Receptor
PDB id Resolution Class Description Source Keywords
1F7L 1.5 Å EC: 2.7.8.7 HOLO-(ACYL CARRIER PROTEIN) SYNTHASE IN COMPLEX WITH COENZYM 1.5A BACILLUS SUBTILIS 9-STRAND PSEUDO BETA BARREL PROTEIN COA COMPLEX PROTEIN COCOMPLEX TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF SUBSTRATE BINDING TO BACILLUS HOLO-(ACYL CARRIER PROTEIN) SYNTHASE REVEAL A NOVEL ARRANGEMENT OF MOLECULES RESULTING IN THREE ACTIVE STRUCTURE FOLD.DES. V. 8 883 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:130;
A:132;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:131;
Invalid;
none;
submit data
35.453 Cl [Cl-]
COA A:133;
Valid;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1F7L 1.5 Å EC: 2.7.8.7 HOLO-(ACYL CARRIER PROTEIN) SYNTHASE IN COMPLEX WITH COENZYM 1.5A BACILLUS SUBTILIS 9-STRAND PSEUDO BETA BARREL PROTEIN COA COMPLEX PROTEIN COCOMPLEX TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF SUBSTRATE BINDING TO BACILLUS HOLO-(ACYL CARRIER PROTEIN) SYNTHASE REVEAL A NOVEL ARRANGEMENT OF MOLECULES RESULTING IN THREE ACTIVE STRUCTURE FOLD.DES. V. 8 883 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1F7L - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1F7L - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1FTH - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
2 3QMN - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 1F7L - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 3HYK - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
5 2WDS Kd = 0.45 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 2WDO Kd = 2.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
7 2JBZ Kd = 0.38 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2WDY Kd = 0.85 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 CAO 0.871795 0.965909
7 AMX 0.871795 0.988235
8 30N 0.871795 0.913979
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 FAM 0.857143 0.954545
12 ACO 0.857143 0.965909
13 FCX 0.857143 0.94382
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 CA6 0.836066 0.885417
18 SOP 0.836066 0.977012
19 MCD 0.836066 0.954545
20 COK 0.836066 0.977012
21 OXK 0.836066 0.977012
22 NMX 0.829268 0.903226
23 CO6 0.829268 0.977012
24 CMC 0.829268 0.977012
25 1VU 0.829268 0.965909
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 BCO 0.816 0.977012
31 3HC 0.816 0.988372
32 1HE 0.816 0.955056
33 MLC 0.816 0.977012
34 A1S 0.816 0.977012
35 IVC 0.816 0.988372
36 COD 0.810345 0.988235
37 CAA 0.809524 0.988372
38 COO 0.809524 0.977012
39 MCA 0.809524 0.965909
40 YE1 0.809524 0.965517
41 SCA 0.80315 0.977012
42 MC4 0.80315 0.923913
43 IRC 0.796875 0.988372
44 3CP 0.796875 0.977012
45 CA8 0.796875 0.885417
46 BYC 0.796875 0.977012
47 COW 0.796875 0.965909
48 2KQ 0.796875 0.955056
49 COF 0.796875 0.955056
50 HGG 0.796875 0.977012
51 1GZ 0.796875 0.965909
52 4CA 0.790698 0.965909
53 FAQ 0.790698 0.977012
54 BCA 0.790698 0.965909
55 GRA 0.784615 0.977012
56 HXC 0.784615 0.955056
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 1CZ 0.772727 0.965909
60 CO8 0.772727 0.955056
61 S0N 0.772727 0.954545
