Receptor
PDB id Resolution Class Description Source Keywords
4N9A 1.9 Å EC: 2.7.7.7 E. COLI SLIDING CLAMP IN COMPLEX WITH (R)-6-CHLORO-2,3,4,9-T 1H-CARBAZOLE-1-CARBOXYLIC ACID ESCHERICHIA COLI POLIII BETA SLIDING CLAMP DNAN TRANSFERASE-TRANSFERASE INCOMPLEX
Ref.: DISCOVERY OF LEAD COMPOUNDS TARGETING THE BACTERIAL CLAMP USING A FRAGMENT-BASED APPROACH. J.MED.CHEM. V. 57 2799 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:402;
B:401;
B:403;
A:403;
A:401;
Invalid;
Part of Protein;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:407;
A:408;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
2J2 A:404;
Valid;
none;
Ki = 64 uM
249.693 C13 H12 Cl N O2 c1cc2...
PG4 A:402;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
PEG A:405;
A:406;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K3P 2.15 Å EC: 2.7.7.7 E. COLI SLIDING CLAMP IN COMPLEX WITH ACQLALF ESCHERICHIA COLI E. COLI SLIDING CLAMP TRANSFERASE
Ref.: STRUCTURAL AND THERMODYNAMIC DISSECTION OF LINEAR M RECOGNITION BY THE E. COLI SLIDING CLAMP J.MED.CHEM. V. 56 8665 2013
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4MJR Ki = 283 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 4N94 - 2HO C7 H5 F2 N O c1cc(c(cc1....
3 4N98 Ki = 280 uM 4FC C13 H9 F O2 c1cc(ccc1c....
4 4N95 - 2HQ C8 H4 Cl N O2 c1cc2c(cc1....
5 4MJQ Ki = 193 uM 27R C15 H12 Br N O3 c1cc(c(c(c....
6 3D1E - THR LEU MET THR GLY GLN LEU GLY LEU PHE n/a n/a
7 6FVM - ACE GLN ALC ASP LEU PHE n/a n/a
8 3D1G Ki ~ 10 uM 322 C14 H13 Br2 N O5 S2 CCOc1cc(c(....
9 4K3O Kd = 36.7 uM ACE GLN ALA ASP LEU PHE n/a n/a
10 4K3L ic50 = 1.1 mM ACE LEU PHE n/a n/a
11 4N9A Ki = 64 uM 2J2 C13 H12 Cl N O2 c1cc2c(cc1....
12 4K3K ic50 = 4.44 mM SFK C15 H21 N O3 CC(C)CCC(=....
13 3D1F - SER GLU GLN VAL GLU LEU GLU PHE ASP 323 n/a n/a
14 4K3M Kd = 281.2 uM ALA LEU ASP LEU PHE n/a n/a
15 4K3R Kd = 259.1 uM ACE GLN LEU ASP LEU ALA n/a n/a
16 4K3Q Kd = 115.1 uM ACE GLN LEU ASP ALA PHE n/a n/a
17 4K3P Kd = 1.6 uM ACE GLN LEU ALA LEU PHE n/a n/a
18 4N99 Ki = 216 uM 2J1 C13 H12 Cl N O2 c1c2c(cc(c....
19 4MJP Ki = 131 uM 27O C19 H22 O2 C[C@H](c1c....
20 6FVL - ACE GLN ALC ASP LEU PHE n/a n/a
21 4N96 - 6NI C7 H5 N3 O2 c1cc2cn[nH....
22 4N97 - 2HU C8 H6 N2 O2 c1cc2c(cc[....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4MJR Ki = 283 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 4N94 - 2HO C7 H5 F2 N O c1cc(c(cc1....
3 4N98 Ki = 280 uM 4FC C13 H9 F O2 c1cc(ccc1c....
4 4N95 - 2HQ C8 H4 Cl N O2 c1cc2c(cc1....
5 4MJQ Ki = 193 uM 27R C15 H12 Br N O3 c1cc(c(c(c....
6 3D1E - THR LEU MET THR GLY GLN LEU GLY LEU PHE n/a n/a
7 6FVM - ACE GLN ALC ASP LEU PHE n/a n/a
8 3D1G Ki ~ 10 uM 322 C14 H13 Br2 N O5 S2 CCOc1cc(c(....
