Receptor
PDB id Resolution Class Description Source Keywords
4BO1 2.2 Å EC: 1.1.1.100 CRYSTAL STRUCTURE OF 3-OXOACYL-(ACYL-CARRIER-PROTEIN) REDUCTASE (FABG) FROM PSEUDOMONAS AERUGINOSA IN COMPLEX W ITH N-(4-CHLORO-2,5-DIMETHOXYPHENYL)QUINOLINE-8- CA RBOXAMIDE AT 2.2A RESOLUTION PSEUDOMONAS AERUGINOSA OXIDOREDUCTASE ROSSMANN FOLD FATTY ACID BIOSYNTHESIS
Ref.: DISCOVERY OF AN ALLOSTERIC INHIBITOR BINDING SITE I 3-OXO-ACYL-ACP REDUCTASE FROM PSEUDOMONAS AERUGINOS ACS CHEM.BIOL. V. 8 2518 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NKH D:1248;
B:1248;
Valid;
Valid;
none;
none;
ic50 = 0.05 uM
342.776 C18 H15 Cl N2 O3 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BNU 2 Å EC: 1.1.1.100 CRYSTAL STRUCTURE OF 3-OXOACYL-(ACYL-CARRIER-PROTEIN) REDUCT FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH 2-PHENYL-4-(1,2T RIAZOL-4-YL)QUINAZOLINE AT 2.0A RESOLUTION PSEUDOMONAS AERUGINOSA OXIDOREDUCTASE ROSSMANN FOLD FATTY ACID BIOSYNTHESIS
Ref.: DISCOVERY OF AN ALLOSTERIC INHIBITOR BINDING SITE I 3-OXO-ACYL-ACP REDUCTASE FROM PSEUDOMONAS AERUGINOS ACS CHEM.BIOL. V. 8 2518 2013
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4BNT ic50 = 137.69 uM 36E C8 H5 F3 N2 c1ccc2c(c1....
2 4BNY ic50 = 0.08 uM 36I C16 H15 N3 O S c1ccc(cc1)....
3 4BNV ic50 = 0.03 uM Q7U C15 H13 Cl N4 O Cn1c2ccccc....
4 4BO1 ic50 = 0.05 uM NKH C18 H15 Cl N2 O3 COc1cc(c(c....
5 4BO0 ic50 = 0.2 uM FXE C17 H18 N4 O3 Cn1c2cccc(....
6 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
7 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
8 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
9 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
10 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
11 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1Q7B Kd = 3.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1Q7C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 4BNT ic50 = 137.69 uM 36E C8 H5 F3 N2 c1ccc2c(c1....
4 4BNY ic50 = 0.08 uM 36I C16 H15 N3 O S c1ccc(cc1)....
5 4BNV ic50 = 0.03 uM Q7U C15 H13 Cl N4 O Cn1c2ccccc....
6 4BO1 ic50 = 0.05 uM NKH C18 H15 Cl N2 O3 COc1cc(c(c....
7 4BO0 ic50 = 0.2 uM FXE C17 H18 N4 O3 Cn1c2cccc(....
8 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
10 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
11 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
12 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
13 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
14 3SJ7 Kd = 53.93 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (89)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 1E6W - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1VL8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 3A28 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1X7G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 2RH4 Ki = 15 uM EMO C15 H10 O5 Cc1cc2c(c(....
6 2RHR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3RI3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 2RHC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1Q7B Kd = 3.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1Q7C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 1GEG - GLC C6 H12 O6 C([C@@H]1[....
12 3VZS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4N5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 4QEC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4QED - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 3AY6 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 3AUU - BGC C6 H12 O6 C([C@@H]1[....
18 3AUT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
19 4BNT ic50 = 137.69 uM 36E C8 H5 F3 N2 c1ccc2c(c1....
20 4BNY ic50 = 0.08 uM 36I C16 H15 N3 O S c1ccc(cc1)....
