Receptor
PDB id Resolution Class Description Source Keywords
2I80 2.19 Å EC: 6.3.2.4 ALLOSTERIC INHIBITION OF STAPHYLOCOCCUS AUREUS D-ALANINE:D-A LIGASE REVEALED BY CRYSTALLOGRAPHIC STUDIES STAPHYLOCOCCUS AUREUS PROTEIN-INHIBITOR COMPLEX LIGASE
Ref.: ALLOSTERIC INHIBITION OF STAPHYLOCOCCUS AUREUS D-ALANINE:D-ALANINE LIGASE REVEALED BY CRYSTALLOGRA STUDIES. PROC.NATL.ACAD.SCI.USA V. 103 15178 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G1L A:400;
B:400;
Valid;
Valid;
none;
none;
Ki = 4 uM
279.686 C12 H13 Cl F3 N O CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2I80 2.19 Å EC: 6.3.2.4 ALLOSTERIC INHIBITION OF STAPHYLOCOCCUS AUREUS D-ALANINE:D-A LIGASE REVEALED BY CRYSTALLOGRAPHIC STUDIES STAPHYLOCOCCUS AUREUS PROTEIN-INHIBITOR COMPLEX LIGASE
Ref.: ALLOSTERIC INHIBITION OF STAPHYLOCOCCUS AUREUS D-ALANINE:D-ALANINE LIGASE REVEALED BY CRYSTALLOGRA STUDIES. PROC.NATL.ACAD.SCI.USA V. 103 15178 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2I80 Ki = 4 uM G1L C12 H13 Cl F3 N O CC(C)(CCl)....
2 2I8C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3N8D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2I80 Ki = 4 uM G1L C12 H13 Cl F3 N O CC(C)(CCl)....
2 2I8C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3N8D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2I80 Ki = 4 uM G1L C12 H13 Cl F3 N O CC(C)(CCl)....
2 2I8C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3N8D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 5BPF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 5C1O - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
6 5BPH - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 5C1P - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 6U1I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 6U1H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 6U1J - DAL C3 H7 N O2 C[C@H](C(=....
11 6U1K - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 6U1F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 6U1D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
14 6U1E - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 6U1G - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 1EHI - PHY C6 H15 N O7 P2 C[C@@H](C[....
17 1IOW - PHY C6 H15 N O7 P2 C[C@@H](C[....
18 1IOV - POB C6 H15 N O8 P2 CC[C@H](C(....
19 2DLN - PHY C6 H15 N O7 P2 C[C@@H](C[....
20 4L1K - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
21 4ME6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: G1L; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 G1L 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: G1L; Similar ligands found: 183
No: Ligand Similarity coefficient
1 BIH 0.9388
2 8EU 0.9266
3 A5Q 0.9218
4 EZL 0.9172
5 S62 0.9158
6 NY4 0.9147
7 GJG 0.9137
8 6P3 0.9117
9 1EB 0.9113
10 IS2 0.9100
11 BX4 0.9099
12 JL7 0.9088
13 VGS 0.9079
