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Receptor
PDB id Resolution Class Description Source Keywords
4HZO 1.76 Å EC: 2.-.-.- THE STRUCTURE OF THE BIFUNCTIONAL ACETYLTRANSFERASE/DECARBOX FROM THE LEINAMYCIN BIOSYNTHETIC PATHWAY REVEALING NOVEL ACA DOUBLE HOT DOG FOLD STREPTOMYCES ATROOLIVACEUS STRUCTURAL GENOMICS PROTEIN STRUCTURE INITIATIVE ENZYME DIFOR NATURAL PRODUCT BIOSYNTHESIS NATPRO PSI-BIOLOGY DOUBDOG FOLD ACYL CARRIER PROTEIN - LNML TRANSFERASELYASE
Ref.: STRUCTURE OF THE BIFUNCTIONAL ACYLTRANSFERASE/DECAR LNMK FROM THE LEINAMYCIN BIOSYNTHETIC PATHWAY REVEA NOVEL ACTIVITY FOR A DOUBLE-HOT-DOG FOLD. BIOCHEMISTRY V. 52 902 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:401;
Invalid;
none;
submit data
35.453 Cl [Cl-]
COA A:402;
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
4HZO 1.76 Å EC: 2.-.-.- THE STRUCTURE OF THE BIFUNCTIONAL ACETYLTRANSFERASE/DECARBOX FROM THE LEINAMYCIN BIOSYNTHETIC PATHWAY REVEALING NOVEL ACA DOUBLE HOT DOG FOLD STREPTOMYCES ATROOLIVACEUS STRUCTURAL GENOMICS PROTEIN STRUCTURE INITIATIVE ENZYME DIFOR NATURAL PRODUCT BIOSYNTHESIS NATPRO PSI-BIOLOGY DOUBDOG FOLD ACYL CARRIER PROTEIN - LNML TRANSFERASELYASE
Ref.: STRUCTURE OF THE BIFUNCTIONAL ACYLTRANSFERASE/DECAR LNMK FROM THE LEINAMYCIN BIOSYNTHETIC PATHWAY REVEA NOVEL ACTIVITY FOR A DOUBLE-HOT-DOG FOLD. BIOCHEMISTRY V. 52 902 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 4HZP - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 4HZO - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 4HZP - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 4HZO - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 4HZP - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 4HZO - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA; Similar ligands found: 211
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 AMX 0.871795 0.988235
7 30N 0.871795 0.913979
8 CAO 0.871795 0.965909
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 ACO 0.857143 0.965909
12 FCX 0.857143 0.94382
13 FAM 0.857143 0.954545
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 SOP 0.836066 0.977012
18 MCD 0.836066 0.954545
19 OXK 0.836066 0.977012
20 CA6 0.836066 0.885417
21 COK 0.836066 0.977012
22 CO6 0.829268 0.977012
23 NMX 0.829268 0.903226
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
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 A1S 0.816 0.977012
31 3HC 0.816 0.988372
32 IVC 0.816 0.988372
33 1HE 0.816 0.955056
34 MLC 0.816 0.977012
35 BCO 0.816 0.977012
36 COD 0.810345 0.988235
37 COO 0.809524 0.977012
38 MCA 0.809524 0.965909
39 CAA 0.809524 0.988372
40 YE1 0.809524 0.965517
41 MC4 0.80315 0.923913
42 SCA 0.80315 0.977012
43 CA8 0.796875 0.885417
44 COF 0.796875 0.955056
45 BYC 0.796875 0.977012
46 COW 0.796875 0.965909
47 3CP 0.796875 0.977012
48 IRC 0.796875 0.988372
49 1GZ 0.796875 0.965909
50 HGG 0.796875 0.977012
51 2KQ 0.796875 0.955056
52 BCA 0.790698 0.965909
53 4CA 0.790698 0.965909
54 FAQ 0.790698 0.977012
55 HXC 0.784615 0.955056
56 GRA 0.784615 0.977012