21 4BNV ic50 = 0.03 uM Q7U C15 H13 Cl N4 O Cn1c2ccccc....
22 4BO1 ic50 = 0.05 uM NKH C18 H15 Cl N2 O3 COc1cc(c(c....
23 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
25 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
26 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
27 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
28 4NBT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 1H5Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 1IPE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
31 1IPF - TNE C8 H13 N O CN1[C@H]2C....
32 1U7T Ki = 425 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 1NFF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1NFR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 1XKQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
36 2ZAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 1O5I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 2ZTL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 2ZTU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 2ZTM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 5EN4 Ki = 64 nM 5Q6 C18 H12 F N O4 c1cc(c(c(c....
42 5L7T Ki = 26 nM 6QJ C19 H14 F N O3 Cc1cc(ccc1....
43 5L7W Ki = 11 nM 6QU C18 H11 F2 N O4 c1cc(c(c(c....
44 5ICM - GLC C6 H12 O6 C([C@@H]1[....
45 5JS6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 5JSF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 1ZK4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 1ZK0 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
49 1ZJZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 1ZJY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
51 3LQF - MRY C4 H10 O4 C([C@H]([C....
52 2WDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 4NBW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 1DOH Ki = 2.4 nM NID C9 H5 N O3 c1cc2c(c(c....
55 4GH5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 1CYD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
57 1RWB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 1G6K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 1GEE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 5EPO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 4URE - 1PS C8 H11 N O3 S c1cc[n+](c....
62 4URF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
63 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
64 4FN4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
65 2CFC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 3ICC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 1UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
68 2B4Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 1IY8 Ki = 23.8 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70 4CR7 - MAN C6 H12 O6 C([C@@H]1[....
71 5ITV - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
72 1AHI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
73 1FMC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
74 5B4T - 3HR C4 H8 O3 C[C@H](CC(....
75 5FFF ic50 = 425 uM 5XC C8 H6 O3 c1cc2c(cc1....
76 3O03 - GCO C6 H12 O7 C([C@H]([C....
77 2DTX - BMA C6 H12 O6 C([C@@H]1[....
78 5FEU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 2AG5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
80 1JA9 Ki = 420 nM PYQ C11 H11 N O c1cc2c3c(c....
81 1AE1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
82 1PR9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 1WNT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
84 2BGM - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
85 2GDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
