Receptor
PDB id Resolution Class Description Source Keywords
5HM3 2.25 Å EC: 6.2.1.- 2.25 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF LONG-CHAIN-FAT AMP LIGASE FADD32 FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEI NHIBITOR 5'-O-[(11-PHENOXYUNDECANOYL)SULFAMOYL]ADENOSINE MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) LONG-CHAIN-FATTY-ACID--AMP LIGASE FADD32 STRUCTURAL GENOMICENTER FOR STRUCTURAL GENOMICS OF INFECTIOUS DISEASES CSGILIGASE-LIGASE INHIBITOR COMPLEX
Ref.: STRUCTURE OF THE ESSENTIAL MTB FADD32 ENZYME: A PRO DRUG TARGET FOR TREATING TUBERCULOSIS. ACS INFECT DIS. V. 2 579 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:707;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
PO4 A:704;
A:705;
A:706;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
94.971 O4 P [O-]P...
CL A:703;
A:702;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
GOL A:708;
A:709;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
649 A:701;
 Valid;
 none;
 ic50 = 6.8 uM
606.691 C27 H38 N6 O8 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HM3 2.25 Å EC: 6.2.1.- 2.25 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF LONG-CHAIN-FAT AMP LIGASE FADD32 FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEI NHIBITOR 5'-O-[(11-PHENOXYUNDECANOYL)SULFAMOYL]ADENOSINE MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) LONG-CHAIN-FATTY-ACID--AMP LIGASE FADD32 STRUCTURAL GENOMICENTER FOR STRUCTURAL GENOMICS OF INFECTIOUS DISEASES CSGILIGASE-LIGASE INHIBITOR COMPLEX
Ref.: STRUCTURE OF THE ESSENTIAL MTB FADD32 ENZYME: A PRO DRUG TARGET FOR TREATING TUBERCULOSIS. ACS INFECT DIS. V. 2 579 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5HM3 ic50 = 6.8 uM 649 C27 H38 N6 O8 S c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5HM3 ic50 = 6.8 uM 649 C27 H38 N6 O8 S c1ccc(cc1)....
2 5EY9 Kd = 3.87 uM 5SV C30 H54 N5 O7 P CCCCCCCCCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5HM3 ic50 = 6.8 uM 649 C27 H38 N6 O8 S c1ccc(cc1)....
2 5EY9 Kd = 3.87 uM 5SV C30 H54 N5 O7 P CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 649; Similar ligands found: 182
No: Ligand ECFP6 Tc MDL keys Tc
1 649 1 1
2 G5A 0.643564 0.910112
3 4YB 0.631579 0.932584
4 8PZ 0.630631 0.931818
5 SSA 0.588785 0.910112
6 A5A 0.579439 0.897727
7 8Q2 0.578512 0.922222
8 5CA 0.577982 0.910112
9 53H 0.577982 0.868132
10 54H 0.568807 0.877778
11 VMS 0.568807 0.877778
12 52H 0.568807 0.868132
13 LSS 0.567568 0.89011
14 GSU 0.566372 0.931818
15 8X1 0.563636 0.901099
16 TSB 0.563636 0.88764
17 B1U 0.555556 0.842105
18 YSA 0.555556 0.954023
19 DSZ 0.553571 0.910112
20 NSS 0.553571 0.910112
21 5AS 0.553398 0.868132
22 KAA 0.552632 0.94382
23 NVA LMS 0.548673 0.901099
24 P5A 0.53913 0.955056
25 LMS 0.524752 0.896552
26 WSA 0.52 0.942529
27 DLL 0.495726 0.775281
28 SON 0.490741 0.777778
29 594 0.488889 0.875
30 OOB 0.478632 0.775281
31 CA0 0.472727 0.747253
32 AOC 0.471698 0.666667
33 1ZZ 0.471074 0.765957
34 QA7 0.470085 0.731183
35 KOY 0.46875 0.730337
36 ABM 0.46729 0.725275
37 45A 0.46729 0.725275
38 AMP 0.466667 0.741573
39 LEU LMS 0.466667 0.819149
40 A 0.466667 0.741573
41 QXP 0.466102 0.815217
42 5SV 0.466102 0.752688
43 WAQ 0.46281 0.820225
44 AMP MG 0.462264 0.730337
45 SRA 0.462264 0.766667
46 590 0.461538 0.885417
47 V2G 0.46087 0.771739
48 SLU 0.459854 0.9
49 KG4 0.455357 0.747253
50 MYR AMP 0.455285 0.747368
51 BS5 0.455224 0.842105
52 3UK 0.454545 0.766667
53 A2D 0.453704 0.764045
54 8LE 0.448276 0.731183
55 FA5 0.448 0.797753
56 M33 0.446429 0.736264
57 AU1 0.446429 0.747253
58 ADX 0.446429 0.853933
59 BA3 0.445455 0.764045
60 AP2 0.445455 0.758242
61 A12 0.445455 0.758242
62 H1Q 0.442478 0.733333
63 AP5 0.441441 0.764045
64 ADP 0.441441 0.744444
65 B4P 0.441441 0.764045
66 AMP DBH 0.440945 0.728261
67 SRP 0.440678 0.777778
68 8LH 0.440678 0.73913
69 ANP 0.439655 0.747253
70 GAP 0.439655 0.728261
71 B5V 0.439024 0.777778
72 PRX 0.438596 0.747253
73 LAQ 0.438462 0.804348
74 AT4 0.4375 0.758242
75 ADP BEF 0.4375 0.741573
76 ADP MG 0.4375 0.741573
77 AN2 0.4375 0.755556
78 NAD TDB 0.43609 0.764045
79 NAD IBO 0.43609 0.764045
80 5AL 0.435897 0.755556
81 5CD 0.435644 0.651685
82 TXA 0.435484 0.73913
83 FYA 0.435484 0.795455
84 APC MG 0.434783 0.744444
85 A5D 0.434783 0.715909
86 AD9 0.434783 0.728261
87 AGS 0.434783 0.769231
88 AHX 0.434426 0.771739
89 XYA 0.434343 0.662921
90 ADN 0.434343 0.662921
91 RAB 0.434343 0.662921
92 3DH 0.433962 0.648352
93 67D 0.433824 0.911111
94 8LQ 0.433333 0.758242
95 ANP MG 0.432203 0.755556
96 QXG 0.430894 0.826087
97 50T 0.429825 0.717391
98 ATP 0.429825 0.744444
99 HEJ 0.429825 0.744444
100 ACP 0.429825 0.747253
101 5X8 0.429825 0.696629
102 9ZD 0.429752 0.741935
103 9ZA 0.429752 0.741935
104 OMR 0.428571 0.757895
105 9SN 0.428571 0.734043
106 R2V 0.427419 0.835165
107 7C5 0.426357 0.688172
108 APC 0.426087 0.758242
109 AQP 0.426087 0.744444
110 5FA 0.426087 0.744444
111 AR6 0.426087 0.744444
112 APR 0.426087 0.744444
113 5N5 0.425743 0.644444
114 HQG 0.425 0.736264
115 LPA AMP 0.424242 0.784946
116 9K8 0.424 0.747475
117 NB8 0.424 0.771739
118 BIS 0.424 0.741935
119 7MD 0.423077 0.804348
120 00A 0.422764 0.741935
121 ATP MG 0.422414 0.741573
122 ADV 0.422414 0.758242
123 RBY 0.422414 0.758242
124 ADP PO3 0.422414 0.741573
125 A4D 0.421569 0.662921
126 DAL AMP 0.421488 0.736264
127 MAP 0.421488 0.731183
128 DND 0.421053 0.758242
129 ALF ADP 0.420168 0.694737
130 ATF 0.420168 0.72043
131 OAD 0.419355 0.747253
132 DTA 0.419048 0.715909
133 BEF ADP 0.418803 0.725275
134 4UV 0.418605 0.75
135 8QN 0.418033 0.755556
136 NAD 0.417266 0.775281
137 LAD 0.416 0.802198
138 T99 0.415254 0.758242
139 TAT 0.415254 0.758242
140 ACQ 0.415254 0.747253
141 MTA 0.415094 0.648352
142 7MC 0.414815 0.787234
143 4AD 0.414634 0.769231
144 PAJ 0.414634 0.708333
145 AMO 0.414634 0.777778
146 BT5 0.414286 0.797872
147 B5M 0.414062 0.769231
148 3OD 0.412698 0.747253
149 XAH 0.410853 0.804348
150 S4M 0.410714 0.6875
151 GJV 0.410714 0.670213
152 A22 0.409836 0.755556
153 44N 0.409722 0.894737
154 EP4 0.409524 0.617021
155 DQV 0.409091 0.775281
156 TAD 0.409091 0.763441
157 6RE 0.409091 0.659574
158 VO4 ADP 0.408333 0.728261
159 OZV 0.406504 0.744444
160 25A 0.406504 0.764045
161 M2T 0.40566 0.638298
162 DSH 0.405405 0.722222
163 V47 0.404959 0.693182
164 S7M 0.404959 0.691489
165 6YZ 0.404959 0.747253
166 PR8 0.404762 0.813187
167 YLB 0.404412 0.787234
168 3AM 0.40367 0.711111
169 ADQ 0.403226 0.747253
170 A3R 0.403226 0.78022
171 B5Y 0.403101 0.769231
172 YLP 0.402985 0.787234
173 CNA 0.402878 0.777778
174 J7C 0.401786 0.666667
175 A3N 0.401786 0.623656
176 PTJ 0.401575 0.715789
177 ME8 0.401575 0.765957
178 ARG AMP 0.401515 0.739583
179 4UU 0.401515 0.75
180 JNT 0.4 0.766667
181 ZAS 0.4 0.663043
182 AAT 0.4 0.706522
Similar Ligands (3D)
Ligand no: 1; Ligand: 649; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HM3; Ligand: 649; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5hm3.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback