Receptor
PDB id Resolution Class Description Source Keywords
2V58 2.1 Å EC: 6.3.4.14 CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE FROM E.COLI IN COMPLEX WITH POTENT INHIBITOR 1 ESCHERICHIA COLI FATTY ACID BIOSYNTHESIS BIOTIN CARBOXYLASE NUCLEOTIDE-BINDING ATP-BINDING ANTIBACTERIAL LIPID SYNTHESIS FAS LIGASE BIOTIN BACTERIAL INHIBITOR
Ref.: A CLASS OF SELECTIVE ANTIBACTERIALS DERIVED FROM A PROTEIN KINASE INHIBITOR PHARMACOPHORE. PROC.NATL.ACAD.SCI.USA V. 106 1737 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1449;
B:1448;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
LZJ A:1448;
B:1447;
Valid;
Valid;
none;
none;
Kd = 0.82 nM
395.052 C13 H9 Br2 N5 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2V58 2.1 Å EC: 6.3.4.14 CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE FROM E.COLI IN COMPLEX WITH POTENT INHIBITOR 1 ESCHERICHIA COLI FATTY ACID BIOSYNTHESIS BIOTIN CARBOXYLASE NUCLEOTIDE-BINDING ATP-BINDING ANTIBACTERIAL LIPID SYNTHESIS FAS LIGASE BIOTIN BACTERIAL INHIBITOR
Ref.: A CLASS OF SELECTIVE ANTIBACTERIALS DERIVED FROM A PROTEIN KINASE INHIBITOR PHARMACOPHORE. PROC.NATL.ACAD.SCI.USA V. 106 1737 2009
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2W6O ic50 = 60.8 uM OA3 C10 H13 N3 O CC1(Cc2c(c....
2 3JZI ic50 = 5 uM JZL C23 H28 Cl N5 O2 c1ccc(c(c1....
3 3JZF ic50 = 5 uM JZK C22 H25 Cl N4 O c1ccc(c(c1....
4 3G8C - BTN C10 H16 N2 O3 S C1[C@H]2[C....
5 3RV3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 2V59 Kd = 6.53 nM LZK C15 H15 N5 O2 COc1cccc(c....
7 2W70 ic50 = 12 uM L22 C7 H7 N5 S c1cnc(nc1c....
8 3RV4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 2W6P ic50 = 0.333 uM OA4 C15 H14 N4 Cc1c(ccc2c....
10 3G8D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1DV2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 2V5A ic50 = 150 nM LZL C17 H15 N5 c1ccc(cc1)....
13 2W6N ic50 = 0.125 uM OA2 C18 H17 N3 O2 c1ccc(cc1)....
14 2W6M ic50 = 21.5 uM OA1 C10 H7 Br N2 O2 c1cc(cc(c1....
15 2W6Q ic50 = 25.4 uM OA5 C11 H13 N5 O2 c1ccc(cc1)....
16 2J9G - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
17 2W6Z ic50 = 1500 uM L21 C10 H13 N5 CC(=CCn1cn....
18 2V58 Kd = 0.82 nM LZJ C13 H9 Br2 N5 c1cc(c(c(c....
19 3RUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 2W71 ic50 = 0.334 uM L23 C15 H13 Cl2 N5 Cc1nc(cn1C....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2W6O ic50 = 60.8 uM OA3 C10 H13 N3 O CC1(Cc2c(c....
2 3JZI ic50 = 5 uM JZL C23 H28 Cl N5 O2 c1ccc(c(c1....
3 3JZF ic50 = 5 uM JZK C22 H25 Cl N4 O c1ccc(c(c1....
4 3G8C - BTN C10 H16 N2 O3 S C1[C@H]2[C....
5 3RV3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 2V59 Kd = 6.53 nM LZK C15 H15 N5 O2 COc1cccc(c....
7 2W70 ic50 = 12 uM L22 C7 H7 N5 S c1cnc(nc1c....
8 3RV4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 2W6P ic50 = 0.333 uM OA4 C15 H14 N4 Cc1c(ccc2c....
10 3G8D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1DV2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 2V5A ic50 = 150 nM LZL C17 H15 N5 c1ccc(cc1)....
13 2W6N ic50 = 0.125 uM OA2 C18 H17 N3 O2 c1ccc(cc1)....
14 2W6M ic50 = 21.5 uM OA1 C10 H7 Br N2 O2 c1cc(cc(c1....
15 2W6Q ic50 = 25.4 uM OA5 C11 H13 N5 O2 c1ccc(cc1)....
16 2J9G - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
17 2W6Z ic50 = 1500 uM L21 C10 H13 N5 CC(=CCn1cn....
18 2V58 Kd = 0.82 nM LZJ C13 H9 Br2 N5 c1cc(c(c(c....
