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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: 162
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 LEU LMS 0.571429 0.880435
11 52H 0.568807 0.868132
12 54H 0.568807 0.877778
13 VMS 0.568807 0.877778
14 LSS 0.567568 0.89011
15 GSU 0.566372 0.931818
16 TSB 0.563636 0.88764
17 8X1 0.563636 0.901099
18 YSA 0.555556 0.954023
19 NSS 0.553571 0.910112
20 DSZ 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 ABM 0.46729 0.725275
35 A 0.466667 0.741573
36 AMP 0.466667 0.741573
37 5SV 0.466102 0.752688
38 WAQ 0.46281 0.820225
39 SRA 0.462264 0.766667
40 590 0.461538 0.885417
41 SLU 0.459854 0.9
42 MYR AMP 0.455285 0.747368
43 BS5 0.455224 0.842105
44 3UK 0.454545 0.766667
45 A2D 0.453704 0.764045
46 FA5 0.448 0.797753
47 M33 0.446429 0.736264
48 ADX 0.446429 0.853933
49 AU1 0.446429 0.747253
50 AP2 0.445455 0.758242
51 A12 0.445455 0.758242
52 BA3 0.445455 0.764045
53 AP5 0.441441 0.764045
54 ADP 0.441441 0.744444
55 B4P 0.441441 0.764045
56 AMP DBH 0.440945 0.728261
57 SRP 0.440678 0.777778
58 ANP 0.439655 0.747253
59 GAP 0.439655 0.728261
60 B5V 0.439024 0.777778
61 PRX 0.438596 0.747253
62 LAQ 0.438462 0.804348
63 AN2 0.4375 0.755556
64 AT4 0.4375 0.758242
65 5AL 0.435897 0.755556
66 5CD 0.435644 0.651685
67 FYA 0.435484 0.795455
68 TXA 0.435484 0.73913
69 AGS 0.434783 0.769231
70 A5D 0.434783 0.715909
71 AD9 0.434783 0.728261
72 SAP 0.434783 0.769231
73 AHX 0.434426 0.771739
74 XYA 0.434343 0.662921
75 ADN 0.434343 0.662921
76 RAB 0.434343 0.662921
77 3DH 0.433962 0.648352
78 67D 0.433824 0.911111
79 ATP 0.429825 0.744444
80 ACP 0.429825 0.747253
81 5X8 0.429825 0.696629
82 HEJ 0.429825 0.744444
83 50T 0.429825 0.717391
84 9ZA 0.429752 0.741935
85 9ZD 0.429752 0.741935
86 9SN 0.428571 0.734043
87 OMR 0.428571 0.757895
88 7C5 0.426357 0.688172
89 APR 0.426087 0.744444
90 AR6 0.426087 0.744444
91 AQP 0.426087 0.744444
92 5FA 0.426087 0.744444
93 APC 0.426087 0.758242
94 5N5 0.425743 0.644444
95 LPA AMP 0.424242 0.784946
96 BIS 0.424 0.741935
97 NB8 0.424 0.771739
98 9K8 0.424 0.747475
99 7MD 0.423077 0.804348
100 00A 0.422764 0.741935
101 ADV 0.422414 0.758242
102 ADP PO3 0.422414 0.741573
103 RBY 0.422414 0.758242
104 A4D 0.421569 0.662921
105 DAL AMP 0.421488 0.736264
106 MAP 0.421488 0.731183
107 NXX 0.421053 0.758242
108 DND 0.421053 0.758242
109 ALF ADP 0.420168 0.694737
110 ATF 0.420168 0.72043
111 ADP ALF 0.420168 0.694737
112 OAD 0.419355 0.747253
113 DTA 0.419048 0.715909
114 4UV 0.418605 0.75
115 8QN 0.418033 0.755556
116 NAD 0.417266 0.775281
117 LAD 0.416 0.802198
118 TAT 0.415254 0.758242
119 T99 0.415254 0.758242
120 ACQ 0.415254 0.747253
121 MTA 0.415094 0.648352
122 7MC 0.414815 0.787234
123 4AD 0.414634 0.769231
124 PAJ 0.414634 0.708333
125 AMO 0.414634 0.777778
126 BT5 0.414286 0.797872
127 B5M 0.414062 0.769231
128 YAP 0.414062 0.808989
129 3OD 0.412698 0.747253
130 XAH 0.410853 0.804348
131 S4M 0.410714 0.6875
132 GJV 0.410714 0.670213
133 A22 0.409836 0.755556
134 44N 0.409722 0.894737
135 EP4 0.409524 0.617021