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 2NE 0.772727 0.955056
60 1CZ 0.772727 0.965909
61 CO8 0.772727 0.955056
62 S0N 0.772727 0.954545
63 CIC 0.772727 0.977012
64 DCC 0.766917 0.955056
65 UCC 0.766917 0.955056
66 0FQ 0.766917 0.977012
67 MYA 0.766917 0.955056
68 ST9 0.766917 0.955056
69 4CO 0.766917 0.965909
70 5F9 0.766917 0.955056
71 MFK 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 WCA 0.755556 0.955056
75 CS8 0.755556 0.944444
76 UOQ 0.75 0.955056
77 NHW 0.75 0.955056
78 NHM 0.75 0.955056
79 4KX 0.75 0.944444
80 HDC 0.75 0.955056
81 MRR 0.744526 0.955056
82 MRS 0.744526 0.955056
83 HFQ 0.744526 0.955056
84 YNC 0.73913 0.965909
85 DAK 0.73913 0.944444
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 F8G 0.715278 0.913979
89 1HA 0.713287 0.955056
90 01K 0.708333 0.977012
91 COT 0.703448 0.977012
92 CCQ 0.695652 0.934066
93 CA3 0.693878 0.977012
94 7L1 0.692308 0.965909
95 CA5 0.671053 0.934066
96 UCA 0.666667 0.955056
97 93P 0.666667 0.965909
98 CO7 0.664234 0.977012
99 93M 0.64557 0.965909
100 OXT 0.634146 0.913979
101 5TW 0.607143 0.913979
102 4BN 0.607143 0.913979
103 PAP 0.603604 0.811765
104 JBT 0.598837 0.894737
105 BSJ 0.592814 0.944444
106 HMG 0.581081 0.943182
107 COA PLM 0.573333 0.922222
108 PLM COA 0.573333 0.922222
109 A3P 0.54955 0.8
110 PPS 0.547009 0.752688
111 ASP ASP ASP ILE CMC NH2 0.536585 0.932584
112 0WD 0.521739 0.788889
113 SFC 0.490683 0.955056
114 RFC 0.490683 0.955056
115 191 0.490196 0.865979
116 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
117 3AM 0.482143 0.788235
118 PTJ 0.48062 0.872093
119 4PS 0.477477 0.682353
120 A22 0.468254 0.813953
121 A2D 0.465517 0.802326
122 PUA 0.462585 0.820225
123 PAJ 0.460938 0.883721
124 ATR 0.459016 0.8
125 SAP 0.459016 0.806818
126 AGS 0.459016 0.806818
127 3OD 0.458015 0.825581
128 ADP 0.453782 0.823529
129 A2R 0.448819 0.813953
130 BA3 0.445378 0.802326
131 OAD 0.442748 0.825581
132 NA7 0.442748 0.858824
133 ATP 0.442623 0.823529
134 HEJ 0.442623 0.823529
135 AP5 0.441667 0.802326
136 B4P 0.441667 0.802326
137 AR6 0.439024 0.802326
138 APR 0.439024 0.802326
139 2A5 0.439024 0.847059
140 5FA 0.439024 0.823529
141 AQP 0.439024 0.823529
142 AN2 0.438017 0.813953
143 AT4 0.438017 0.816092
144 48N 0.435714 0.808989
145 M33 0.434426 0.813953
146 9X8 0.431818 0.806818
147 SRP 0.429688 0.837209
148 ANP 0.428571 0.804598
149 ADQ 0.427481 0.804598
150 YLB 0.426573 0.908046
151 YLP 0.425532 0.886364
152 5AL 0.425197 0.813953
153 7D3 0.425 0.793103
154 AD9 0.424 0.804598
155 APU 0.423611 0.786517
156 7D4 0.422764 0.793103
157 CA0 0.422764 0.804598
158 25L 0.422222 0.813953
159 ATF 0.421875 0.795455
160 F2R 0.421769 0.865169
161 NJP 0.421769 0.806818
162 A2P 0.421488 0.788235
163 A A A 0.421053 0.813953
164 8QN 0.419847 0.813953
165 PNS 0.419643 0.682353
166 ACP 0.419355 0.825581
167 NDP 0.417808 0.788889
168 ACQ 0.417323 0.825581
169 A1R 0.416667 0.882353
170 ATP A A A 0.416058 0.770115
171 A 0.415254 0.8
172 AMP 0.415254 0.8
173 1ZZ 0.414815 0.842697
174 NB8 0.414815 0.808989
175 TXA 0.414815 0.816092
176 FYA 0.414815 0.813953
