Receptor
PDB id Resolution Class Description Source Keywords
2JBZ 1.62 Å EC: 2.7.8.7 CRYSTAL STRUCTURE OF THE STREPTOMYCES COELICOLOR HOLO- [ACYL-CARRIER-PROTEIN] SYNTHASE (ACPS) IN COMPLEX WITH C OENZYME A AT 1.6 A STREPTOMYCES COELICOLOR ACP MAGNESIUM COENZYME A TRANSFERASE POLIKETIDES METAL- BINDING LIPID SYNTHESIS PHOSPHOPANTETHEINE ARM FATTY ACID BIOSYNTHESIS ACYL CARRIER PROTEIN SYNTHASE
Ref.: ANALYSIS OF STREPTOMYCES COELICOLOR PHOSPHOPANTETHE TRANSFERASE, ACPS, REVEALS THE BASIS FOR RELAXED SU SPECIFICITY. BIOCHEMISTRY V. 50 5704 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:1126;
Valid;
none;
Kd = 0.38 uM
767.534 C21 H36 N7 O16 P3 S CC(C)...
K A:1125;
Part of Protein;
none;
submit data
39.098 K [K+]
MG A:1124;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JBZ 1.62 Å EC: 2.7.8.7 CRYSTAL STRUCTURE OF THE STREPTOMYCES COELICOLOR HOLO- [ACYL-CARRIER-PROTEIN] SYNTHASE (ACPS) IN COMPLEX WITH C OENZYME A AT 1.6 A STREPTOMYCES COELICOLOR ACP MAGNESIUM COENZYME A TRANSFERASE POLIKETIDES METAL- BINDING LIPID SYNTHESIS PHOSPHOPANTETHEINE ARM FATTY ACID BIOSYNTHESIS ACYL CARRIER PROTEIN SYNTHASE
Ref.: ANALYSIS OF STREPTOMYCES COELICOLOR PHOSPHOPANTETHE TRANSFERASE, ACPS, REVEALS THE BASIS FOR RELAXED SU SPECIFICITY. BIOCHEMISTRY V. 50 5704 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2WDS Kd = 0.45 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2WDO Kd = 2.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 2JBZ Kd = 0.38 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2WDY Kd = 0.85 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2WDS Kd = 0.45 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2WDO Kd = 2.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 2JBZ Kd = 0.38 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2WDY Kd = 0.85 uM 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 : 2JBZ; Ligand: COA; Similar sites found: 186
This union binding pocket(no: 1) in the query (biounit: 2jbz.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NOJ PYR 0.0003646 0.50196 None
2 1H8G CHT 0.004341 0.50081 None
3 1C1L GAL BGC 0.002745 0.47714 None
4 3S9K CIT 0.02095 0.46653 None
5 3KPE TM3 0.00391 0.46279 None
6 4NC7 I3C 0.005281 0.46274 None
7 3SJ0 DXC 0.007428 0.45522 None
8 1NU4 MLA 0.02118 0.45158 None
9 4G28 0W8 0.003098 0.45044 None
10 4EXO PYR 0.01282 0.44942 None
11 1ULE GLA GAL NAG 0.01318 0.44879 None
12 2OHV NHL 0.003416 0.44855 None
13 4MOB ADP 0.001184 0.44662 None
14 1Y75 NAG 0.004403 0.44362 None
15 2OFE NAG 0.01119 0.44039 None
16 2BOI MFU 0.01539 0.4237 None
17 2QLX RM4 0.03619 0.42011 None
18 2O66 FLC 0.04324 0.4069 None
19 3UST FAD 0.01945 0.40006 None
20 4DN8 BMA 0.001517 0.48292 1.3986
21 3EJ0 11X 0.003497 0.45615 1.3986
22 1FBL HTA 0.007616 0.42847 1.3986
23 2RCN GDP 0.01926 0.4109 1.95531
24 1XX4 BAM 0.00004455 0.54452 2.0979
25 4LO6 SIA GAL 0.001788 0.49039 2.0979
26 1NXJ GLV 0.00391 0.44592 2.0979
27 1NXJ TLA 0.003307 0.42898 2.0979