86 1UZN Kd = 11.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
88 3QWI ic50 = 2.8 uM CUE C15 H8 O5 c1cc2c(cc1....
89 1XHL - TNE C8 H13 N O CN1[C@H]2C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NKH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NKH 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BNU; Ligand: 9KQ; Similar sites found: 78
This union binding pocket(no: 1) in the query (biounit: 4bnu.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.002568 0.46257 None
2 5C2N NAG 0.01127 0.42594 None
3 4F4S EFO 0.01368 0.41909 None
4 4WKI 3PW 0.008137 0.4173 None
5 3TL1 JRO 0.008884 0.4288 1.88679
6 4Q86 AMP 0.006108 0.41917 2.23048
7 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.02953 0.405 2.23048
8 4J6C STR 0.02442 0.40185 2.23048
9 1D6H COA 0.01821 0.40175 2.23048
10 4UHO PLP 0.03157 0.40017 2.23048
11 3ROE THM 0.02346 0.40273 2.26415
12 5IKR ID8 0.001436 0.45336 2.60223
13 4XNV BUR 0.0115 0.42295 2.60223
14 1KPG 16A 0.005136 0.41497 2.60223
15 1PSC EBP 0.015 0.41189 2.60223
16 5FUS DAO 0.01613 0.40302 2.60223
17 2YPI PGA 0.01497 0.40847 2.83401
18 4UOX PLP 0.00441 0.43005 2.97398
19 4UOX PUT 0.01076 0.40402 2.97398
20 4UOX PLP PUT 0.009859 0.40229 2.97398
21 1J78 OLA 0.008237 0.40188 2.97398
22 1MO9 FAD 0.04759 0.40166 2.97398
23 4RM0 FUC NDG GAL 0.01082 0.42685 3.16456
24 4RM0 FUC NAG GAL 0.01587 0.41785 3.16456
25 2ZCQ B65 0.01003 0.41248 3.34572
26 3SQP 3J8 0.01332 0.42083 3.34728
27 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.008457 0.42068 3.80952
28 3RET SAL 0.006622 0.41752 3.9604
29 4ZM4 PLP 0.003309 0.44068 4.08922
30 4ZM4 P3B 0.007846 0.40009 4.08922
31 2F2U M77 0.01931 0.40302 4.22886
32 2I0G I0G 0.01808 0.40596 4.28016
33 5IF4 6AK 0.004174 0.42324 4.40252
34 4JBL MET 0.01575 0.41591 4.46097
35 3W54 RNB 0.008255 0.40575 4.46097
36 5UGW GSH 0.0005569 0.4611 4.57143
37 4UCC ZKW 0.003709 0.44679 4.72103
38 2UXI G50 0.0089 0.40093 4.7619
39 5KAX RHQ 0.02609 0.4045 4.81928
40 5DXE EST 0.005951 0.4197 4.98084
41 5HYR EST 0.006082 0.41925 5.03876
42 4MGD 27N 0.009929 0.40928 5.09804
43 4TUZ 36J 0.01137 0.40293 5.09804
44 2QE4 JJ3 0.004367 0.43482 5.24194
45 5N18 8HZ 0.03465 0.40234 5.50459
46 3KP6 SAL 0.02288 0.40569 5.96026
47 5EYW PGA 0.02195 0.4042 6.0241
48 2Z9I GLY ALA THR VAL 0.008743 0.4385 6.3197
49 5GQX GLC GLC GLC 0.01369 0.42627 6.3197
50 5IKI A9H 0.02287 0.4033 6.3197
51 2GMP NAG MAN 0.02257 0.40358 6.34921
52 5HCN DAO 0.03165 0.40011 6.89655
53 5UC9 MYR 0.01357 0.40291 7.07965
54 2OCI TYC 0.02541 0.40637 7.08661
55 3G6N MET ALA SER 0.0133 0.41972 7.32984
56 1B4N GUA 0.008096 0.43391 8.17844
57 5K53 STE 0.00644 0.40377 8.39695
58 5OCA 9QZ 0.0315 0.411 8.73016
59 5CQG 55C 0.02206 0.40782 9.29368
60 5U83 ZN8 0.006803 0.43479 9.43396
61 5LX9 OLA 0.005528 0.41727 9.66543
62 5LX9 OLB 0.01118 0.40687 9.66543
63 2CYC TYR 0.01652 0.41638 10.0372
64 5DCH 1YO 0.01379 0.42102 10.4167
65 3KV4 OGA 0.01332 0.42096 10.7807
66 2FDW D3G 0.02537 0.40101 10.7807
67 5CHR 4NC 0.001487 0.47326 11.6788
68 5V4R MGT 0.008851 0.42899 11.7284
69 4ADC PLP 0.01006 0.41287 12.2677
70 4G8R 96P 0.02389 0.40923 12.2677
71 3G5K BB2 0.01148 0.40633 12.5683
72 3B9Z CO2 0.004446 0.44355 12.6394
73 4J56 FAD 0.01412 0.40758 14.0351
74 1XVB BHL 0.004599 0.42357 14.7059
75 2QQD AG2 0.01922 0.41141 17.8571
76 4Y2B EPK 0.007661 0.43213 19.7026
77 5LWY OLA 0.0005914 0.45245 24.2991
78 5LWY OLB 0.01195 0.40551 24.2991
Pocket No.: 2; Query (leader) PDB : 4BNU; Ligand: 9KQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4bnu.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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