Receptor
PDB id Resolution Class Description Source Keywords
4HGP 1.8 Å EC: 3.1.3.45 CRYSTAL STRUCTURE OF 2-KETO-3-DEOXYOCTULOSONATE 8-PHOSPHATE PHOSPHOHYDROLASE FROM HAEMOPHILUS INFLUENZAE IN COMPLEX WITT RANSITION STATE MIMIC HAEMOPHILUS INFLUENZAE ROSSMANN FOLD PHOSPHOHYDROYLASE HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE DIVERGENCE OF SUBSTRATE SP AND BIOLOGICAL FUNCTION WITHIN HAD PHOSPHATASES IN LIPOPOLYSACCHARIDE AND SIALIC ACID BIOSYNTHESIS. BIOCHEMISTRY V. 52 5372 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
VN4 A:202;
Invalid;
none;
submit data
98.94 O3 V [O-][...
KDO A:203;
Valid;
none;
submit data
238.192 C8 H14 O8 C1[C@...
MG A:201;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HGP 1.8 Å EC: 3.1.3.45 CRYSTAL STRUCTURE OF 2-KETO-3-DEOXYOCTULOSONATE 8-PHOSPHATE PHOSPHOHYDROLASE FROM HAEMOPHILUS INFLUENZAE IN COMPLEX WITT RANSITION STATE MIMIC HAEMOPHILUS INFLUENZAE ROSSMANN FOLD PHOSPHOHYDROYLASE HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE DIVERGENCE OF SUBSTRATE SP AND BIOLOGICAL FUNCTION WITHIN HAD PHOSPHATASES IN LIPOPOLYSACCHARIDE AND SIALIC ACID BIOSYNTHESIS. BIOCHEMISTRY V. 52 5372 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4HGP - KDO C8 H14 O8 C1[C@H]([C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4HGP - KDO C8 H14 O8 C1[C@H]([C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4UMD - CIT C6 H8 O7 C(C(=O)O)C....
2 4UME - KDO C8 H14 O8 C1[C@H]([C....
3 4UMF - KDO C8 H14 O8 C1[C@H]([C....
4 3I6B - KDO C8 H14 O8 C1[C@H]([C....
5 4HGP - KDO C8 H14 O8 C1[C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KDO; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 KDO 1 1
2 KDN 0.64 0.96875
3 KDM 0.64 0.96875
4 KDE 0.467742 0.864865
5 SLB 0.435484 0.704545
6 SIA 0.435484 0.704545
7 KDF 0.428571 0.833333
8 KDO KDO KDO 0.422535 0.8
9 NGE 0.421875 0.688889
10 NGC 0.421875 0.688889
11 42D 0.409091 0.645833
12 18D 0.409091 0.673913
Similar Ligands (3D)
Ligand no: 1; Ligand: KDO; Similar ligands found: 220
No: Ligand Similarity coefficient
1 XH2 0.9235
2 DNC 0.9141
3 HLD 0.9134
4 5ZZ 0.9126
5 SBI 0.9049
6 TSA 0.9039
7 AMG 0.9032
8 CRB 0.9020
9 0GY 0.9018
10 0GZ 0.9017
11 5UK 0.8999
12 FA6 0.8984
13 MBG 0.8964
14 SR4 0.8962
15 PDC 0.8959
16 FSW 0.8952
17 NZ3 0.8950
18 091 0.8948
19 GLY ASP 0.8943
20 CBF 0.8942
21 NQM 0.8936
22 M5N 0.8928
23 1PL 0.8928
24 5NS 0.8922
25 XQB 0.8919
26 OTD 0.8917
27 1N4 0.8911
28 TQU 0.8906
29 EDM 0.8897
30 JR2 0.8897
31 7WR 0.8893
32 Q7A 0.8893
33 5WY 0.8891
34 7A2 0.8889
35 8VE 0.8887
36 7ZE 0.8880
37 HMQ 0.8879
38 4XY 0.8878
39 41K 0.8874
40 ALA LEU 0.8872
41 CIT 0.8866
42 GLY LEU 0.8865
43 4KL 0.8864
44 NZ2 0.8861
45 ICT 0.8860
46 FWB 0.8854
47 DNF 0.8850
48 8VN 0.8848
49 NTZ 0.8846
50 6R8 0.8841
51 9X5 0.8840
52 4WK 0.8838
53 MUR 0.8837
54 NLA 0.8829
55 LT3 0.8829
56 SXS 0.8826
57 8GK 0.8824
58 2ZQ 0.8823
59 ADA 0.8821
60 7A3 0.8816
61 JKZ 0.8812
62 HCA 0.8812
63 HHT 0.8811
