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 9 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 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....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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: 154
No: Ligand ECFP6 Tc MDL keys Tc
1 649 1 1
2 G5A 0.643564 0.910112
3 4YB 0.631579 0.932584
4 SSA 0.588785 0.910112
5 A5A 0.579439 0.897727
6 5CA 0.577982 0.910112
7 53H 0.577982 0.868132
8 VMS 0.568807 0.877778
9 52H 0.568807 0.868132
10 54H 0.568807 0.877778
11 LSS 0.567568 0.89011
12 GSU 0.566372 0.931818
13 TSB 0.563636 0.88764
14 LEU LMS 0.557522 0.869565
15 YSA 0.555556 0.954023
16 NSS 0.553571 0.910112
17 DSZ 0.553571 0.910112
18 5AS 0.553398 0.868132
19 KAA 0.552632 0.94382
20 NVA LMS 0.548673 0.89011
21 P5A 0.53913 0.955056
22 WSA 0.52 0.942529
23 DLL 0.495726 0.775281
24 SON 0.490741 0.777778
25 594 0.488889 0.875
26 OOB 0.478632 0.775281
27 CA0 0.472727 0.747253
28 AOC 0.471698 0.666667
29 1ZZ 0.471074 0.765957
30 ABM 0.46729 0.725275
31 A 0.466667 0.741573
32 AMP 0.466667 0.741573
33 5SV 0.466102 0.752688
34 WAQ 0.46281 0.820225
35 SRA 0.462264 0.766667
36 590 0.461538 0.885417
37 SLU 0.459854 0.9
38 AMP MG 0.457944 0.706522
39 MYR AMP 0.455285 0.747368
40 BS5 0.455224 0.842105
41 3UK 0.454545 0.766667
42 A2D 0.453704 0.764045
43 FA5 0.448 0.797753
44 AU1 0.446429 0.747253
45 M33 0.446429 0.736264
46 ADX 0.446429 0.853933
47 AP2 0.445455 0.758242
48 A12 0.445455 0.758242
49 BA3 0.445455 0.764045
50 B4P 0.441441 0.764045
51 ADP 0.441441 0.744444
52 AP5 0.441441 0.764045
53 AMP DBH 0.440945 0.728261
54 SRP 0.440678 0.777778
55 ANP 0.439655 0.747253
56 GAP 0.439655 0.728261
57 PRX 0.438596 0.747253
58 LAQ 0.438462 0.804348
59 AN2 0.4375 0.755556
60 5AL 0.435897 0.755556
61 5CD 0.435644 0.651685
62 TXA 0.435484 0.73913
63 FYA 0.435484 0.795455
64 A5D 0.434783 0.715909
65 AGS 0.434783 0.769231
66 SAP 0.434783 0.769231
67 AD9 0.434783 0.728261
68 AHX 0.434426 0.771739
69 XYA 0.434343 0.662921
70 RAB 0.434343 0.662921
71 ADN 0.434343 0.662921
72 3DH 0.433962 0.648352
73 67D 0.433824 0.911111
74 ADP MG 0.433628 0.717391
75 ACP 0.429825 0.747253
76 BEF ADP 0.429825 0.702128
77 ADP BEF 0.429825 0.702128
78 ATP 0.429825 0.744444
79 50T 0.429825 0.717391
80 5X8 0.429825 0.696629
81 OMR 0.428571 0.757895
82 9SN 0.428571 0.734043
83 ANP MG 0.428571 0.731183
84 7C5 0.426357 0.688172
85 APR 0.426087 0.744444
86 APC 0.426087 0.758242
87 5FA 0.426087 0.744444
88 AQP 0.426087 0.744444
89 AR6 0.426087 0.744444
90 5N5 0.425743 0.644444
91 LPA AMP 0.424242 0.784946
92 BIS 0.424 0.741935
93 NB8 0.424 0.771739
94 7MD 0.423077 0.804348
95 00A 0.422764 0.741935
96 RBY 0.422414 0.758242
97 ADV 0.422414 0.758242
98 ADP PO3 0.422414 0.741573
99 A4D 0.421569 0.662921
100 DAL AMP 0.421488 0.736264
101 MAP 0.421488 0.731183
102 DND 0.421053 0.758242
103 NXX 0.421053 0.758242
104 NAD IBO 0.42029 0.731183
105 ADP ALF 0.420168 0.694737
