Receptor
PDB id Resolution Class Description Source Keywords
4UFZ 2.33 Å EC: 6.5.1.2 SYNTHESIS OF NOVEL NAD DEPENDANT DNA LIGASE INHIBITORS VIA N CROSS-COUPLING: DEVELOPMENT OF SAR AND RESISTANCE STUDIES HAEMOPHILUS INFLUENZAE LIGASE
Ref.: NEGISHI CROSS-COUPLING ENABLED SYNTHESIS OF NOVEL NAD(+)-DEPENDENT DNA LIGASE INHIBITORS AND SAR DEVE BIOORG.MED.CHEM.LETT. V. 25 5172 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IA7 A:1318;
 Valid;
 none;
 submit data
325.392 C15 H15 N7 S CC(C)...
IWH A:1319;
 Valid;
 none;
 submit data
256.3 C15 H16 N2 O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PN1 2 Å EC: 6.5.1.2 NOVEL BACTERIAL NAD+-DEPENDENT DNA LIGASE INHIBITORS WITH BR SPECTRUM POTENCY AND ANTIBACTERIAL EFFICACY IN VIVO HAEMOPHILUS INFLUENZAE ATP GRASP FOLD LIGASE DNA BACTERIA LIGASE-LIGASE INHIBITCOMPLEX
Ref.: NOVEL BACTERIAL NAD+-DEPENDENT DNA LIGASE INHIBITOR BROAD-SPECTRUM ACTIVITY AND ANTIBACTERIAL EFFICACY ANTIMICROB.AGENTS CHEMOTHER. V. 55 1088 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3PN1 Ki = 110 nM IVH C14 H21 N5 O4 S CCCCSc1nc(....
2 4UFZ - IWH C15 H16 N2 O2 Cc1ccc(c(c....
3 3UQ8 Kd = 45 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3PN1 Ki = 110 nM IVH C14 H21 N5 O4 S CCCCSc1nc(....
2 4UFZ - IWH C15 H16 N2 O2 Cc1ccc(c(c....
3 3UQ8 Kd = 45 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TA8 - NMN C11 H16 N2 O8 P c1cc(c[n+]....
2 4LH7 ic50 = 34 uM 1X8 C9 H8 N4 O2 S c1c2c(c(cn....
3 4LH6 ic50 = 77 uM 1X7 C8 H6 Br N3 O S c1c2c(c(cn....
4 5FPO - 10L C7 H7 N3 c1cc2cn[nH....
5 5FPR - LGA C4 H5 N3 c1cnc(nc1)....
6 4CC6 ic50 = 0.23 uM L5Y C14 H12 F3 N5 O c1cncc2c1c....
7 4CC5 Kd = 38 uM L5V C6 H4 Cl N5 c1c(nc(cn1....
8 4GLW Kd = 0.8 uM 0XT C8 H10 N6 O Cc1c(nc2c(....
9 3PN1 Ki = 110 nM IVH C14 H21 N5 O4 S CCCCSc1nc(....
10 4UFZ - IWH C15 H16 N2 O2 Cc1ccc(c(c....