136 6RE 0.409091 0.659574
137 TAD 0.409091 0.763441
138 DQV 0.409091 0.775281
139 TYR AMP 0.407692 0.788889
140 25A 0.406504 0.764045
141 M2T 0.40566 0.638298
142 DSH 0.405405 0.722222
143 ADP VO4 0.404959 0.736264
144 S7M 0.404959 0.691489
145 VO4 ADP 0.404959 0.736264
146 6YZ 0.404959 0.747253
147 PR8 0.404762 0.813187
148 YLB 0.404412 0.787234
149 3AM 0.40367 0.711111
150 A3R 0.403226 0.78022
151 ADQ 0.403226 0.747253
152 B5Y 0.403101 0.769231
153 YLP 0.402985 0.787234
154 CNA 0.402878 0.777778
155 A3N 0.401786 0.623656
156 J7C 0.401786 0.666667
157 PTJ 0.401575 0.715789
158 ME8 0.401575 0.765957
159 4UU 0.401515 0.75
160 ARG AMP 0.401515 0.739583
161 ZAS 0.4 0.663043
162 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: 106
This union binding pocket(no: 1) in the query (biounit: 5hm3.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1Y7I SAL 1.49254
2 5FPE 3TR 1.55039
3 2G50 ALA 2.07547
4 5U97 PIT 2.09125
5 1RY2 AMP 2.1309
6 4TQK NAG 2.21675
7 4UP4 GAL NAG 2.24439
8 3GUZ PAF 2.27273
9 5HC0 NPO 2.73973
10 3CL7 HYN 2.92208
11 3R75 PYR 2.94574
12 6G5J EM8 3.0303
13 1F8G NAD 3.125
14 5L2R MLA 3.1457
15 6E1Q CFA 3.19328
16 5MB4 NAG 3.2419
17 2X1E X1E 3.36134
18 5C9P FUC 3.41207
19 6FLZ MMA 3.47222
20 3PUN FUC GAL NDG FUC 3.48101
21 1MJT ITU 3.7464
22 3R9C ECL 3.82775
23 2VAR AMP 3.83387
24 5OWC AYZ 4.09836
25 6GVZ CHO 4.59016
26 4OXI GAP 4.6875
27 5MST FUM 4.87062
28 5MST AMP 4.87062
29 5WGQ EST 4.98084
30 5LY1 PPI 4.98688
31 5KOD AMP 5.06536
32 3A16 PXO 5.09383
33 4MGA 27L 5.09804
34 4MG9 27K 5.09804
35 4TV1 36M 5.17928
36 2OOR NAD 5.74713
37 4B2G V1N 5.78387
38 4EPM AMP 5.85198
39 2JKG PRO PRO PRO PRO PRO PRO PRO PRO 6.14525
40 2ZX2 RAM 6.15385
41 6FC1 MGP 6.25
42 4OEV OXL 6.2753
43 1XMY ROL 6.28141
44 3G58 988 6.82415
45 4G8R 96P 7.18085
46 3C5E ATP 7.91476
47 1VKF CIT 7.97872
48 5TQZ GLC 8
49 1XXR MAN 8.07453
50 2V7B BEZ 8.31758
51 5X8G S0N 8.65979
52 5C1M OLC 8.8
53 3KO0 TFP 8.91089
54 3LA3 2FT 9.46502
55 2XHK AKG 10.3604
56 1U3R 338 10.3734
57 4J24 EST 10.4167
58 2YJD YJD 10.4167
59 6FBZ MGP 10.5
60 2WBV SIA 10.582
61 2AK3 AMP 11.0619
62 1MDB AMP DBH 11.1317
63 43CA NPO 11.5044
64 5HWV MBN 11.5385
65 1PG4 PRX 11.6564
66 1PG4 COA 11.6564
67 4URF 1PS 11.6935
68 3MYZ TFX 12
69 5C9J DAO 12.1212
70 5MSD BEZ 12.3288
71 5MSD AMP 12.3288
72 2Y4O DLL 12.6411
73 3GFS FMN 13.2184
74 4FGC PQ0 13.3333
75 5N81 8Q2 13.8173
76 4GR5 APC 13.8596
77 3CW9 AMP 14.881
78 3CW9 01A 14.881
79 1V25 ANP 14.9723
80 3JQM GTP 15.2866
81 3G4Q MCH 17.1233
82 5OE4 3UK 17.199
83 5C5H 4YB 17.4393
84 5UGW GSH 20
85 5N9X THR 26.276
86 5N9X ATP 26.276
87 5N9X 8QN 26.276
88 1AMU AMP 27.5311
89 6GMN F4E 27.8846
90 4D57 ARG AMP 28.4468
91 3NYQ AMP 29.703
92 3NYQ MCA 29.703
93 2UYN 2KT 31.7829
94 3IES M24 32.3049
95 5WM2 AMP 32.8014
96 5WM2 SAL 32.8014
97 5BSR COA 34.1328
98 5BSR AMP 34.1328
99 3E7W AMP 35.4207
100 2D1S SLU 35.5839
101 3DHV DAL AMP 35.7422
102 4RLQ 3SK 36.9942
103 4R0M FA5 37.7916
104 5IE3 OXD 40.0778
105 5IE3 AMP 40.0778
106 3KXW 1ZZ 48.1356
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