28 4LHM AZZ 0.04132 0.40786 2.0979
29 3P7I P7I 0.03834 0.40526 2.0979
30 4K30 NLG 0.04851 0.40047 2.0979
31 1V6A TRE 0.03422 0.41181 2.71084
32 2JFV FLC 0.0009233 0.49347 2.7972
33 1O9U ADZ 0.009487 0.46349 2.7972
34 1Y9Q MED 0.005732 0.45464 2.7972
35 4RJK PYR 0.04216 0.44174 2.7972
36 2VDJ HSE 0.03152 0.42872 2.7972
37 2FR6 URI 0.01121 0.40303 2.7972
38 1J2Z SOG 0.01754 0.40023 2.7972
39 1H16 PYR 0.005047 0.47074 3.4965
40 4AF5 CIT 0.00657 0.45173 3.4965
41 1Y2W NAG 0.01261 0.43783 3.4965
42 3R51 MMA 0.03428 0.43281 3.4965
43 3BY8 MLT 0.02476 0.42858 3.4965
44 1A59 CIT 0.02538 0.42803 3.4965
45 2Q1A 2KT 0.02653 0.42188 3.4965
46 2Y7P SAL 0.03384 0.4078 3.4965
47 1EJE FMN 0.00906 0.40656 3.4965
48 4NTX AMR 0.04576 0.40365 3.4965
49 1WDA BAG 0.03964 0.40073 3.4965
50 2Y6P CTP 0.03327 0.40047 3.4965
51 3U1T MLI 0.008448 0.45239 4.1958
52 2NVK NAP 0.01521 0.42393 4.1958
53 2F2U M77 0.01102 0.42148 4.1958
54 3R6K FUC GAL GLA 0.04392 0.41578 4.1958
55 2YP9 SIA CMO 0.00773 0.41437 4.1958
56 1ML4 PAL 0.003722 0.40657 4.1958
57 2Q37 3AL 0.04739 0.40498 4.1958
58 1K6M AGS 0.005995 0.40381 4.1958
59 2YLD CMO 0.01417 0.43533 4.72441
60 3QV9 QV7 0.02778 0.41617 4.80962
61 1BTN I3P 0.001463 0.53273 4.8951
62 3L24 GOA 0.008211 0.46692 4.8951
63 2BO4 FLC 0.007882 0.45391 4.8951
64 4IU0 ABH 0.0003361 0.44827 4.8951
65 3L6R MLI 0.03904 0.41842 4.8951
66 3KJQ B94 0.01087 0.41768 4.8951
67 1UF5 CDT 0.02075 0.40948 4.8951
68 1YHM AHD 0.03973 0.40868 4.8951
69 1VE3 SAM 0.009253 0.40621 4.8951
70 4OYA 1VE 0.0008796 0.40507 4.8951
71 1AUA BOG 0.04757 0.40087 4.8951
72 1ZJ6 G3D 0.02196 0.4047 5.34759
73 3K3G MMU 0.0003213 0.50452 5.59441
74 1SS4 GSH 0.007553 0.49206 5.59441
75 1A5Z OXM 0.007194 0.46264 5.59441
76 4M51 BEZ 0.007855 0.46063 5.59441
77 1SS4 CIT 0.03697 0.45997 5.59441
78 1A8S PPI 0.001371 0.4582 5.59441
79 2GWD GLU 0.004001 0.44548 5.59441
80 3I0O SMI 0.0118 0.43394 5.59441
81 1TV5 ORO 0.002864 0.43145 5.59441
82 1TV5 A26 0.001377 0.42652 5.59441
83 3BRE C2E 0.03329 0.41699 5.59441
84 1TV5 N8E 0.01144 0.4027 5.59441
85 3CQ5 PMP 0.03618 0.40253 5.59441
86 1E5F PLP 0.01818 0.40124 5.59441
87 3LTW HLZ 0.006054 0.45348 6.07143
88 4M7F BM3 0.002973 0.45661 6.29371
89 2J5S KTA 0.001421 0.43725 6.29371
90 1G8S MET 0.03247 0.41753 6.29371
91 3I8T LBT 0.02665 0.41264 6.29371
92 4IHQ ADP 0.03005 0.40619 6.29371
93 4QDF 30Q 0.002165 0.4057 6.29371
94 3EE4 MYR 0.008149 0.40201 6.29371
95 3LEO GSH 0.002111 0.40191 6.29371
96 1Q3P GLU ALA GLN THR ARG LEU 0.005089 0.42347 6.42202
97 2IYG FMN 0.01918 0.40721 6.45161
98 1RYI GOA 0.001622 0.53141 6.99301
99 3QDY A2G GAL 0.01009 0.4549 6.99301
100 3QDT A2G GAL 0.01016 0.45474 6.99301
101 3PMD 11A 0.003457 0.44337 6.99301
102 3SHR CMP 0.004861 0.43694 6.99301
103 3QDY CBS 0.02327 0.42996 6.99301
104 1QZZ SAM 0.004545 0.42946 6.99301
105 1GJW GLC 0.03156 0.42317 6.99301
106 1A27 EST 0.01034 0.41111 6.99301
107 1EYQ NAR 0.03058 0.40584 6.99301
108 2A2X NA9 0.01251 0.4012 6.99301
109 2QV7 ADP 0.01944 0.40006 6.99301
110 2HVK TBA 0.04396 0.41096 7.25806
111 2ZO9 MLI 0.00168 0.45442 7.69231
112 4U9W COA 0.005203 0.41934 7.69231
113 4HZO COA 0.02165 0.41683 7.69231
114 2BH9 NAP 0.00853 0.41447 7.69231
115 1GU3 BGC BGC BGC BGC BGC 0.02659 0.41268 7.69231
116 1SQ5 ADP 0.01815 0.40823 7.69231
117 2CE7 ADP 0.01611 0.40679 7.69231
118 4IEN GDP 0.001504 0.4065 7.69231
119 4IEN COA 0.0009064 0.40109 7.69231
120 2PVQ GSH 0.01524 0.40104 7.69231
121 2NZ2 ASP 0.002514 0.45996 8.39161
122 4C2G ALA ALA ALA ALA 0.01124 0.42541 8.39161
123 3GM5 CIT 0.02405 0.42399 8.39161
124 1K27 MTM 0.0005274 0.41189 8.39161
125 3K9W ADE 0.0008055 0.40454 8.39161
126 3K9W 4PS 0.0008055 0.40454 8.39161
127 1UNB AKG 0.00009415 0.40432 8.39161
128 2P8O BVA 0.01179 0.40542 8.39695
129 4M5P MLA 0.004764 0.48854 9.09091
130 1QH9 LAC 0.001762 0.47973 9.09091
131 1GPJ CIT 0.001885 0.4783 9.09091
132 4B9E FAH 0.003007 0.47514 9.09091
133 3MAG 3MA 0.00912 0.47249 9.09091
134 4O8A 2OP 0.0192 0.44669 9.09091
135 4KCT PYR 0.01241 0.42348 9.09091
136 1WKL ADP 0.01014 0.40469 9.09091
137 3RF4 FUN 0.008561 0.43546 9.48276
138 2IZ1 ATR 0.04385 0.41102 9.79021
139 2EB5 OXL 0.01304 0.43711 10.4895
140 4J7H TRH 0.003488 0.41883 10.4895
141 3DGB MUC 0.0201 0.40634 10.4895
142 1F3L SAH 0.006095 0.40355 10.4895
143 1W7J ADP BEF 0.01616 0.40004 10.4895
144 1OGD RIP 0.04272 0.40306 10.687
145 3VCA PRO 0.000105 0.52716 11.1888
146 2ZWS PLM 0.009642 0.48018 11.1888
147 3F81 STT 0.01152 0.45887 11.1888
148 4PB2 5UD 0.001766 0.43366 11.1888
149 2IMP NAI 0.00004088 0.43003 11.1888
150 4LKK SIA GAL 0.002744 0.42637 11.1888
151 2JBH 5GP 0.01938 0.41479 11.1888
152 1QD0 RR6 0.01063 0.4181 11.7188
153 4N7C AEF 0.0008142 0.50386 11.8881
154 1DXY COI 0.005102 0.47821 11.8881
155 3VOZ 04A 0.005743 0.41766 11.8881
156 2OWZ CIT 0.03833 0.41394 11.8881
157 3D3H M4O 0.01518 0.40439 12.5874
158 2JC9 ADN 0.0301 0.41017 13.2867
159 2ZX7 ZX7 0.0009897 0.40793 13.2867
160 2X1L MET 0.0389 0.4027 13.2867
161 2Q8H TF4 0.02067 0.44493 13.986
162 3O2K QRP 0.01188 0.42006 14.6853
163 2YDW WSH 0.01278 0.41868 14.6853
164 4OZJ ADP 0.001276 0.40873 14.6853
165 2YIV YIV 0.0196 0.43967 15.3846
166 1F5F DHT 0.006712 0.41501 15.3846
167 2Z9V PXM 0.03083 0.40969 15.3846
168 1Y7P RIP 0.02527 0.42292 16.0839
169 2GN2 C5P 0.00861 0.41077 16.0839
170 1QO0 BMD 0.04493 0.41049 16.7832
171 1CBF SAH 0.01914 0.40033 16.7832
172 2FYU FDN 0.008566 0.4075 17.2727
173 4COQ SAN 0.005217 0.45665 17.4825
174 1X92 M7P 0.01178 0.4162 17.4825
175 3MMR ABH 0.00353 0.40299 17.4825
176 3VTF UPG 0.00902 0.40345 18.8811
177 4Q3S X7A 0.001783 0.41285 19.5804
178 3V1V GST 0.009332 0.4094 20.2797
179 3FS8 ACO 0.000634 0.40224 20.979
180 2QF7 COA 0.01725 0.40557 21.6783
181 3TKA CTN 0.00305 0.51075 23.7762
182 2XDQ MGX 0.04069 0.42867 24.4755
183 3W54 RNB 0.0009838 0.45678 25.8741
184 4IMG NGF 0.01024 0.4014 25.8741
185 3NFD COA 0.001871 0.4692 28.6713
186 4F4S EFO 0.00534 0.44491 34.2105
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