11 3UQ8 Kd = 45 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IA7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IA7 1 1
Ligand no: 2; Ligand: IWH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IWH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: IA7; Similar ligands found: 13
No: Ligand Similarity coefficient
1 KB8 0.9016
2 0CV 0.8868
3 2BZ 0.8771
4 ZO9 0.8732
5 6FV 0.8694
6 MC 0.8669
7 4PX 0.8651
8 M2N 0.8649
9 1M1 0.8603
10 QVK 0.8573
11 VGC 0.8551
12 P1T 0.8540
13 YGL 0.8536
Ligand no: 2; Ligand: IWH; Similar ligands found: 141
No: Ligand Similarity coefficient
1 N1Y 0.9436
2 ZKW 0.9391
3 QTS 0.9366
4 IM4 0.9357
5 AX8 0.9347
6 RK4 0.9297
7 I0D 0.9241
8 QTV 0.9227
9 FVY 0.9222
10 536 0.9221
11 3AK 0.9175
12 VJJ 0.9170
13 URI 0.9162
14 FT3 0.9140
15 FT1 0.9137
16 FT2 0.9129
17 8P3 0.9087
18 531 0.9082
19 TCL 0.9075
20 7VY 0.9041
21 TH4 0.9020
22 1TD 0.9018
23 5OU 0.9002
24 69K 0.9000
25 ON1 0.8995
26 B4L 0.8992
27 L5D 0.8991
28 WCU 0.8979
29 F0C 0.8975
30 FB4 0.8974
31 JA3 0.8954
32 0OO 0.8953
33 TMP 0.8953
34 IMV 0.8948
35 9X3 0.8948
36 PW1 0.8947
37 IMQ 0.8932
38 43F 0.8922
39 BC3 0.8917
40 LI4 0.8907
41 CTN 0.8904
42 ELH 0.8899
43 TCW 0.8891
44 4EU 0.8886
45 CIW 0.8885
46 VIB 0.8885
47 A7M 0.8882
48 IQQ 0.8879
49 FNA 0.8877
50 27M 0.8872
51 H5E 0.8870
52 FLF 0.8870
53 LM7 0.8859
54 J47 0.8850
55 O2Q 0.8850
56 HHV 0.8848
57 4P8 0.8845
58 CD9 0.8843
59 Y3J 0.8831
60 ADN 0.8831
61 7W7 0.8828
62 P1Y 0.8818
63 KUP 0.8815
64 0QX 0.8814
65 DCZ 0.8814
66 C0Y 0.8806
67 TCC 0.8805
68 DYZ 0.8803
69 U5P 0.8801
70 0QV 0.8798
71 YUG 0.8790
72 7Z9 0.8781
73 94M 0.8779
74 JE7 0.8777
75 C6Z 0.8777
76 2L1 0.8776
77 Q2S 0.8774
78 4VT 0.8774
79 PIR 0.8773
80 1OX 0.8767
81 UNM 0.8765
82 ZYW 0.8760
83 UMP 0.8750
84 U 0.8750
85 NOS 0.8744
86 50R 0.8740
87 ARJ 0.8738
88 GZT 0.8738
89 XYS XYS 0.8735
90 U4S 0.8731
91 R9G 0.8728
92 9W7 0.8726
93 2N0 0.8724
94 1OQ 0.8722
95 3RP 0.8718
96 DCN 0.8714
97 7WD 0.8708
98 MTM 0.8704
99 MQS 0.8699
100 AX4 0.8695
101 DCM 0.8693
102 E3Y 0.8687
103 6J3 0.8687
104 DJL 0.8681
105 AV4 0.8678
106 TOP 0.8675
107 CDQ 0.8672
108 1U7 0.8668
109 5E4 0.8666
110 UI2 0.8661
111 K10 0.8661
112 4WF 0.8660
113 CMU 0.8655
114 U3S 0.8650
115 DBM 0.8640
116 C5Q 0.8639
117 ID8 0.8639
118 UP6 0.8637
119 MBY 0.8622
120 50Q 0.8621
121 JCQ 0.8620
122 2OH 0.8614
123 8OB 0.8613
124 5R9 0.8612
125 5JT 0.8608
126 NNR 0.8603
127 TI7 0.8601
128 B1T 0.8597
129 8OE 0.8595
130 CW6 0.8595
131 5AV 0.8592
132 Q4G 0.8585
133 AUV 0.8585
134 ZEA 0.8585
135 47N 0.8581
136 AMP 0.8576
137 JMQ 0.8576
138 AGV 0.8574
139 8RK 0.8564
140 9W5 0.8557
141 QC1 0.8541
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PN1; Ligand: IVH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3pn1.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback