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 ic50 = 2.75 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 ic50 = 2.75 uM 5SV C30 H54 N5 O7 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 649; Similar ligands found: 175
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 53H 0.577982 0.868132
9 5CA 0.577982 0.910112
10 LEU LMS 0.571429 0.880435
11 52H 0.568807 0.868132
12 VMS 0.568807 0.877778
13 54H 0.568807 0.877778
14 LSS 0.567568 0.89011
15 GSU 0.566372 0.931818
16 8X1 0.563636 0.901099
17 TSB 0.563636 0.88764
18 B1U 0.555556 0.842105
19 YSA 0.555556 0.954023
20 NSS 0.553571 0.910112
21 DSZ 0.553571 0.910112
22 5AS 0.553398 0.868132
23 KAA 0.552632 0.94382
24 NVA LMS 0.548673 0.901099
25 P5A 0.53913 0.955056
26 LMS 0.524752 0.896552
27 WSA 0.52 0.942529
28 DLL 0.495726 0.775281
29 SON 0.490741 0.777778
30 594 0.488889 0.875
31 OOB 0.478632 0.775281
32 CA0 0.472727 0.747253
33 AOC 0.471698 0.666667
34 1ZZ 0.471074 0.765957
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 A 0.466667 0.741573
40 5SV 0.466102 0.752688
41 WAQ 0.46281 0.820225
42 SRA 0.462264 0.766667
43 590 0.461538 0.885417
44 SLU 0.459854 0.9
45 KG4 0.455357 0.747253
46 MYR AMP 0.455285 0.747368
47 BS5 0.455224 0.842105
48 3UK 0.454545 0.766667
49 A2D 0.453704 0.764045
50 8LE 0.448276 0.731183
51 FA5 0.448 0.797753
52 AU1 0.446429 0.747253
53 M33 0.446429 0.736264
54 ADX 0.446429 0.853933
55 AP2 0.445455 0.758242
56 BA3 0.445455 0.764045
57 A12 0.445455 0.758242
58 H1Q 0.442478 0.733333
59 B4P 0.441441 0.764045
60 ADP 0.441441 0.744444
61 AP5 0.441441 0.764045
62 AMP DBH 0.440945 0.728261
63 8LH 0.440678 0.73913
64 SRP 0.440678 0.777778
65 ANP 0.439655 0.747253
66 GAP 0.439655 0.728261
67 B5V 0.439024 0.777778
68 PRX 0.438596 0.747253
69 LAQ 0.438462 0.804348
70 ADP MG 0.4375 0.741573
71 AT4 0.4375 0.758242
72 AN2 0.4375 0.755556
73 5AL 0.435897 0.755556
74 5CD 0.435644 0.651685
75 TXA 0.435484 0.73913
76 FYA 0.435484 0.795455
77 AGS 0.434783 0.769231
78 APC MG 0.434783 0.744444
79 A5D 0.434783 0.715909
80 SAP 0.434783 0.769231
81 AD9 0.434783 0.728261
82 AHX 0.434426 0.771739
83 XYA 0.434343 0.662921
84 RAB 0.434343 0.662921
85 ADN 0.434343 0.662921
86 3DH 0.433962 0.648352
87 67D 0.433824 0.911111
88 8LQ 0.433333 0.758242
89 ATP 0.429825 0.744444
90 50T 0.429825 0.717391
91 ACP 0.429825 0.747253
92 HEJ 0.429825 0.744444
93 5X8 0.429825 0.696629
94 9ZA 0.429752 0.741935
95 9ZD 0.429752 0.741935
96 OMR 0.428571 0.757895
97 9SN 0.428571 0.734043
98 7C5 0.426357 0.688172
99 5FA 0.426087 0.744444
100 AR6 0.426087 0.744444
101 APR 0.426087 0.744444
102 APC 0.426087 0.758242
103 AQP 0.426087 0.744444
104 5N5 0.425743 0.644444
105 HQG 0.425 0.736264
106 LPA AMP 0.424242 0.784946
107 NB8 0.424 0.771739
108 BIS 0.424 0.741935
109 9K8 0.424 0.747475
110 7MD 0.423077 0.804348
111 00A 0.422764 0.741935
112 ADP PO3 0.422414 0.741573
113 ADV 0.422414 0.758242
114 RBY 0.422414 0.758242
115 ATP MG 0.422414 0.741573
116 A4D 0.421569 0.662921
117 MAP 0.421488 0.731183
118 DAL AMP 0.421488 0.736264
119 DND 0.421053 0.758242
120 NXX 0.421053 0.758242
121 ATF 0.420168 0.72043
122 ALF ADP 0.420168 0.694737
123 ADP ALF 0.420168 0.694737
124 OAD 0.419355 0.747253
125 DTA 0.419048 0.715909
126 4UV 0.418605 0.75
127 8QN 0.418033 0.755556
128 NAD 0.417266 0.775281
129 LAD 0.416 0.802198
130 TAT 0.415254 0.758242
131 T99 0.415254 0.758242
132 ACQ 0.415254 0.747253
133 MTA 0.415094 0.648352
134 7MC 0.414815 0.787234
135 AMO 0.414634 0.777778
136 PAJ 0.414634 0.708333
137 4AD 0.414634 0.769231
138 BT5 0.414286 0.797872
139 B5M 0.414062 0.769231
140 YAP 0.414062 0.808989
141 3OD 0.412698 0.747253
142 XAH 0.410853 0.804348
143 GJV 0.410714 0.670213
144 S4M 0.410714 0.6875
145 A22 0.409836 0.755556
146 44N 0.409722 0.894737
147 EP4 0.409524 0.617021
148 6RE 0.409091 0.659574
149 DQV 0.409091 0.775281
150 TAD 0.409091 0.763441
151 TYR AMP 0.407692 0.788889
152 OZV 0.406504 0.744444
153 25A 0.406504 0.764045
154 M2T 0.40566 0.638298
155 DSH 0.405405 0.722222
156 ADP VO4 0.404959 0.736264
157 VO4 ADP 0.404959 0.736264
158 S7M 0.404959 0.691489
159 6YZ 0.404959 0.747253
160 PR8 0.404762 0.813187
161 YLB 0.404412 0.787234
162 3AM 0.40367 0.711111
163 A3R 0.403226 0.78022
164 ADQ 0.403226 0.747253
165 B5Y 0.403101 0.769231
166 YLP 0.402985 0.787234
167 CNA 0.402878 0.777778
168 J7C 0.401786 0.666667
169 A3N 0.401786 0.623656
170 PTJ 0.401575 0.715789
171 ME8 0.401575 0.765957
172 ARG AMP 0.401515 0.739583
173 4UU 0.401515 0.75
174 ZAS 0.4 0.663043
175 AAT 0.4 0.706522
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
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