19 3RUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 2W71 ic50 = 0.334 uM L23 C15 H13 Cl2 N5 Cc1nc(cn1C....
21 2VQD - AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
22 4MV6 - PCT C2 H6 N O4 P C(C(=O)N)P....
23 4RZQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 4MV4 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
25 4MV1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
26 4MV8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
27 4MV7 - PPF C H3 O5 P C(=O)(O)P(....
28 4MV3 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
29 2VPQ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2W6O ic50 = 60.8 uM OA3 C10 H13 N3 O CC1(Cc2c(c....
2 3JZI ic50 = 5 uM JZL C23 H28 Cl N5 O2 c1ccc(c(c1....
3 3JZF ic50 = 5 uM JZK C22 H25 Cl N4 O c1ccc(c(c1....
4 3G8C - BTN C10 H16 N2 O3 S C1[C@H]2[C....
5 3RV3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 2V59 Kd = 6.53 nM LZK C15 H15 N5 O2 COc1cccc(c....
7 2W70 ic50 = 12 uM L22 C7 H7 N5 S c1cnc(nc1c....
8 3RV4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 2W6P ic50 = 0.333 uM OA4 C15 H14 N4 Cc1c(ccc2c....
10 3G8D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1DV2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 2V5A ic50 = 150 nM LZL C17 H15 N5 c1ccc(cc1)....
13 2W6N ic50 = 0.125 uM OA2 C18 H17 N3 O2 c1ccc(cc1)....
14 2W6M ic50 = 21.5 uM OA1 C10 H7 Br N2 O2 c1cc(cc(c1....
15 2W6Q ic50 = 25.4 uM OA5 C11 H13 N5 O2 c1ccc(cc1)....
16 2J9G - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
17 2W6Z ic50 = 1500 uM L21 C10 H13 N5 CC(=CCn1cn....
18 2V58 Kd = 0.82 nM LZJ C13 H9 Br2 N5 c1cc(c(c(c....
19 3RUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 2W71 ic50 = 0.334 uM L23 C15 H13 Cl2 N5 Cc1nc(cn1C....
21 2VQD - AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
22 4MV6 - PCT C2 H6 N O4 P C(C(=O)N)P....
23 4RZQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 4MV4 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
25 4MV1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
26 4MV8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
27 4MV7 - PPF C H3 O5 P C(=O)(O)P(....
28 4MV3 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
29 2VPQ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LZJ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 LZJ 1 1
2 LZK 0.596774 0.6875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2V58; Ligand: LZJ; Similar sites found: 154
This union binding pocket(no: 1) in the query (biounit: 2v58.bio2) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DH3 5BS 0.0216 0.40287 1.26984
2 5KO1 6UY 0.0008947 0.47978 1.41343
3 4EWH T77 0.009613 0.40283 1.45455
4 4NW6 2NS 0.00415 0.40798 1.54799
5 2IO8 ADP 0.00002939 0.40169 1.55902
6 4QMN DB8 0.003667 0.40326 1.6129
7 4YMJ 4EJ 0.0009147 0.50693 1.64474
8 4BHN BH9 0.005773 0.42947 1.79641
9 3CY2 MB9 0.005828 0.423 1.91083
10 5VCV 1N1 0.003374 0.43044 1.92926
11 2B9J ADP 0.0008698 0.48038 1.983
12 2B9I ADP 0.001422 0.46561 1.983
13 4WOE 3S5 0.0474 0.41644 2.00445
14 5T8O 76Z 0.0004073 0.48266 2.00573
15 5GJC ATP 0.04881 0.4035 2.0362
16 4NZN 2OU 0.0006938 0.41373 2.12121
17 4NZN ANP 0.0006938 0.41373 2.12121