62 2NE 0.772727 0.955056
63 CIC 0.772727 0.977012
64 0FQ 0.766917 0.977012
65 ST9 0.766917 0.955056
66 4CO 0.766917 0.965909
67 UCC 0.766917 0.955056
68 MFK 0.766917 0.955056
69 DCC 0.766917 0.955056
70 MYA 0.766917 0.955056
71 5F9 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 CS8 0.755556 0.944444
75 WCA 0.755556 0.955056
76 4KX 0.75 0.944444
77 UOQ 0.75 0.955056
78 NHW 0.75 0.955056
79 HDC 0.75 0.955056
80 NHM 0.75 0.955056
81 HFQ 0.744526 0.955056
82 MRS 0.744526 0.955056
83 MRR 0.744526 0.955056
84 DAK 0.73913 0.944444
85 YNC 0.73913 0.965909
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 1HA 0.713287 0.955056
89 01K 0.708333 0.977012
90 COT 0.703448 0.977012
91 CCQ 0.695652 0.934066
92 CA3 0.693878 0.977012
93 CA5 0.671053 0.934066
94 UCA 0.666667 0.955056
95 93P 0.666667 0.965909
96 CO7 0.664234 0.977012
97 93M 0.64557 0.965909
98 OXT 0.634146 0.913979
99 5TW 0.607143 0.913979
100 4BN 0.607143 0.913979
101 PAP 0.603604 0.811765
102 JBT 0.598837 0.894737
103 BSJ 0.592814 0.944444
104 HMG 0.581081 0.943182
105 COA MYR 0.573333 0.922222
106 PLM COA 0.573333 0.922222
107 COA PLM 0.573333 0.922222
108 A3P 0.54955 0.8
109 PPS 0.547009 0.752688
110 0WD 0.521739 0.788889
111 RFC 0.490683 0.955056
112 SFC 0.490683 0.955056
113 191 0.490196 0.865979
114 3AM 0.482143 0.788235
115 PTJ 0.48062 0.872093
116 ACE SER ASP ALY THR NH2 COA 0.478261 0.932584
117 4PS 0.477477 0.682353
118 A22 0.468254 0.813953
119 A2D 0.465517 0.802326
120 PUA 0.462585 0.820225
121 PAJ 0.460938 0.883721
122 AGS 0.459016 0.806818
123 SAP 0.459016 0.806818
124 ATR 0.459016 0.8
125 3OD 0.458015 0.825581
126 ADP 0.453782 0.823529
127 A2R 0.448819 0.813953
128 BA3 0.445378 0.802326
129 NA7 0.442748 0.858824
130 OAD 0.442748 0.825581
131 ATP 0.442623 0.823529
132 AP5 0.441667 0.802326
133 B4P 0.441667 0.802326
134 APR 0.439024 0.802326
135 5FA 0.439024 0.823529
136 2A5 0.439024 0.847059
137 AQP 0.439024 0.823529
138 AR6 0.439024 0.802326
139 AN2 0.438017 0.813953
140 48N 0.435714 0.808989
141 M33 0.434426 0.813953
142 SRP 0.429688 0.837209
143 ANP 0.428571 0.804598
144 ADQ 0.427481 0.804598
145 YLB 0.426573 0.908046
146 YLP 0.425532 0.886364
147 5AL 0.425197 0.813953
148 7D3 0.425 0.793103
149 AD9 0.424 0.804598
150 APU 0.423611 0.786517
151 7D4 0.422764 0.793103
152 CA0 0.422764 0.804598
153 25L 0.422222 0.813953
154 ATF 0.421875 0.795455
155 NJP 0.421769 0.806818
156 A2P 0.421488 0.788235
157 A A A 0.421053 0.813953
158 8QN 0.419847 0.813953
159 PNS 0.419643 0.682353
160 ACP 0.419355 0.825581
161 NDP 0.417808 0.788889
162 ACQ 0.417323 0.825581
163 A1R 0.416667 0.882353
164 ATP A A A 0.416058 0.770115
165 A 0.415254 0.8
166 AMP 0.415254 0.8
167 FYA 0.414815 0.813953
168 1ZZ 0.414815 0.842697
169 TXA 0.414815 0.816092
170 NB8 0.414815 0.808989
171 AHX 0.413534 0.829545
172 DLL 0.413534 0.793103
173 00A 0.413534 0.758242
174 PAX 0.412903 0.793478
175 OMR 0.409722 0.853933
176 25A 0.409091 0.802326
177 OOB 0.409091 0.793103
178 NPW 0.408163 0.822222
179 WAQ 0.407407 0.860465
180 A A 0.407407 0.781609
181 TAT 0.40625 0.816092
