Receptor
PDB id Resolution Class Description Source Keywords
4BFW 2.27 Å EC: 2.7.1.33 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PANK IN COMPLEX WITH A TRIAZOLE INHIBITORY COMPOUND (1E) AND PHOSPH MYCOBACTERIUM TUBERCULOSIS TRANSFERASE COA PATHWAY
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF COMP INHIBITING MYCOBACTERIUM TUBERCULOSIS PANK J.BIOL.CHEM. V. 288 18260 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 B:401;
A:401;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
ZVW B:501;
A:501;
Valid;
Valid;
none;
none;
ic50 = 0.05 uM
562.554 C27 H23 F5 N4 O2 S C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BFW 2.27 Å EC: 2.7.1.33 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PANK IN COMPLEX WITH A TRIAZOLE INHIBITORY COMPOUND (1E) AND PHOSPH MYCOBACTERIUM TUBERCULOSIS TRANSFERASE COA PATHWAY
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF COMP INHIBITING MYCOBACTERIUM TUBERCULOSIS PANK J.BIOL.CHEM. V. 288 18260 2013
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4BFW ic50 = 0.05 uM ZVW C27 H23 F5 N4 O2 S C[C@@H](c1....
2 4BFU ic50 = 0.15 uM ZVU C20 H18 F4 N4 O S C[C@@H](c1....
3 2GET - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
4 4BFZ ic50 = 0.55 uM ZVZ C26 H27 N5 O2 CNC(=O)COc....
5 3AF1 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
6 3AF2 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
7 3AEZ - PAZ C9 H18 N O8 P CC(C)(COP(....
8 4BFV ic50 = 0.14 uM ZVV C22 H23 F3 N4 O2 S Cc1ccccc1O....
9 2ZSD Ka = 212000 M^-1 COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 3AF3 - PAU C9 H17 N O5 CC(C)(CO)[....
11 4BFT ic50 = 1.13 uM ZVT C20 H20 Cl F N4 O2 S C[C@@H](c1....
12 2ZSE - FLC C6 H5 O7 C(C(=O)[O-....
13 2ZSA - PAZ C9 H18 N O8 P CC(C)(COP(....
14 4BFY ic50 = 0.12 uM ZVY C25 H24 N4 O3 c1ccnc(c1)....
15 3AF0 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 2GEV - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
17 2GES - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4BFW ic50 = 0.05 uM ZVW C27 H23 F5 N4 O2 S C[C@@H](c1....
2 4BFU ic50 = 0.15 uM ZVU C20 H18 F4 N4 O S C[C@@H](c1....
3 2GET - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
4 4BFZ ic50 = 0.55 uM ZVZ C26 H27 N5 O2 CNC(=O)COc....
5 3AF1 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
6 4BFV ic50 = 0.14 uM ZVV C22 H23 F3 N4 O2 S Cc1ccccc1O....
7 2ZSD Ka = 212000 M^-1 COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4BFW ic50 = 0.05 uM ZVW C27 H23 F5 N4 O2 S C[C@@H](c1....
2 4BFU ic50 = 0.15 uM ZVU C20 H18 F4 N4 O S C[C@@H](c1....
3 2GET - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
4 4BFZ ic50 = 0.55 uM ZVZ C26 H27 N5 O2 CNC(=O)COc....
5 3AF1 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
6 3AF2 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
7 3AEZ - PAZ C9 H18 N O8 P CC(C)(COP(....
8 4BFV ic50 = 0.14 uM ZVV C22 H23 F3 N4 O2 S Cc1ccccc1O....
9 2ZSD Ka = 212000 M^-1 COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 3AF3 - PAU C9 H17 N O5 CC(C)(CO)[....
11 4BFT ic50 = 1.13 uM ZVT C20 H20 Cl F N4 O2 S C[C@@H](c1....
12 2ZSE - FLC C6 H5 O7 C(C(=O)[O-....
13 2ZSA - PAZ C9 H18 N O8 P CC(C)(COP(....
14 4BFY ic50 = 0.12 uM ZVY C25 H24 N4 O3 c1ccnc(c1)....
15 3AF0 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 2GEV - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
17 2GES - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
18 1SQ5 - PAU C9 H17 N O5 CC(C)(CO)[....
19 4NE2 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 4GI7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 4F7W - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZVW; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ZVW 1 1
2 ZVU 0.514286 0.797101
3 ZVT 0.509259 0.9
4 ZVV 0.482143 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BFW; Ligand: ZVW; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4bfw.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BFW; Ligand: ZVW; Similar sites found: 98
This union binding pocket(no: 2) in the query (biounit: 4bfw.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4M9Q GNP 0.002997 0.43506 1.76211
2 4J0Q GDP 0.0001876 0.53211 1.88679
3 1TQ4 GDP 0.001217 0.45637 1.88679
4 3FKQ ATP 0.002323 0.45119 1.88679
5 2ZTS ADP 0.004469 0.43406 1.99203
6 4DKX GDP 0.0005953 0.49963 2.31481
7 3EZ2 ADP 0.007625 0.44677 2.51572
8 4H1V GNP 0.004062 0.43966 2.51572
9 2FNA ADP 0.007483 0.41725 2.51572
10 5BQ5 ADP BEF 0.002516 0.45789 2.6455
11 5DI3 GNP 0.005299 0.42397 2.7027
12 1G7S GDP 0.001177 0.47913 2.83019
13 5VGR GDP 0.001762 0.45689 2.83019
14 4V0K GDP 0.009766 0.40639 2.95858
15 1Z2A GDP 0.008074 0.41281 2.97619
16 3B9Q MLI 0.0003087 0.52156 2.98013
17 2DPY ADP 0.0003541 0.52409 3.14465
18 1YTM ATP 0.008315 0.41827 3.14465
19 4NU0 AP5 0.001801 0.40594 3.22581
20 3BFX A3P 0.00996 0.41782 3.37838
21 1G6O ADP 0.001367 0.47101 3.45912
22 5IRR GSP 0.005004 0.42509 3.57143
23 3GJ0 GDP 0.001139 0.48505 3.61991
24 3N5C GDP 0.0003068 0.51454 3.7037
25 3PCR GTP 0.0009383 0.45391 3.7037
26 5JCP GDP ALF 0.001299 0.46317 3.77358
27 1ZD9 GDP 0.00517 0.43111 3.77358
28 4BQS ADP 0.0006111 0.49904 3.97727
29 3RY9 1CA 0.01961 0.40707 4
30 3BER AMP 0.0202 0.42023 4.01606
31 3GN8 DEX 0.01813 0.40274 4.01606
32 4OHY ANP 0.001712 0.43906 4.08805
33 4NON GDP 0.0003692 0.51037 4.23077
34 4FOU C2E 0.02972 0.40789 4.2735
35 1XEX ATP 0.009879 0.40352 4.65116
36 2A5J GDP 0.001498 0.46904 4.71204
37 1GOJ ADP 0.00004371 0.59059 4.71698
38 4AG5 ADP 0.0002221 0.54041 4.71698
39 4IEE AGS 0.002903 0.46905 4.71698
40 2CK3 ANP 0.002405 0.44658 4.79452
41 2CK3 ADP 0.003945 0.4265 4.79452
42 2WIC GNP 0.0009599 0.4836 4.86891
43 3MBI HSX 0.01417 0.43244 4.87805
44 1S9D GDP 0.0007146 0.49008 4.92611
45 2Y8E GNP 0.005281 0.41508 5.02793
46 4LHW GNP 0.00871 0.40585 5.17241
47 2WKQ GTP 0.005012 0.42193 5.34591
48 4MKG AP5 0.001197 0.40775 5.52995
49 4P4T GDP 0.00413 0.43565 5.66038
50 4Q1A UDP 0.01201 0.41855 5.71429
51 4Q1A 2XZ 0.01201 0.41855 5.71429
52 2YOH WMJ 0.001969 0.41387 5.71429
53 1FNN ADP 0.009674 0.41842 5.9126
54 5TAR GDP 0.0006259 0.48288 5.94595
55 1Z83 AP5 0.001098 0.42345 6.12245
56 4R43 GDP 0.0004831 0.50433 6.28931
57 4QOS ADP 0.001359 0.47114 6.41509
58 2ZFI ADP 0.001099 0.48586 6.55738
59 5FTB ANP 0.001729 0.46596 6.60377
60 5FHD ADP ALF 0.005297 0.42722 6.60377
61 1W7J ADP BEF 0.0009277 0.4701 6.62252
62 5G41 AP5 0.0004991 0.42649 6.72646
63 1TX4 ALF GDP 0.007474 0.41429 6.77966
64 1Z6T ADP 0.000524 0.48187 6.91824
65 1WDT GTP 0.005428 0.43012 7.2327
66 4X8O AP5 0.001116 0.41419 7.47664
67 5W3X IHP 0.02481 0.41942 7.5
68 1GP2 GDP 0.00395 0.42648 7.54717
69 5HR5 FLC 0.0003199 0.40758 7.86164
70 1L2T ATP 0.00141 0.4427 8.08511
71 1AKY AP5 0.002254 0.40248 8.63636
72 3GJ8 GDP 0.001686 0.47122 8.69565
73 2NCD ADP 0.00003881 0.58206 8.80503
74 3LXR GDP 0.00139 0.47064 8.85417
75 1J2J GTP 0.0008913 0.45489 8.88889
76 1U8Z GDP 0.008015 0.41295 8.92857
77 2WJG GDP 0.000328 0.51303 9.57447
78 1HE1 AF3 0.01778 0.43446 9.65909
79 1HE1 GDP 0.006749 0.42241 9.65909
80 3U6B GDP 0.0002429 0.52617 9.74843
81 2BVN GNP 0.001126 0.47052 9.74843
82 1JI0 ATP 0.0001492 0.54448 10
83 2G77 GDP 0.0028 0.44733 10.0629
84 2G77 AF3 0.01425 0.44024 10.0629
85 4CVN ADP 0.00002113 0.5906 10.4712
86 3T12 GDP ALF 0.006749 0.41926 11.7647
87 2HF9 GSP 0.001197 0.46485 11.9469
88 4HI0 GDP 0.0007571 0.46577 12.0603
89 2C04 GCP 0.01562 0.41179 12.4579
90 3TMK T5A 0.00007108 0.41361 13.4259
91 3QBT GNP 0.00642 0.41148 13.5714
92 2CBZ ATP 0.000006348 0.63434 13.9241
93 1GXU 2HP 0.0001533 0.54214 15.3846
94 4LC1 GDP 0.0001861 0.52577 16.3522
95 1M7B GTP 0.00266 0.44088 16.8478
96 2OM2 GDP 0.00269 0.44066 19.4444
97 1UJ2 ADP 0.000001922 0.45708 39.2857
98 1UJ2 C5P 0.000002406 0.45447 39.2857
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