18 1IA9 ANP 0.00003103 0.53966 2.14286
19 4CSV STI 0.004811 0.42671 2.18182
20 2PZI AXX 0.001513 0.47789 2.20264
21 5UOX 8GY 0.008127 0.41951 2.21402
22 5HVJ ANP 0.0004801 0.52374 2.22222
23 4Y93 746 0.003161 0.42865 2.24215
24 4X7Q 3YR 0.006466 0.43399 2.24359
25 5I35 ANP 0.002042 0.46221 2.29008
26 5HX8 66P 0.001386 0.44085 2.31788
27 5C03 AGS 0.0009717 0.47355 2.33918
28 4E1Z 0MX 0.001332 0.45154 2.44989
29 2HY0 306 0.004884 0.45183 2.48447
30 4WOV 3SM 0.01145 0.43283 2.52366
31 5AWM ANP 0.0005927 0.50425 2.53807
32 5MOB A8S 0.04811 0.40384 2.58621
33 4NFN 2KC 0.001825 0.4646 2.589
34 4ZS4 ATP 0.0003783 0.48857 2.60586
35 3PP0 03Q 0.007506 0.40985 2.66272
36 4U98 ACP 0.0003632 0.49896 2.67261
37 3IGO ANP 0.0005639 0.47206 2.67261
38 1E2S CSN 0.02136 0.41539 2.67261
39 5HSS 64Z 0.03541 0.41463 2.69542
40 5U5G 7VD 0.0164 0.43713 2.71186
41 1OUK 084 0.01003 0.40201 2.73224
42 2D24 XYS XYS 0.02107 0.43012 2.75229
43 5USZ SKE 0.0007262 0.44943 2.76817
44 4WNP 3RJ 0.002075 0.47087 2.78746
45 3X01 AMP 0.0001507 0.55388 2.79898
46 1GSA ADP 0.000004936 0.42391 2.89532
47 5TCI MLI 0.0179 0.42005 2.89855
48 3SXS PP2 0.002191 0.44892 2.98507
49 5JZJ AN2 0.001167 0.47412 3.0303
50 4ZGP ADP 0.009058 0.43046 3.07167
51 2JLD AG1 0.001113 0.42759 3.09524
52 2Z7R STU 0.0006809 0.46835 3.11526
53 3W0O HY0 0.0007506 0.44267 3.15186
54 5L9V OGA 0.02936 0.41528 3.1746
55 2GN3 MMA 0.04834 0.41435 3.1746
56 3GC8 B45 0.002533 0.44249 3.24324
57 4XMF HSM 0.009949 0.40101 3.26087
58 4NM5 ADP 0.00007063 0.50826 3.44828
59 2Q7D ANP 0.0005913 0.45646 3.46821
60 3FHR P4O 0.003954 0.44059 3.57143
61 3MPB FRU 0.02092 0.41584 3.65854
62 1O9U ADZ 0.00001783 0.60302 3.71429
63 3N9R TD3 0.03928 0.40855 3.90879
64 4L9I 8PR 0.004302 0.44634 4.00891
65 4FL3 ANP 0.003957 0.43371 4.00891
66 4UWH JXM 0.01624 0.4214 4.00891
67 1S9D AFB 0.0198 0.42434 4.26829
68 5LI9 ACP 0.0006702 0.47688 4.28571
69 4KS7 X4Z 0.0002596 0.48313 4.45205
70 3WV6 GAL GLC 0.01204 0.40964 4.45434
71 5FQK 6NT 0.02027 0.43363 4.46097
72 4XH0 ADP 0.00289 0.47983 4.4665
73 2VZ6 FEF 0.03474 0.40793 4.47284
74 2WQN ADP 0.001707 0.47521 4.51613
75 5LPZ ADP 0.001588 0.46331 4.51807
76 4YZN 4K5 0.004507 0.42798 4.52962
77 1XJD STU 0.003601 0.4425 4.63768
78 1AUX AGS 0.0000003998 0.63601 4.67706
79 5N87 N66 0.002463 0.40969 4.67706
80 2ZV2 609 0.009625 0.44084 4.69799
81 5L9B AKG 0.01951 0.42467 4.7619
82 1I7L ATP 0.000005592 0.42388 4.85437
83 4OFG PCG 0.04032 0.40456 4.86111
84 3GNI ATP 0.002843 0.4437 4.88432
85 2V73 SIA 0.02619 0.42414 4.89978
86 3SHR CMP 0.03844 0.40905 5.01672
87 4I6H 1C8 0.003108 0.4493 5.19481
88 4CFU 2WC 0.003491 0.45493 5.28053
89 4GYI ADP 0.0005882 0.49888 5.28967
90 5TA6 79D 0.001288 0.4391 5.30726
91 4BCN T9N 0.004514 0.45358 5.34351
92 3KAL ADP 0.0005856 0.43828 5.34521
93 3VRY B43 0.002126 0.43605 5.34521
94 4YDS ATP 0.01851 0.43422 5.70175
95 4DFU QUE 0.003639 0.47316 5.90062
96 2PVN P63 0.001057 0.43963 5.96591
97 4KBA 1QM 0.002928 0.4243 6.0423
98 2A19 ANP 0.001651 0.48097 6.28571
99 5DMZ ADP 0.005134 0.43881 6.30137
100 5OO5 UUA 0.01019 0.42794 6.45161
101 4Y8D 49J 0.000448 0.48969 6.47059
102 4CC6 L5Y 0.0184 0.43004 6.60377
103 3ETH ATP 0.000001247 0.43158 6.68151
104 4RDL FUC GAL NDG FUC 0.008042 0.45611 6.81818
105 3TTI KBI 0.001402 0.43758 7.12695
106 3HMO STU 0.000954 0.47841 7.34967
107 4OTH DRN 0.001478 0.4531 7.91789
108 2F2U M77 0.007505 0.44651 7.9602
109 3VPB ADP 0.000001409 0.57246 8.01782
110 3VPC ADP 0.000001394 0.42625 8.01782
111 3SLS ANP 0.001568 0.45194 8.22368
112 1Z2P I3S 0.0001607 0.44807 8.95062
113 1Z2P ACP 0.0001607 0.44807 8.95062
114 4Q5H ANP 0.001075 0.47143 8.97436
115 5X8I SQZ 0.00199 0.45859 9.24856
116 5ITZ GDP 0.01342 0.40417 9.30233
117 4XLI 1N1 0.001135 0.47473 9.32836
118 3E5A VX6 0.007018 0.41375 9.32836
119 5HQ0 LZ9 0.001481 0.45678 9.52381
120 5U6C 7YS 0.002377 0.44375 9.52381
121 5LXT ACP 0.00004641 0.51637 9.79021
122 1PK8 ATP 0.000001912 0.43823 10.245
123 4IZY 1J2 0.001429 0.4575 10.8401
124 5L8L ADP 0.0004844 0.50883 10.8772
125 5G1X ADP 0.001541 0.46821 10.8772
126 5LXM ADP 0.001035 0.47667 10.9541
127 4UX9 ANP 0.0006426 0.47352 10.989
128 5H2U 1N1 0.002766 0.45173 11.236
129 4XVU ATP 0.008381 0.41596 11.3043
130 5DA3 58V 0.002684 0.46992 11.3208
131 4AU8 Z3R 0.004949 0.456 11.4865
132 4R78 AMP 0.002608 0.47568 11.6505
133 1XK5 TPG 0.02215 0.42776 11.7647
134 5K2M ADP 0.000001997 0.43395 11.804
135 5EYK 5U5 0.008888 0.40425 11.8644
136 4O4F ATP 0.003288 0.42792 12.0968
137 4O4F IHP 0.003939 0.42169 12.0968
138 5M06 ADP 0.001449 0.47406 12.3188
139 2QLU ADE 0.001355 0.48784 12.4204
140 2RIF AMP 0.02588 0.41117 13.4752
141 3C0G 3AM 0.00178 0.47428 15.8129
142 1KJ8 ATP 0.0004488 0.43454 16.0356
143 1KJ8 GAR 0.0005409 0.42905 16.0356
144 3ORQ ADP 0.00000008445 0.65261 18.0401
145 3VPD ANP 0.00001629 0.40301 19.9288
146 3K5I ADP 0.00005156 0.52408 21.0918
147 3K5I AIR 0.0005066 0.44354 21.0918
148 3PVW QRX 0.003141 0.42585 21.6216
149 4OH4 ANP 0.003953 0.44427 28.5714
150 1IOW ADP 0.00005397 0.4746 30.0654
151 1IOW PHY 0.00005397 0.42591 30.0654
152 3V4S ADP 0.000007008 0.45818 31.2661
153 3V4S ATP 0.000001857 0.42903 31.2661
154 2YW2 ATP 0.0005153 0.47794 33.2547
Pocket No.: 2; Query (leader) PDB : 2V58; Ligand: LZJ; Similar sites found: 24
This union binding pocket(no: 2) in the query (biounit: 2v58.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AHS COA 0.04389 0.40264 1.49626
2 1Q8A HCS 0.03893 0.41638 1.78174
3 3EZ2 ADP 0.04592 0.40845 2.01005
4 5HTX ADP 0.03501 0.41121 2.2779
5 1RE8 BD2 0.001468 0.40181 2.57143
6 2GU8 796 0.002089 0.40391 2.67062
7 4KU7 PCG 0.03775 0.40605 3.92157
8 3LST SAH 0.04056 0.40124 4.02299
9 5BTX CMP 0.04542 0.41684 4.10959
10 4WVW SLT 0.03955 0.40066 4.16667
11 5TFZ 7BC 0.02394 0.42387 4.66667
12 5HZX 2GE 0.04576 0.405 5.11364
13 3EKK GS2 0.002169 0.40948 5.21173
14 2XMY CDK 0.00302 0.40445 5.36913
15 1OPK P16 0.003973 0.41112 5.56793
16 4DOL PLM 0.03255 0.40004 6.01336
17 5TVA AMP 0.0363 0.40694 6.25
18 5FU3 BGC BGC BGC 0.01985 0.43476 7.54717
19 4WCX MET 0.01265 0.43194 8.24053
20 3LQV ADE 0.04261 0.41155 9.56522
21 3WO0 ALA 0.0007442 0.40107 10.9131
22 3LXR GDP 0.03737 0.40305 11.8919
23 1S17 GNR 0.02758 0.40066 18.3333
24 5C1P DAL DAL 0.00004413 0.40416 21.5686
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