9 4K3O Kd = 36.7 uM ACE GLN ALA ASP LEU PHE n/a n/a
10 4K3L ic50 = 1.1 mM ACE LEU PHE n/a n/a
11 4N9A Ki = 64 uM 2J2 C13 H12 Cl N O2 c1cc2c(cc1....
12 4K3K ic50 = 4.44 mM SFK C15 H21 N O3 CC(C)CCC(=....
13 3D1F - SER GLU GLN VAL GLU LEU GLU PHE ASP 323 n/a n/a
14 4K3M Kd = 281.2 uM ALA LEU ASP LEU PHE n/a n/a
15 4K3R Kd = 259.1 uM ACE GLN LEU ASP LEU ALA n/a n/a
16 4K3Q Kd = 115.1 uM ACE GLN LEU ASP ALA PHE n/a n/a
17 4K3P Kd = 1.6 uM ACE GLN LEU ALA LEU PHE n/a n/a
18 4N99 Ki = 216 uM 2J1 C13 H12 Cl N O2 c1c2c(cc(c....
19 4MJP Ki = 131 uM 27O C19 H22 O2 C[C@H](c1c....
20 6FVL - ACE GLN ALC ASP LEU PHE n/a n/a
21 4N96 - 6NI C7 H5 N3 O2 c1cc2cn[nH....
22 4N97 - 2HU C8 H6 N2 O2 c1cc2c(cc[....
23 4TSZ Kd = 99 nM ACE GLN ALC ASP LEU ZCL n/a n/a
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4MJR Ki = 283 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 4N94 - 2HO C7 H5 F2 N O c1cc(c(cc1....
3 4N98 Ki = 280 uM 4FC C13 H9 F O2 c1cc(ccc1c....
4 4N95 - 2HQ C8 H4 Cl N O2 c1cc2c(cc1....
5 4MJQ Ki = 193 uM 27R C15 H12 Br N O3 c1cc(c(c(c....
6 3D1E - THR LEU MET THR GLY GLN LEU GLY LEU PHE n/a n/a
7 6FVM - ACE GLN ALC ASP LEU PHE n/a n/a
8 3D1G Ki ~ 10 uM 322 C14 H13 Br2 N O5 S2 CCOc1cc(c(....
9 4K3O Kd = 36.7 uM ACE GLN ALA ASP LEU PHE n/a n/a
10 4K3L ic50 = 1.1 mM ACE LEU PHE n/a n/a
11 4N9A Ki = 64 uM 2J2 C13 H12 Cl N O2 c1cc2c(cc1....
12 4K3K ic50 = 4.44 mM SFK C15 H21 N O3 CC(C)CCC(=....
13 3D1F - SER GLU GLN VAL GLU LEU GLU PHE ASP 323 n/a n/a
14 4K3M Kd = 281.2 uM ALA LEU ASP LEU PHE n/a n/a
15 4K3R Kd = 259.1 uM ACE GLN LEU ASP LEU ALA n/a n/a
16 4K3Q Kd = 115.1 uM ACE GLN LEU ASP ALA PHE n/a n/a
17 4K3P Kd = 1.6 uM ACE GLN LEU ALA LEU PHE n/a n/a
18 4N99 Ki = 216 uM 2J1 C13 H12 Cl N O2 c1c2c(cc(c....
19 4MJP Ki = 131 uM 27O C19 H22 O2 C[C@H](c1c....
20 6FVL - ACE GLN ALC ASP LEU PHE n/a n/a
21 4N96 - 6NI C7 H5 N3 O2 c1cc2cn[nH....
22 4N97 - 2HU C8 H6 N2 O2 c1cc2c(cc[....
23 4TSZ Kd = 99 nM ACE GLN ALC ASP LEU ZCL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2J2; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 2J2 1 1
2 OCZ 0.754386 0.744186
3 4I5 0.645161 0.688889
Similar Ligands (3D)
Ligand no: 1; Ligand: 2J2; Similar ligands found: 166
No: Ligand Similarity coefficient
1 KW8 0.9444
2 WUB 0.9386
3 KWH 0.9268
4 KWQ 0.9254
5 F2W 0.9162
6 GNV 0.9152
7 5GV 0.9137
8 CNI 0.9126
9 MS0 0.9122
10 9KZ 0.9075
11 YZ9 0.9062
12 H2B 0.9062
13 V2Z 0.9062
14 HBI 0.9062
15 JTA 0.9059
16 AH9 0.9056
17 5TZ 0.9055
18 BGU 0.9047
19 EAE 0.9029
20 BZJ 0.9024
21 DNQ 0.9018
22 ZSP 0.8999
23 3N1 0.8982
24 49P 0.8974
25 2LW 0.8954
26 RBV 0.8953
27 ST1 0.8952
28 6FB 0.8948
29 JVQ 0.8933
30 GNJ 0.8932
31 GF4 0.8932
32 8EQ 0.8932
33 HRM 0.8906
34 ZME 0.8901
35 VM1 0.8900
36 AH3 0.8899
37 0LO 0.8891
38 XM5 0.8890
39 JHY 0.8881
40 X0W 0.8876
41 GNY 0.8876
42 V1T 0.8872
43 H4B 0.8871
44 6PB 0.8871
45 IQZ 0.8867
46 9R5 0.8859
47 8RK 0.8856
48 LDC 0.8854
49 URI 0.8848
50 QMR 0.8842
51 9CE 0.8840
52 NAG 0.8837
53 7FF 0.8836
54 78Y 0.8833
55 5V7 0.8826
56 6ZW 0.8825
57 TT4 0.8825
58 344 0.8821
59 NDG 0.8819
60 1ZC 0.8815
61 2B4 0.8810
62 8NX 0.8809
63 MMJ 0.8806
64 EV2 0.8803
65 LEL 0.8802
66 7AP 0.8795
67 6HO 0.8793
68 VXX 0.8793
69 JP2 0.8791
70 HBO 0.8789
71 GJP 0.8788
72 BQ2 0.8785
73 JG8 0.8783
74 GSY 0.8781
75 BIO 0.8781
76 LL1 0.8777
77 P4L 0.8776
78 2D2 0.8775
79 ZEC 0.8774
80 CK2 0.8774
81 8NB 0.8770
82 3QV 0.8769
83 GHM 0.8768
84 28A 0.8767
85 XDE 0.8762
86 2J1 0.8758
87 3D8 0.8755
88 N0Z 0.8750
89 TIA 0.8748
90 JXZ 0.8748
91 ADN 0.8739
92 S98 0.8733
93 DBS 0.8732
94 1VK 0.8731
95 GNM 0.8729
96 3C5 0.8726
97 BPY 0.8724
98 S60 0.8724
99 RKV 0.8723
100 DX1 0.8720
101 92O 0.8718
102 CSN 0.8718
103 H05 0.8717
104 HHS 0.8715
105 LUM 0.8714
106 PRL 0.8712
107 6X9 0.8712
108 795 0.8711
109 L22 0.8710
110 TXW 0.8709
111 X11 0.8704
112 GZV 0.8703
113 JYT 0.8699
114 VKE 0.8696
115 2K8 0.8695
116 3L1 0.8695
117 DPT 0.8694
118 1KP 0.8691
119 MXD 0.8691
120 2WU 0.8687
121 3Y7 0.8684
122 PH2 0.8683
123 6QF 0.8679
124 3ZB 0.8676
125 N88 0.8675
126 68A 0.8674
127 GC2 0.8664
128 JY4 0.8663
129 E1K 0.8661
130 549 0.8655
131 3VW 0.8654
132 NNV 0.8654
133 YKG 0.8653
134 BZE 0.8649
135 TCR 0.8649
136 LP8 0.8637
137 WS7 0.8630
138 EN1 0.8630
139 FQX 0.8625
140 S8A 0.8621
141 K7H 0.8618
142 LFQ 0.8615
143 GTV 0.8614
144 NRA 0.8612
145 GO1 0.8607
146 ANC 0.8607
147 3YQ 0.8605
148 CK1 0.8605
149 4V2 0.8605
150 EGR 0.8603
151 BPU 0.8599
152 K44 0.8598
153 TR4 0.8597
154 4I8 0.8597
155 PUE 0.8592
156 27B 0.8592
157 5GT 0.8590
158 6ME 0.8587
159 EVF 0.8579
160 ING 0.8571
161 833 0.8568
162 6SD 0.8565
163 CLI 0.8563
164 E7R 0.8562
165 AVR 0.8551
166 PMP 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K3P; Ligand: ACE GLN LEU ALA LEU PHE; 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: 4k3p.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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