14 A26 0.9071
15 ZTW 0.9059
16 FBC 0.9056
17 72D 0.9028
18 PQM 0.9012
19 LWA 0.9007
20 LO1 0.8989
21 72G 0.8966
22 RYY 0.8964
23 8V8 0.8959
24 120 0.8957
25 NDD 0.8948
26 CR4 0.8935
27 G2V 0.8932
28 4FC 0.8928
29 LR8 0.8927
30 124 0.8910
31 397 0.8909
32 OLU 0.8908
33 801 0.8907
34 PIC 0.8906
35 0F3 0.8905
36 LC1 0.8897
37 JMG 0.8884
38 PTR 0.8881
39 0UL 0.8880
40 M28 0.8874
41 DT7 0.8873
42 BC5 0.8869
43 D25 0.8865
44 U55 0.8865
45 VFM 0.8863
46 5OR 0.8860
47 121 0.8857
48 RYV 0.8848
49 B15 0.8847
50 4UM 0.8846
51 4AF 0.8845
52 6DH 0.8842
53 LZ4 0.8831
54 833 0.8830
55 72E 0.8830
56 9NB 0.8830
57 5M2 0.8822
58 122 0.8821
59 109 0.8819
60 613 0.8819
61 RSV 0.8817
62 BMZ 0.8817
63 VFJ 0.8809
64 5TU 0.8801
65 VC3 0.8800
66 KHP 0.8795
67 7EH 0.8794
68 TID 0.8793
69 AD6 0.8791
70 6T5 0.8791
71 PTB 0.8787
72 MKN 0.8784
73 6H2 0.8783
74 WW3 0.8781
75 TEF 0.8776
76 0LA 0.8773
77 5VU 0.8772
78 2P3 0.8766
79 QBP 0.8765
80 JCZ 0.8765
81 J2N 0.8763
82 D26 0.8761
83 3VS 0.8761
84 PQS 0.8756
85 ESJ 0.8756
86 BON 0.8756
87 LOT 0.8753
88 4CN 0.8752
89 7N8 0.8751
90 6SD 0.8751
91 5TT 0.8750
92 5SJ 0.8747
93 SJK 0.8739
94 WV7 0.8739
95 D9Z 0.8738
96 C4E 0.8729
97 4MB 0.8727
98 245 0.8726
99 HNT 0.8726
100 7FZ 0.8725
101 KLE 0.8722
102 BFL 0.8720
103 3W6 0.8711
104 3W3 0.8711
105 C0V 0.8707
106 Q9T 0.8706
107 MR4 0.8703
108 4NP 0.8702
109 WA1 0.8702
110 PIQ 0.8701
111 2L1 0.8700
112 S45 0.8699
113 1Q1 0.8699
114 PNA 0.8696
115 3VQ 0.8695
116 JAH 0.8693
117 5TO 0.8686
118 J1K 0.8686
119 NFZ 0.8685
120 2J1 0.8683
121 MR5 0.8683
122 1XS 0.8680
123 8D6 0.8680
124 S0D 0.8679
125 CX6 0.8676
126 20N 0.8672
127 CT0 0.8665
128 7G0 0.8665
129 68B 0.8661
130 5E5 0.8660
131 JTK 0.8660
132 PNP 0.8654
133 SWX 0.8652
134 0DF 0.8647
135 6C9 0.8647
136 0NJ 0.8644
137 MR6 0.8643
138 J3B 0.8642
139 EST 0.8627
140 NPX 0.8627
141 SNV 0.8625
142 AVX 0.8625
143 IJ6 0.8623
144 17M 0.8622
145 M4N 0.8621
146 NPS 0.8618
147 6DQ 0.8617
148 WCU 0.8617
149 RZ0 0.8617
150 EAT 0.8616
151 C5F 0.8613
152 JA5 0.8612
153 JBZ 0.8610
154 RYJ 0.8608
155 G14 0.8607
156 2OX 0.8604
157 108 0.8602
158 47X 0.8596
159 7G2 0.8592
160 1OT 0.8588
161 6QT 0.8583
162 5SD 0.8582
163 4AU 0.8581
164 STV 0.8575
165 0OO 0.8572
166 2JX 0.8572
167 A8D 0.8571
168 IBP 0.8571
169 T1N 0.8567
170 ZZA 0.8562
171 AON 0.8562
172 JTE 0.8551
173 2D2 0.8548
174 VFG 0.8547
175 1HP 0.8543
176 5H6 0.8542
177 ZEC 0.8541
178 4FE 0.8537
179 RDV 0.8534
180 F40 0.8530
181 YZ9 0.8527
182 FLP 0.8517
183 MI2 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2I80; Ligand: G1L; 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: 2i80.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2I80; Ligand: G1L; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2i80.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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