177 DLL 0.413534 0.793103
178 00A 0.413534 0.758242
179 AHX 0.413534 0.829545
180 PAX 0.412903 0.793478
181 DQV 0.411348 0.813953
182 OMR 0.409722 0.853933
183 9ZD 0.409091 0.818182
184 25A 0.409091 0.802326
185 OOB 0.409091 0.793103
186 9ZA 0.409091 0.818182
187 NPW 0.408163 0.822222
188 6YZ 0.407692 0.825581
189 A A 0.407407 0.781609
190 WAQ 0.407407 0.860465
191 TAT 0.40625 0.816092
192 T99 0.40625 0.816092
193 AMO 0.406015 0.837209
194 4AD 0.406015 0.827586
195 A3R 0.406015 0.882353
196 FA5 0.405797 0.816092
197 YAP 0.405797 0.806818
198 B5Y 0.405797 0.786517
199 TXP 0.405405 0.829545
200 ABM 0.404959 0.781609
201 PRX 0.404762 0.825581
202 ME8 0.404412 0.842697
203 BIS 0.404412 0.818182
204 AFH 0.404255 0.78022
205 J7V 0.403846 0.778947
206 NAI 0.402778 0.777778
207 ODP 0.402685 0.78022
208 DAL AMP 0.401515 0.793103
209 AU1 0.4 0.804598
210 ADX 0.4 0.752688
211 SRA 0.4 0.784091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HZO; Ligand: COA; Similar sites found with APoc: 86
This union binding pocket(no: 1) in the query (biounit: 4hzo.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 6ASZ GLN THR ALA ARG M3L SER None
2 6F9Q NAD 1.47059
3 4MOB COA 1.88679
4 4Q4K FMN 1.88679
5 4IJP 1EH 1.88679
6 6FYZ EBE 1.88679
7 2V1O COA 1.98676
8 4GN8 ASO 2.00669
9 3ZV6 NAD 2.13523
10 3ZV6 4HB 2.13523
11 4GAH 0ET 2.39234
12 3AY6 NAI 2.60223
13 4MZQ 1VU 2.77778
14 5UAO FAD 2.83019
15 1ATL 0QI 2.9703
16 6CZ3 FLJ 3.0303
17 4LO2 GAL BGC 3.04054
18 4IEN COA 3.06748
19 4O0L NDP 3.63636
20 2OYS FMN 3.71901
21 4AG8 AXI 3.79747
22 6GIN IR2 3.98671
23 4NBU NAI 4
24 1PTR PRB 4
25 3ITJ FAD 4.08805
26 3LXK MI1 4.08805
27 2FN1 PYR 4.08805
28 2OO0 PLP 4.08805
29 1VPM COA 4.14201
30 2AE2 NAP 4.23077
31 2AE2 PTO 4.23077
32 1Z6Z NAP 4.25532
33 5ETR APC 4.34783
34 5ETR 5RW 4.34783
35 4K4D HFQ 4.37956
36 3BJK CIT 4.57516
37 6CI9 NAP 4.6332
38 1PN4 HDC 4.64286
39 3NBC LAT 4.72973
40 1I1N SAH 4.86726
41 3FXU TSU 4.91803
42 2X2M X2M 5.03145
43 4K49 HFQ 5.14706
44 5NJI 8Z2 5.2795
45 5UIU 8CG 5.34591
46 5T8U LPA 5.34591
47 3ZQ6 ADP ALF 5.55556
48 2HK5 1BM 5.55556
49 3CTL S6P 5.62771
50 3UKR CKH 5.66038
51 3ZS9 ADP ALF 5.66038
52 2WOJ ADP ALF 5.66038
53 3KV8 FAH 5.7554
54 1UNH IXM 5.82192
55 4M52 M52 5.97484
56 4XDA ADP 6.14887
57 6C7Y ADP 6.29371
58 2E5A LAQ 6.60377
59 1R6W 164 6.60377
60 3AB1 FAD 6.60377
61 5N9X THR 6.91824
62 1VLH PNS 6.93642
63 1I7Q PYR 7.2327
64 4XUC SAM 7.33945
65 4XUC 43G 7.33945
66 2PHN GDP 7.48031
67 4FN4 NAD 7.48031
68 2BJU IH4 7.54717
69 4M20 COA 7.87402
70 1WN3 HXC 8.08823
71 3KIF GDL 8.49057
72 4CL6 7SB 8.77193
73 3GPO APR 8.92857
74 4IZY 1J2 9.1195
75 3R35 4CO 9.27152
76 5DQ8 FLF 9.58333
77 4R4U COA 9.68858
78 3PC3 P1T 9.74843
79 1NU4 MLA 11.3402
80 1BDB NAD 12.6354
81 1YOA FAD 16.3522
82 4ZRB COA 18.2482
83 2CYE COA 21.8045
84 4USI ATP 28.5714
85 1JBU BEN 33.3333
86 3F5O UOC COA 35.8108
Pocket No.: 2; Query (leader) PDB : 4HZO; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4hzo.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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