Receptor
PDB id Resolution Class Description Source Keywords
3AF3 2.35 Å EC: 2.7.1.33 PANTOTHENATE KINASE FROM MYCOBACTERIUM TUBERCULOSIS (MTPANK) COMPLEX WITH GMPPCP AND PANTOTHENATE MYCOBACTERIUM TUBERCULOSIS TRANSFERASE HOMODIMER COA BIOSYNTHESIS NUCLEOTIDE BINDINGBINDING KINASE NUCLEOTIDE-BINDING
Ref.: M. TUBERCULOSIS PANTOTHENATE KINASE: DUAL SUBSTRATE SPECIFICITY AND UNUSUAL CHANGES IN LIGAND LOCATIONS J.MOL.BIOL. V. 400 171 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GCP A:313;
Valid;
none;
submit data
521.208 C11 H18 N5 O13 P3 c1nc2...
GOL A:315;
A:316;
A:317;
A:318;
A:319;
A:320;
A:321;
A:322;
A:323;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PAU A:314;
Valid;
none;
submit data
219.235 C9 H17 N O5 CC(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 (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3AF2 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 3AEZ - PAZ C9 H18 N O8 P CC(C)(COP(....
3 3AF3 - PAU C9 H17 N O5 CC(C)(CO)[....
4 4BFT ic50 = 1.13 uM ZVT C20 H20 Cl F N4 O2 S C[C@@H](c1....
5 2ZSE - FLC C6 H5 O7 C(C(=O)[O-....
6 2ZSA - PAZ C9 H18 N O8 P CC(C)(COP(....
7 4BFY ic50 = 0.12 uM ZVY C25 H24 N4 O3 c1ccnc(c1)....
8 3AF0 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
9 2GEV - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
10 2GES - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
11 1SQ5 - PAU C9 H17 N O5 CC(C)(CO)[....
12 4NE2 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 4GI7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 4F7W - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
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: GCP; Similar ligands found: 136
No: Ligand ECFP6 Tc MDL keys Tc
1 GCP 1 1
2 GP3 0.8375 0.948718
3 GDP 0.82716 0.973684
4 GNH 0.817073 0.961039
5 GP2 0.804878 0.987013
6 GTP 0.797619 0.973684
7 G1R 0.788235 0.961039
8 GSP 0.77907 0.925
9 GNP 0.77907 0.948718
10 5GP 0.765432 0.960526
11 G 0.765432 0.960526
12 G2P 0.758621 0.987013
13 GMV 0.755814 0.948718
14 G2R 0.736264 0.961538
15 Y9Z 0.715789 0.903614
16 GDP MG 0.704545 0.9
17 GAV 0.703297 0.936709
18 G3A 0.701031 0.948718
19 GDC 0.697917 0.936709
20 GDD 0.697917 0.936709
21 GKE 0.697917 0.936709
22 GDP BEF 0.696629 0.878049
23 ALF 5GP 0.696629 0.86747
24 G5P 0.693878 0.948718
25 GPG 0.691489 0.936709
26 GDR 0.690722 0.936709
27 GTG 0.690722 0.91358
28 GFB 0.690722 0.936709
29 GDP AF3 0.688172 0.86747
30 YGP 0.6875 0.879518
31 GCP G 0.684783 0.935897
32 6CK 0.683673 0.91358
33 GTP MG 0.673913 0.9
34 BEF GDP 0.673913 0.86747
35 GKD 0.67 0.936709
36 JB2 0.67 0.936709
37 GDX 0.663366 0.948718
38 GPD 0.663366 0.925926
39 GDP ALF 0.652632 0.86747
40 JB3 0.632075 0.925
41 GMP 0.62963 0.857143
42 NGD 0.626168 0.936709
43 G G 0.616162 0.911392
44 G3D 0.610526 0.960526
45 2MD 0.609091 0.870588
46 G4P 0.597938 0.960526
47 U2G 0.59633 0.91358
48 FEG 0.59633 0.880952
49 GDP 7MG 0.596154 0.888889
50 CAG 0.59292 0.860465
51 MGD 0.59292 0.870588
52 ZGP 0.590909 0.870588
53 0O2 0.59 0.960526
54 CG2 0.585586 0.91358
55 PGD 0.57265 0.902439
56 MD1 0.57265 0.892857
57 3GP 0.566667 0.922078
58 TPG 0.563025 0.842697
59 DBG 0.563025 0.925
60 FE9 0.550847 0.760417
61 ACP 0.548387 0.922078
62 GH3 0.54 0.973684
63 I2C FE2 CMO CMO 0.533898 0.791209
64 2GP 0.532609 0.935065
65 G4M 0.53125 0.860465
66 U A G G 0.529915 0.911392
67 GPX 0.529412 0.922078
68 DGI 0.525773 0.924051
69 G A A A 0.521368 0.9
70 IDP 0.520833 0.947368
71 DGT 0.52 0.924051
72 P1G 0.510417 0.873418
73 G1G 0.504132 0.902439
74 BGO 0.5 0.901235
75 G1R G1R 0.5 0.901235
76 PGD O 0.496 0.831461
77 ACQ 0.494949 0.922078
78 G G U 0.491071 0.911392
79 P2G 0.489583 0.860759
80 GGM 0.487395 0.879518
81 MGP 0.485149 0.936709
82 6G0 0.480392 0.936709
83 DG 0.479167 0.911392
84 DGP 0.479167 0.911392
85 GPC 0.47541 0.858824
86 G C 0.475 0.878049
87 4TC 0.470085 0.876543
88 IMP 0.46875 0.934211
89 GTA 0.464912 0.91358
90 G2Q 0.453704 0.961538
91 A2D 0.452632 0.871795
92 G G G C 0.452381 0.890244
93 G7M 0.44898 0.924051
94 APC G U 0.448 0.8875
95 U G A 0.445255 0.86747
96 SGP 0.444444 0.807229
97 BA3 0.443299 0.871795
98 G G G RPC 0.439024 0.853659
99 B4P 0.438776 0.871795
100 ADP 0.438776 0.896104
101 AP5 0.438776 0.871795
102 A G C C 0.4375 0.888889
103 ANP 0.436893 0.873418
104 G C C C 0.435115 0.901235
105 AN2 0.434343 0.884615
106 M33 0.43 0.860759
107 A12 0.428571 0.910256
108 AP2 0.428571 0.910256
109 A G U 0.427536 0.86747
110 PCG 0.427184 0.909091
111 35G 0.427184 0.909091
112 C2E 0.427184 0.897436
113 ATP 0.425743 0.896104
114 5GP 5GP 0.423077 0.860759
115 G U34 0.422764 0.86747
116 APR 0.421569 0.871795
117 AQP 0.421569 0.896104
118 AR6 0.421569 0.871795
119 5FA 0.421569 0.896104
120 SAP 0.417476 0.851852
121 AGS 0.417476 0.851852
122 AD9 0.417476 0.873418
123 UP5 0.416667 0.851852
124 CA0 0.415842 0.873418
125 ATF 0.415094 0.8625
126 A1R 0.409091 0.841463
127 01G 0.408696 0.880952
128 APC 0.407767 0.910256
129 DG DG 0.40708 0.86747
130 A4P 0.406504 0.848837
131 UCG 0.406015 0.888889
132 7DD 0.405941 0.883117
133 93A 0.405941 0.813953
134 6AD 0.40566 0.821429
135 ADX 0.401961 0.790698
136 AGO 0.401575 0.86747
Ligand no: 2; Ligand: PAU; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 PAU 1 1
2 PNY 0.604167 0.857143
3 PAZ 0.58 0.811321
4 PCO 0.568627 0.875
5 PN4 0.557692 0.823529
6 ENV 0.517857 0.84
7 ENW 0.5 0.843137
8 0JR 0.453125 0.777778
9 OPI 0.423729 0.86
10 SH2 0.42029 0.704918
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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