-->
Receptor
PDB id Resolution Class Description Source Keywords
4HYM 1.9 Å EC: 5.99.1.3 PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B AND TOPOISOMERA PART I: STRUCTURE GUIDED DISCOVERY AND OPTIMIZATION OF DUALA GENTS WITH POTENT, BROAD-SPECTRUM ENZYMATIC ACTIVITY. FRANCISELLA TULARENSIS SUBSP. HOLARCTIORGANISM_TAXID: 376619 ATP-BINDING NUCLEOTIDE-BINDING TOPOISOMERASE ATP-BINDING ISOMERASE-ISOMERASE INHIBITOR COMPLEX
Ref.: PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B (GYRB) TOPOISOMERASE IV (PARE). PART I: STRUCTURE GUIDED D AND OPTIMIZATION OF DUAL TARGETING AGENTS WITH POTE BROAD-SPECTRUM ENZYMATIC ACTIVITY. BIOORG.MED.CHEM.LETT. V. 23 1529 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CJC A:401;
Valid;
none;
Ki = 6 nM
442.925 C19 H19 Cl N8 O S CCc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HY1 1.9 Å EC: 5.99.1.3 PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B AND TOPOISOMERA PART I: STRUCTURE GUIDED DISCOVERY AND OPTIMIZATION OF DUALA GENTS WITH POTENT, BROAD-SPECTRUM ENZYMATIC ACTIVITY. FRANCISELLA TULARENSIS SUBSP. HOLARCTIORGANISM_TAXID: 376619 ATP-BINDING NUCLEOTIDE-BINDING TOPOISOMERASE ATP-BINDING ISOMERASE-ISOMERASE INHIBITOR COMPLEX
Ref.: PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B (GYRB) TOPOISOMERASE IV (PARE). PART I: STRUCTURE GUIDED D AND OPTIMIZATION OF DUAL TARGETING AGENTS WITH POTE BROAD-SPECTRUM ENZYMATIC ACTIVITY. BIOORG.MED.CHEM.LETT. V. 23 1529 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4HY1 Ki = 2 nM 19X C20 H19 Cl N6 O S CCc1c(c2c(....
2 4HYM Ki = 6 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4HY1 Ki = 2 nM 19X C20 H19 Cl N6 O S CCc1c(c2c(....
2 4HYM Ki = 6 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
50% Homology Family (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4URL ic50 = 500 nM XAM C44 H60 Cl2 N4 O14 Cc1c(c(c([....
2 5CTW - 55D C9 H12 N2 O2 S CCCC(=O)Nc....
3 5CTU - 54X C10 H6 N2 O S2 c1cc(sc1)c....
4 3U2D - 08B C16 H18 Br N5 O3 Cc1c(cc([n....
5 5CTX ic50 = 1.32 uM 55G C20 H13 N5 O S c1ccc(cc1)....
6 3TTZ ic50 = 0.004 uM 07N C15 H15 Cl2 F N4 O3 S Cc1c(c(c([....
7 5D6Q ic50 = 5.8 uM 57V C17 H17 N5 O S CCNC(=O)Nc....
8 3U2K - 087 C17 H18 Cl3 N5 O2 Cc1c(c(c([....
9 5D6P ic50 = 2.5 uM 57U C11 H14 N4 O2 S CCNC(=O)Nc....
10 5Z9P - AX7 C7 H7 N3 c1ccc2c(c1....
11 5D7C ic50 = 0.14 uM 57W C20 H18 N6 O CCNC(=O)Nc....
12 5CPH - EVO C14 H10 N2 O c1ccc2c(c1....
13 4WUB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 4PRX - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 4XTJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
16 1EI1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
17 4PU9 - ADP BEF n/a n/a
18 4WUC - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
19 4PRV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 4WUD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
21 4ZVI Kd = 0.47 uM 4S4 C14 H11 Br2 N3 O4 c1cc(ccc1C....
22 1S16 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
23 4URN - NOV C31 H36 N2 O11 Cc1c(ccc2c....
24 4HY1 Ki = 2 nM 19X C20 H19 Cl N6 O S CCc1c(c2c(....
25 4HYM Ki = 6 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
26 4HXW Ki = 2 nM 1A0 C19 H19 Cl N8 S CCc1c(c2c(....
