ALA 12.6506
51 1OFS SUC 14.5833
Pocket No.: 4; Query (leader) PDB : 2Z6J; Ligand: TUI; Similar sites found with APoc: 8
This union binding pocket(no: 4) in the query (biounit: 2z6j.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3O3R NAP 2.53165
2 1IA9 ANP 3.21429
3 5KGS 6SR 3.91566
4 1H0H MGD 6.07477
5 4YSX FAD 7.69231
6 4RLQ 3SK 8.43373
7 2A8X FAD 22.8916
8 4M52 FAD 22.8916
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