Receptor
PDB id Resolution Class Description Source Keywords
3HQJ 1.95 Å EC: 2.7.8.7 STRUCTURE-FUNCTION ANALYSIS OF MYCOBACTERIUM TUBERCULOSIS ACYL CARRIER PROTEIN SYNTHASE (ACPS). MYCOBACTERIUM TUBERCULOSIS AN/FOLD STRUCTURAL GENOMICS ISRAEL STRUCTURAL PROTEOMICS CENTER ISPC CYTOPLASM FATTY ACID BIOSYNTHESIS LIPID SYNTHESIS MAGNESIUM METAL-BINDING TRANSFERASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF THE ACYL CARRIER PROTEIN SYNTHASE (ACPS) FROM MYCOBACTERIUM TUBERCULOSIS. J.MOL.BIOL. V. 393 937 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:150;
Valid;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
MG A:131;
A:134;
A:145;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HQJ 1.95 Å EC: 2.7.8.7 STRUCTURE-FUNCTION ANALYSIS OF MYCOBACTERIUM TUBERCULOSIS ACYL CARRIER PROTEIN SYNTHASE (ACPS). MYCOBACTERIUM TUBERCULOSIS AN/FOLD STRUCTURAL GENOMICS ISRAEL STRUCTURAL PROTEOMICS CENTER ISPC CYTOPLASM FATTY ACID BIOSYNTHESIS LIPID SYNTHESIS MAGNESIUM METAL-BINDING TRANSFERASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF THE ACYL CARRIER PROTEIN SYNTHASE (ACPS) FROM MYCOBACTERIUM TUBERCULOSIS. J.MOL.BIOL. V. 393 937 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3HQJ - 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 3HQJ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3HQJ - 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 : 3HQJ; Ligand: COA; Similar sites found: 119
This union binding pocket(no: 1) in the query (biounit: 3hqj.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FGQ MLT 0.0005677 0.46693 None
2 4Q3F TLA 0.000895 0.45816 None
3 1NU4 MLA 0.006489 0.44888 None
4 1HQL GLA MBG 0.002376 0.44629 None
5 3CL5 SIO 0.003206 0.44029 None
6 3KPE TM3 0.002429 0.43893 None
7 1PTR PRB 0.003982 0.43596 None
8 2BZ1 TAU 0.0176 0.43454 None
9 1JAC AMG 0.01516 0.42955 None
10 2Q37 3AL 0.002914 0.42918 None
11 3NOJ PYR 0.003139 0.42487 None
12 1H8G CHT 0.03136 0.42064 None
13 3H86 AP5 0.003939 0.42038 None
14 4DN8 BMA 0.007004 0.4185 None
15 3UEC ALA ARG TPO LYS 0.01177 0.41423 None
16 3I8T LBT 0.005711 0.41129 None
17 1YOA FMN 0.04652 0.41108 None
18 1H2M OGA 0.0119 0.40824 None
19 1SAZ ACP 0.02264 0.40755 None
20 1JOT GAL A2G 0.004101 0.40721 None
21 2ALG DAO 0.01149 0.40361 None
22 3O03 GCO 0.03986 0.40079 None
23 4NTX AMR 0.004062 0.42015 1.53846
24 4N02 FNR 0.004366 0.42329 2.30769
25 3JQM GTP 0.0022 0.4229 2.30769
26 4HGP KDO 0.006325 0.4022 2.30769
27 4AF5 CIT 0.01785 0.40039 2.30769
28 3F81 STT 0.009679 0.43178 3.07692
29 3QDW A2G 0.01192 0.42725 3.07692
30 2OFE NAG 0.004667 0.42634 3.07692
31 3QDV A2G 0.02285 0.41303 3.07692
32 1KC7 PPR 0.01437 0.41021 3.07692
33 3I7S PYR 0.01987 0.40958 3.07692
34 1QRD DQN 0.02248 0.40698 3.07692
35 3QDV NDG 0.02254 0.40693 3.07692
36 4KGM ATP 0.003672 0.40446 3.07692
37 3QDW NDG 0.02048 0.40308 3.07692
38 2OFD NGA 0.01809 0.40013 3.07692
39 9LDT OXM 0.01835 0.42519 3.84615
40 9LDB OXM 0.01874 0.42471 3.84615