27 4GFN Ki = 5 nM SUY C17 H18 Cl N7 S CCc1c(c2c(....
28 4P8O - 883 C19 H16 F N7 O CCNC(=O)Nc....
29 1KIJ - NOV C31 H36 N2 O11 Cc1c(ccc2c....
30 4B6C ic50 = 0.69 uM B5U C27 H34 N6 O2 Cc1ccc(cc1....
31 4EMV ic50 = 0.005 uM 0R9 C20 H15 F3 N6 O3 CCNC(=O)c1....
32 4MB9 - 28F C18 H20 N6 O3 S CCNC(=O)Nc....
33 4MBC - 28G C21 H24 N6 O3 S C=CCNC(=O)....
34 4LPB ic50 < 10 nM 1YP C19 H14 F3 N7 O3 S CCNC(=O)Nc....
35 4MOT - 2B7 C20 H23 N5 O2 S CC(C)CCN1c....
36 4EM7 ic50 = 7.7 uM 0RA C16 H14 N2 O2 c1cc(cc(c1....
37 5Z9Q - HX4 C9 H9 N3 c1ccc(cc1)....
38 5Z4H - AX7 C7 H7 N3 c1ccc2c(c1....
39 5Z9L - 8H8 C7 H4 F N O c1cc(c(cc1....
40 5Z9E - AX7 C7 H7 N3 c1ccc2c(c1....
41 1KZN Kd = 1.2 nM CBN C35 H37 Cl N2 O11 Cc1ccc([nH....
42 1AJ6 Kd = 1.2 uM NOV C31 H36 N2 O11 Cc1c(ccc2c....
43 5Z9B - AX7 C7 H7 N3 c1ccc2c(c1....
44 5MMO - 9JG C22 H21 N5 O3 CCNC(=O)Nc....
45 5Z4O - HX8 C12 H10 O2 c1ccc(cc1)....
46 5MMP ic50 = 0.03 uM G3Z C22 H20 N6 O CCNC(=O)Nc....
47 4DUH Kd = 6.6 uM RLI C17 H16 N4 O3 S2 CCC(=O)Nc1....
48 5MMN ic50 = 0.125 uM O54 C19 H20 N4 O CCNC(=O)Nc....
49 5Z9F - AX7 C7 H7 N3 c1ccc2c(c1....
50 4BAE ic50 = 3 nM RWX C19 H21 Br Cl N7 O4 S Cc1c(c(c([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CJC; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CJC 1 1
2 1A0 0.598131 0.873239
3 19X 0.5625 0.985915
4 SUY 0.436364 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HY1; Ligand: 19X; Similar sites found with APoc: 113
This union binding pocket(no: 1) in the query (biounit: 4hy1.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5N8V KZZ None
2 6H3O FAD 1.28205
3 1RYD GLC 1.55039
4 4IVG ANP 1.79487
5 4IPE ANP 1.79487
6 4DE2 DN3 1.90114
7 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.04082
8 5J6A P46 2.05128
9 5HSA FAS 2.05128
10 2Q8G AZX 2.05128
11 4GID 0GH 2.06186
12 4ER2 IVA VAL VAL STA ALA STA 2.12121
13 5AOG IAC 2.28013
14 2WNF CG3 A2G GAL 2.34899
15 1IZE IVA VAL VAL STA ALA STA 2.47678
16 3ZL8 ADP 2.5641
17 4GCZ ADP 2.5974
18 5DCH 1YO 2.60417
19 2O1V ADP 2.82051
20 3EM0 CHD 2.89855
21 1I7M PUT 2.99625
22 2PYW SR1 3.07692
23 4XCL AGS 3.0888
24 2C2A ADP 3.10078
25 1P6O HPY 3.10559
26 2VDF OCT 3.16206
27 3OU2 SAH 3.21101
28 2WGV CIT 3.22581
29 2P4Y C03 3.2491
30 6D28 NEC 3.2967
31 2ZKJ ADP 3.33333
32 4LHD GLY 3.33333
33 3GYT DL4 3.33333
34 1GKZ ADP 3.35052
35 1QKQ MAN 3.52113
36 1B8O IMH 3.52113
37 1GJW GLC 3.58974
38 1RL4 BRR 3.7234
39 3E85 BSU 3.79747
40 3LVW GSH 3.84615
41 5NIU 8YZ 3.90625
42 4B5P ACO 4
43 4Y9J UCC 4.10256
44 1VGR COA 4.10256
45 4M52 FAD 4.35897
46 1UVC STE 4.3956
47 3EHH ADP 4.58716
48 3IHB GLU 4.61538
49 4RF7 ARG 4.61538
50 2RAB FAD 4.61538
51 2GFD RDA 4.66102
52 2Q7D ANP 4.91329
53 5M37 9SZ 5.21739
54 3W8X FAD 5.38462
55 3W8X FTK 5.38462
56 1MID LAP 5.49451
57 1DTL BEP 5.59006
58 5OF9 ANP 5.64103
59 1LSH PLD 5.64103
60 3AQT RCO 5.71429
61 3FSY SCA 5.72289
62 4X1Z FUC GAL NDG 5.72289
63 1BGQ RDC 5.77778
64 1ID0 ANP 5.92105
65 4TV1 36M 5.9761
66 3OZ2 FAD 6.15385
67 1Q19 SSC 6.15385
68 5EK3 5PK 6.66667
69 5IDM ANP 6.70391
70 2AG4 OLA 6.70732
71 2AG4 LP3 6.70732
72 3QFA FAD 6.89655
73 4L2I NAD 6.93642
74 4L2I FAD 6.93642
75 3ZLR X0B 6.96203
76 5WL1 CUY 7.07071
77 5WL1 D3D 7.07071
78 5C9J DAO 7.07071
79 4LY9 S6P 7.69231
80 4LY9 1YY 7.69231
81 3EHG ATP 7.8125
82 5IXH OTP 8.07453
83 1EX7 5GP 8.60215
84 5XJD 87L 8.63636
85 4WGF HX2 9.26829
86 1YC4 43P 9.4697
87 1Y8O ADP 10.9375
88 1B63 ANP 11.1111
89 3H4L ANP 11.7166
90 5F5R ANP 11.7949
91 1M48 FRG 12.0301
92 5Y3N 8MF 12.0513
93 3K60 ADP 12.1076
94 5JXZ ISJ 12.3077
95 5JXZ ISC 12.3077
96 5EEH P9P 12.3077
97 4B7P 9UN 13.0435
98 2YI0 YI0 13.1004
99 3L9R L9R 13.2653
100 5UC4 83S 13.6364
101 1RM6 FAD 13.6646
102 1I58 ADP 14.2857
103 1I58 ACP 14.2857
104 2IOR ADP 14.4681
105 4BIX ADP 15.1007
106 4IN9 SER TRP PHE PRO 18.0723
107 3D36 ADP 19.5652
108 1TID ATP 19.8529
109 5IXK 6EW 21.0526
110 1TH8 ADP 22.7586
111 3JUQ AKD 24.3243
112 3JUQ AJD 24.3243
113 2XCM ADP 25
Pocket No.: 2; Query (leader) PDB : 4HY1; Ligand: 19X; Similar sites found with APoc: 31
This union binding pocket(no: 2) in the query (biounit: 4hy1.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1G27 BB1 None
2 1WKR IVA VAL VAL STA ALA STA 1.76471
3 5W4W 9WG 2.41692
4 5VN0 NAI 2.50965
5 5K0A FAD 3.0303
6 2II3 CAO 3.05344
7 4ZL4 4PK 3.07692
8 1N5D NDP 3.125
9 5IXG OTP 3.5503
10 6CAY ERG 3.5503
11 2O4N TPV 4.0404
12 4F07 FAD 4.21053
13 5WQP NAP 4.2735
14 4C12 ADP 4.35897
15 3ND6 ATP 4.67836
16 2XMY CDK 5.03356
17 4Q9N NAI 5.36913
18 2BTO GTP 7.40741
19 3WXB NDP 7.52688
20 2Y91 98J 7.54717
21 5HVA DUP 7.85714
22 3KP6 SAL 8.60927
23 3GKJ HC3 8.62069
24 5O1I 9GH 9.58904
25 4ZUL UN1 9.74359
26 1VLH PNS 10.4046
27 3KA2 2NC 11.33
28 1Q1Y BB2 12.5654
29 1N4H REA 14.6718
30 5O0B 9FE 18.5185
31 1GR0 NAD 20.436
APoc FAQ
Feedback