182 4AD 0.406015 0.827586
183 AMO 0.406015 0.837209
184 YAP 0.405797 0.806818
185 FA5 0.405797 0.816092
186 TXP 0.405405 0.829545
187 ABM 0.404959 0.781609
188 PRX 0.404762 0.825581
189 ME8 0.404412 0.842697
190 BIS 0.404412 0.818182
191 AFH 0.404255 0.78022
192 J7V 0.403846 0.778947
193 NAI 0.402778 0.777778
194 ODP 0.402685 0.78022
195 ADX 0.4 0.752688
196 SRA 0.4 0.784091
197 AU1 0.4 0.804598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1F7L; Ligand: COA; Similar sites found: 150
This union binding pocket(no: 1) in the query (biounit: 1f7l.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3S9K CIT 0.009081 0.48424 None
2 3K3G MMU 0.0007178 0.47457 None
3 1SS4 GSH 0.01599 0.45628 None
4 1UO5 PIH 0.01993 0.45016 None
5 2VQ5 LDP 0.01262 0.44517 None
6 1YOA FMN 0.02493 0.44449 None
7 1A8S PPI 0.001862 0.43956 None
8 4N69 SER 0.009737 0.43163 None
9 4F8L GAL 0.04796 0.42783 None
10 4NPT 017 0.004788 0.42498 None
11 1UFY MLI 0.01492 0.42283 None
12 2ZSC BTN 0.003381 0.42223 None
13 3R6K FUC GAL GLA 0.0224 0.41972 None
14 3NGU ADP 0.004118 0.41886 None
15 2ALG DAO 0.01465 0.41805 None
16 1Q3P GLU ALA GLN THR ARG LEU 0.00909 0.41777 None
17 3ZPG 5GP 0.04233 0.4171 None
18 1TUV VK3 0.04394 0.41623 None
19 2O66 FLC 0.01714 0.41491 None
20 1J2Z SOG 0.003814 0.41411 None
21 3KPE TM3 0.02349 0.41344 None
22 3UEC ALA ARG TPO LYS 0.03068 0.41295 None
23 4AF5 CIT 0.02442 0.41263 None
24 3I8T LBT 0.01928 0.40796 None
25 4JEJ 1GP 0.01016 0.40723 None
26 1LDM OXM 0.01433 0.40507 None
27 1UW1 ADP 0.03309 0.40172 None
28 4E28 9MZ 0.0006957 0.48579 1.65289
29 4E28 0MZ 0.001022 0.47095 1.65289
30 3QDW NDG 0.006346 0.44665 1.65289
31 3QDY CBS 0.007342 0.44355 1.65289
32 3QDT A2G GAL 0.01042 0.44249 1.65289
33 3QDY A2G GAL 0.01045 0.44243 1.65289
34 3QDW A2G 0.03971 0.4186 1.65289
35 4AP9 1PS 0.001826 0.41632 1.65289
36 4M7F BM3 0.01607 0.41148 1.65289
37 4NC7 I3C 0.03141 0.41244 2.0202
38 4DN8 BMA 0.0006191 0.48818 2.47934
39 4JCA CIT 0.008051 0.46371 2.47934
40 1Z6K OAA 0.001518 0.4432 2.47934
41 1NXJ GLV 0.00564 0.42669 2.47934
42 1NXJ TLA 0.002945 0.41836 2.47934
43 3LTW HLZ 0.02304 0.41384 2.47934
44 1O51 ADP 0.001614 0.40123 2.63158
45 1NU4 MLA 0.0225 0.43898 3.09278
46 3TKA CTN 0.001027 0.53227 3.30579
47 3WCS MAN NAG GAL 0.004186 0.42741 3.30579
48 2EB5 OXL 0.01993 0.41684 3.30579
49 3B9Z CO2 0.002712 0.45789 4.13223
50 1Y2W NAG 0.002748 0.45762 4.13223
51 2HVK TBA 0.01004 0.43099 4.13223
52 1CKN GTP 0.005591 0.42685 4.13223
53 1CKM GTP 0.008248 0.41958 4.13223
54 1AX2 NDG GAL 0.01328 0.41517 4.13223
55 1T3D CYS 0.02994 0.41348 4.13223
56 4COQ SAN 0.02546 0.41177 4.13223
57 4Q3F TLA 0.0113 0.42856 4.2735
58 1O9U ADZ 0.000966 0.50417 4.95868
59 3BHO B4P 0.0337 0.42918 4.95868
60 4W6Z ETF 0.04381 0.4163 4.95868
61 2Q3M MLA 0.04536 0.41548 4.95868
62 3BY8 MLT 0.03495 0.41014 4.95868
63 4LFL TG6 0.01121 0.40954 4.95868
64 2YD6 FLC 0.04352 0.40298 4.95868
65 1MZV AMP 0.01653 0.40247 4.95868
66 1HFA PIO 0.001888 0.48836 5.78512
67 3CBG FER 0.01221 0.44594 5.78512
68 3HZL 6PC 0.0131 0.44432 5.78512
69 3QO8 SSA 0.0009551 0.43912 5.78512
70 2OWZ CIT 0.007682 0.4365 5.78512
71 1A5Z OXM 0.02411 0.42387 5.78512
72 1V6A TRE 0.01158 0.42274 5.78512
73 1C3V PDC 0.01407 0.41885 5.78512
74 1X8X TYR 0.01627 0.40276 5.78512
75 4HA6 PXM 0.03306 0.40173 5.78512
76 2HEK GDP 0.01859 0.40033 5.78512
77 1H8P PC 0.03118 0.42424 6.42202
78 2WGC SIA GAL BGC 0.01699 0.45419 6.61157
79 1WHT BZS 0.00582 0.44221 6.61157
80 3NOJ PYR 0.004229 0.43995 6.61157
81 2ZO9 MLI 0.008616 0.4122 6.61157
82 4LKK SIA GAL 0.004586 0.40557 6.61157
83 2OHV NHL 0.02238 0.40087 6.61157
84 4LO6 SIA GAL 0.001184 0.48632 7.43802
85 3EYK EYK 0.0009592 0.4792 7.43802
86 2OFE NAG 0.001876 0.46544 7.43802
87 1H16 DTL 0.01391 0.44293 7.43802
88 1XE7 GUN 0.02818 0.4266 7.43802
89 1XX4 BAM 0.01263 0.41852 7.43802
90 2PP3 LGT 0.0004227 0.41447 7.43802
91 2OFD NGA 0.0226 0.41423 7.43802
92 1EDO NAP 0.002097 0.40581 7.43802
93 4CIB 7UZ 0.03185 0.40248 7.43802
94 4O8A 2OP 0.0136 0.44345 8.26446
95 1QO0 BMD 0.01315 0.42543 8.26446
96 4M5P MLA 0.04361 0.4229 8.26446
97 4EXO PYR 0.0264 0.42185 8.26446
98 2IZ1 ATR 0.02173 0.41506 8.26446
99 2YIV NBN 0.03525 0.40995 8.26446
100 3QV9 QV7 0.02533 0.40709 8.26446
101 3SCH TB6 0.03558 0.40481 8.26446
102 3EJ0 11X 0.00006389 0.52175 9.09091
103 3IB9 BTN 0.003977 0.4601 9.09091
104 2XDQ MGX 0.0147 0.44165 9.09091
105 2NZ2 ASP 0.005818 0.43109 9.09091
106 2YP9 SIA CMO 0.001538 0.42903 9.09091
107 3R51 MMA 0.04418 0.4161 9.09091
108 2VDJ HSE 0.04784 0.40851 9.09091
109 1UAY ADN 0.01023 0.40326 9.09091
110 1RZM PEP 0.02495 0.40295 9.09091
111 1HQL GLA MBG 0.009834 0.43732 9.91736
112 1TV5 N8E 0.0006773 0.4358 9.91736
113 3W8S GSH 0.01438 0.41842 9.91736
114 3WUD GLC GAL 0.03219 0.41741 9.91736
115 1TV5 ORO 0.00314 0.4173 9.91736
116 3VOZ 04A 0.004288 0.41028 9.91736
117 2FGQ MLT 0.02777 0.40996 9.91736
118 3IHB TRS 0.004027 0.48052 11.5702
119 2ZWS PLM 0.006824 0.47713 11.5702
120 1H2M OGA 0.01951 0.41728 11.5702
121 2XUM OGA 0.0215 0.41528 11.5702
122 2NCD ADP 0.02261 0.40937 11.5702
123 2W8Q SIN 0.03762 0.40855 11.5702
124 3IHB GLU 0.04172 0.40631 11.5702
125 2JC9 ADN 0.0262 0.402 11.5702
126 1I1Q TRP 0.02065 0.40238 12.3967
127 1Z44 NPO 0.01302 0.46089 14.876
128 1Z42 HBA 0.01467 0.459 14.876
129 1G8S MET 0.01747 0.41956 14.876
130 1DUC DUD 0.001313 0.4195 14.876
131 4MOB ADP 0.003395 0.41602 14.876
132 2XI7 XI7 0.00383 0.49162 15.7025
133 1WRA PC 0.01919 0.42303 15.7025
134 4KCT FDP 0.009762 0.40794 15.7025
135 3L24 GOA 0.007313 0.45773 17.3554
136 1JAC AMG 0.02971 0.43225 17.3554
137 1LTH OXM 0.007206 0.41757 17.3554
138 3NNF AKG 0.02195 0.41484 17.3554
139 2P69 PLP 0.006647 0.43379 19.0083
140 5DSC GLY 5CT GLY SER GLY 0.04944 0.40022 19.8347
141 1WTC ACP 0.01455 0.42895 20.6612
142 4RJK PYR 0.003109 0.49685 21.4876
143 3E5P PPI 0.003564 0.51601 22.314
144 1DXY COI 0.00452 0.46879 22.314
145 4QVH FLC 0.01792 0.45526 23.1405
146 1KC7 PPR 0.03179 0.41219 23.1405
147 1JN2 SFP 0.03003 0.44796 23.9669
148 1B74 DGN 0.00471 0.46005 24.7934
149 1QR0 COA 0.004321 0.43325 33.8843
150 3NFD COA 0.007496 0.42608 38.843
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