41 1NXJ GLV 0.002068 0.42397 3.84615
42 1Y2W NAG 0.006377 0.42031 3.84615
43 2Q8H TF4 0.01897 0.41711 3.84615
44 1NXJ TLA 0.001752 0.40526 3.84615
45 1O9U ADZ 0.0341 0.40423 3.84615
46 3FPZ AHZ 0.03328 0.40165 3.84615
47 1UFY MLI 0.005568 0.42293 4.09836
48 1JA9 NDP 0.005626 0.42871 4.61538
49 4OK9 HIS 0.0005559 0.41587 4.61538
50 2P69 PLP 0.007036 0.41276 4.61538
51 1RZM PEP 0.007545 0.40627 4.61538
52 1JA9 PYQ 0.003151 0.40563 4.61538
53 4M7F BM3 0.00792 0.4054 4.61538
54 2JFV FLC 0.01445 0.40448 4.61538
55 3R6K FUC GAL GLA 0.02237 0.40129 4.61538
56 3S9K CIT 0.001829 0.51536 5.08475
57 4LO6 SIA GAL 0.0001711 0.50361 5.38462
58 2OWZ CIT 0.002606 0.43757 5.38462
59 2Q3M MLA 0.02013 0.41581 5.38462
60 2ZO9 MLI 0.002453 0.41343 5.38462
61 1A5Z OXM 0.02229 0.40717 5.38462
62 3ZPG 5GP 0.04109 0.40011 5.38462
63 4G1V FAD 0.002974 0.4515 6.15385
64 2C43 COA 0.004518 0.44398 6.15385
65 2XDQ MGX 0.01164 0.42776 6.15385
66 4OYA 1VE 0.03952 0.40554 6.15385
67 1Q11 TYE 0.008808 0.40348 6.15385
68 1Z45 GAL 0.009886 0.4014 6.15385
69 1LTH FBP 0.01058 0.40018 6.15385
70 3BY8 MLT 0.002734 0.44348 6.92308
71 1HFA PIO 0.03418 0.44121 6.92308
72 2XI7 XI7 0.01787 0.43418 6.92308
73 2W8Q SIN 0.009258 0.41905 6.92308
74 1XX4 BAM 0.005499 0.41461 6.92308
75 1G8S MET 0.01597 0.40255 6.92308
76 2YD6 FLC 0.001319 0.50821 7.69231
77 3IB9 BTN 0.001046 0.46673 7.69231
78 2VMD MBG 0.005167 0.44543 7.69231
79 2XBP ATP 0.004207 0.41929 7.9646
80 3EJ0 11X 0.000131 0.48289 8.16327
81 1FWE HAE 0.0007896 0.44071 8.46154
82 3UBW 6SP 0.01423 0.42351 8.46154
83 1V7R CIT 0.03792 0.40852 8.46154
84 4PPU TYR 0.007848 0.40556 8.46154
85 1JN2 SFP 0.03471 0.42498 9.23077
86 3PMA SCR 0.004487 0.41563 9.23077
87 1SS4 GSH 0.00164 0.49318 10
88 3K3G MMU 0.0001933 0.47579 10
89 3ZGE ASP 0.01911 0.41039 10
90 3E6J DR2 0.03387 0.40766 10
91 2Q09 DI6 0.00639 0.40433 10
92 1B74 DGN 0.02754 0.40271 10
93 1Y7P RIP 0.01091 0.42213 10.7692
94 3QV9 QV7 0.009128 0.4079 10.7692
95 3IHB TRS 0.00168 0.52565 11.5385
96 4WBD CIT 0.02916 0.40151 11.5385
97 1V5F FAD 0.01801 0.43212 13.8462
98 1V5F TPP 0.01801 0.43212 13.8462
99 1QO0 BMD 0.009341 0.41293 13.8462
100 2ZWS PLM 0.005472 0.46246 14.6154
101 3CBG FER 0.00389 0.4516 14.6154
102 3CBG 4FE 0.02393 0.41912 14.6154
103 1WHT BZS 0.01091 0.40994 14.6154
104 3VHZ L2P GLC MAN SGA 0.002624 0.44103 16.1538
105 3VHZ SOG 0.002551 0.43844 16.1538
106 2VKL MLT 0.03035 0.41365 16.6667
107 4RJK PYR 0.02403 0.42706 16.9231
108 1Z42 HBA 0.03621 0.4127 16.9231
109 2X2T GAL NGA 0.02871 0.40802 16.9231
110 4TSK NDP 0.01511 0.40516 19.2308
111 4QVH COA 0.00004202 0.4002 19.2308
112 3UDG TMP 0.01083 0.42934 20.7692
113 1T0S BML 0.02098 0.40843 20.7692
114 4W6Z ETF 0.0009715 0.48168 21.5385
115 3GD8 BOG 0.001426 0.4645 23.0769
116 3TKA CTN 0.01295 0.43662 25.3846
117 2PYU IMP 0.0119 0.40295 25.3846
118 4N69 SER 0.01013 0.41137 26.9231
119 4F8L GAL 0.03352 0.41903 29.2308
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