64 UAN 0.8808
65 OKM 0.8803
66 FBG 0.8802
67 AEZ 0.8801
68 C2Y 0.8801
69 GTL 0.8800
70 AIN 0.8800
71 772 0.8796
72 MVL 0.8795
73 FLC 0.8794
74 20J 0.8793
75 D07 0.8793
76 NCD 0.8788
77 N88 0.8788
78 GIM 0.8783
79 IPT 0.8779
80 HTP 0.8773
81 ATH 0.8771
82 GLA 0.8771
83 8XQ 0.8766
84 2CG 0.8765
85 PX7 0.8765
86 2BQ 0.8765
87 PRE 0.8765
88 K2P 0.8759
89 EEO 0.8757
90 7ZC 0.8756
91 SYR 0.8753
92 9FQ 0.8748
93 87L 0.8747
94 692 0.8745
95 40H 0.8743
96 1AL 0.8742
97 I6G 0.8742
98 42C 0.8740
99 QPR 0.8740
100 MIG 0.8738
101 ISJ 0.8736
102 FHN 0.8735
103 GAL 0.8735
104 S3P 0.8734
105 KFH 0.8733
106 7FF 0.8731
107 1Z8 0.8731
108 GTC 0.8728
109 64C 0.8728
110 INE 0.8721
111 2SX 0.8716
112 4AV 0.8715
113 2MN 0.8714
114 II6 0.8714
115 67X 0.8712
116 IAC 0.8709
117 SRO 0.8709
118 8WQ 0.8708
119 60Q 0.8707
120 6VD 0.8700
121 MHK 0.8700
122 KAI 0.8700
123 X8D 0.8700
124 6BL 0.8700
125 HA7 0.8700
126 ZZ8 0.8700
127 PFL 0.8697
128 GTR 0.8696
129 AKH 0.8696
130 XQK 0.8694
131 FDK 0.8693
132 FH2 0.8692
133 GV9 0.8691
134 K99 0.8688
135 F12 0.8688
136 VK3 0.8687
137 KYA 0.8682
138 DJN 0.8682
139 KO2 0.8680
140 5VJ 0.8679
141 AH8 0.8676
142 CCB 0.8675
143 CKU 0.8673
144 M3Q 0.8672
145 NVU 0.8672
146 4VS 0.8670
147 3R9 0.8667
148 MYI 0.8667
149 B2Y 0.8666
150 MYT 0.8664
151 MMA 0.8664
152 7I2 0.8664
153 SBK 0.8662
154 3E2 0.8662
155 MNP 0.8661
156 8WZ 0.8660
157 PD2 0.8660
158 Q71 0.8655
159 JF4 0.8654
160 5OF 0.8651
161 HS7 0.8647
162 F52 0.8646
163 4ME 0.8646
164 TNF 0.8646
165 F69 0.8643
166 GOX 0.8642
167 LDR 0.8642
168 9AP 0.8642
169 LFR 0.8642
170 94E 0.8640
171 KIF 0.8638
172 MQB 0.8637
173 JAA 0.8634
174 IBM 0.8632
175 NBB 0.8632
176 QM1 0.8630
177 2LY 0.8627
178 MFU 0.8626
179 IOS 0.8623
180 X6X 0.8621
181 0UT 0.8621
182 FOT 0.8620
183 ZME 0.8617
184 W8G 0.8615
185 49O 0.8614
186 EY7 0.8613
187 NLG 0.8611
188 MN9 0.8610
189 TRA 0.8610
190 YTZ 0.8610
191 LT8 0.8605
192 OMD 0.8604
193 LEL 0.8604
194 V6F 0.8604
195 GAF 0.8603
196 49N 0.8599
197 DQA 0.8596
198 QVK 0.8591
199 AOZ 0.8590
200 KED 0.8586
201 TRC 0.8583
202 TNL 0.8581
203 NID 0.8580
204 GLC 0.8580
205 MCO 0.8576
206 1X7 0.8575
207 TSR 0.8574
208 QAT 0.8569
209 H6B 0.8562
210 O2A 0.8561
211 SFU 0.8560
212 RES 0.8560
213 AOR 0.8554
214 64E 0.8553
215 7CT 0.8553
216 5NE 0.8540
217 HNQ 0.8533
218 H62 0.8516
219 2V0 0.8516
220 EMZ 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HGP; Ligand: KDO; 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: 4hgp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4HGP; Ligand: KDO; 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: 4hgp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4HGP; Ligand: KDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4hgp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4HGP; Ligand: KDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4hgp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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