106 ATF 0.420168 0.72043
107 ALF ADP 0.420168 0.694737
108 OAD 0.419355 0.747253
109 DTA 0.419048 0.715909
110 ATP MG 0.418803 0.717391
111 4UV 0.418605 0.75
112 8QN 0.418033 0.755556
113 NAD 0.417266 0.775281
114 LAD 0.416 0.802198
115 ACQ 0.415254 0.747253
116 TAT 0.415254 0.758242
117 MTA 0.415094 0.648352
118 7MC 0.414815 0.787234
119 4AD 0.414634 0.769231
120 PAJ 0.414634 0.708333
121 AMO 0.414634 0.777778
122 BT5 0.414286 0.797872
123 YAP 0.414062 0.808989
124 3OD 0.412698 0.747253
125 TYR AMP 0.410853 0.777778
126 XAH 0.410853 0.804348
127 GJV 0.410714 0.670213
128 S4M 0.410714 0.6875
129 A22 0.409836 0.755556
130 44N 0.409722 0.894737
131 EP4 0.409524 0.617021
132 TAD 0.409091 0.763441
133 6RE 0.409091 0.659574
134 NAJ PYZ 0.406897 0.736842
135 25A 0.406504 0.764045
136 ARG AMP 0.406015 0.739583
137 M2T 0.40566 0.638298
138 DSH 0.405405 0.722222
139 VO4 ADP 0.404959 0.736264
140 ADP VO4 0.404959 0.736264
141 S7M 0.404959 0.691489
142 PR8 0.404762 0.813187
143 YLB 0.404412 0.787234
144 3AM 0.40367 0.711111
145 ADQ 0.403226 0.747253
146 YLP 0.402985 0.787234
147 CNA 0.402878 0.777778
148 A3N 0.401786 0.623656
149 J7C 0.401786 0.666667
150 PTJ 0.401575 0.715789
151 ME8 0.401575 0.765957
152 4UU 0.401515 0.75
153 ZAS 0.4 0.663043
154 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: 37
This union binding pocket(no: 1) in the query (biounit: 5hm3.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GUZ PAF 0.01221 0.42617 2.27273
2 3R75 PYR 0.01325 0.42824 2.94574
3 2Y4N DLL 0.00001141 0.48899 3.20366
4 2Y4N PAC 0.00002576 0.44316 3.20366
5 4OXI GAP 0.00001176 0.45524 4.6875
6 5MST FUM 0.00000002403 0.56067 4.87062
7 5MST AMP 0.000000005162 0.54097 4.87062
8 3C5E ATP 0.00008183 0.4875 7.91476
9 5X8G S0N 0.000006052 0.52999 8.65979
10 1MDB AMP DBH 0.0000005468 0.49438 11.1317
11 1PG4 PRX 0.0000302 0.49731 11.6564
12 1PG4 COA 0.0000302 0.49731 11.6564
13 5MSD BEZ 0.000000001405 0.56833 12.3288
14 5MSD AMP 0.000000001489 0.53499 12.3288
15 2Y4O DLL 0.000003684 0.48231 12.6411
16 4GR5 APC 0.00004412 0.42553 13.8596
17 3CW9 AMP 0.00001582 0.43128 14.881
18 1V25 ANP 0.0000006399 0.54796 14.9723
19 5OE4 3UK 0.00001965 0.45036 17.199
20 5C5H 4YB 0.0000005136 0.52907 17.4393
21 5N9X ATP 0.000001938 0.47933 26.276
22 5N9X 8QN 0.000003744 0.47732 26.276
23 1AMU AMP 0.0000009457 0.46102 27.5311
24 4D57 ARG AMP 0.0000007796 0.54644 28.4468
25 3NYQ AMP 0.000006999 0.50648 29.703
26 3NYQ MCA 0.00000689 0.50503 29.703
27 3IES M24 0.00001178 0.49948 32.3049
28 5BSR COA 0.00001645 0.51889 34.1328
29 5BSR AMP 0.000006956 0.51871 34.1328
30 3E7W AMP 0.00007248 0.40293 35.4207
31 2D1S SLU 0.000001211 0.52984 35.5839
32 3DHV DAL AMP 0.0000001478 0.51674 35.7422
33 4RLQ 3SK 0.0003107 0.40072 36.9942
34 4R0M FA5 0.00000004078 0.56723 37.7916
35 5IE3 AMP 0.000001148 0.52554 40.0778
36 5IE3 OXD 0.000001148 0.52554 40.0778
37 3KXW 1ZZ 0.0000000004303 0.63773 48.1356
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