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 2 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 2 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 922 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
Ligand no: 1; Ligand: KDO; Similar ligands found: 11
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 NGC 0.421875 0.688889
10 18D 0.409091 0.673913
11 42D 0.409091 0.645833
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HGP; Ligand: KDO; Similar sites found: 186
This union binding pocket(no: 1) in the query (biounit: 4hgp.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JGS SAL 0.00254 0.50373 None
2 3GD8 BOG 0.0009146 0.49811 None
3 4DN8 BMA 0.001365 0.47385 None
4 1C3M MAN MAN 0.0002759 0.46712 None
5 1UO4 PIH 0.01092 0.45804 None
6 1UFY MLI 0.004263 0.45037 None
7 3S9K CIT 0.03411 0.44815 None
8 3R51 MMA 0.01243 0.44717 None
9 1NU4 MLA 0.03983 0.42663 None
10 4NPT 017 0.005109 0.42554 None
11 2XRH NIO 0.02338 0.42037 None
12 2FPU HSO 0.02393 0.41987 None
13 3SJ0 DXC 0.02766 0.41674 None
14 3KPE TM3 0.02805 0.41131 None
15 2Q37 3AL 0.03748 0.40073 None
16 1ULE GLA GAL NAG 0.04125 0.40323 1.33333
17 3NOJ PYR 0.001173 0.46688 1.66667
18 3EF0 ALF 0.006864 0.43253 1.66667
19 4A3X LAT 0.02776 0.4285 1.66667
20 2EB5 OXL 0.02639 0.41259 1.66667
21 4HE2 AMP 0.000518 0.40304 1.66667
22 3QDV A2G 0.01176 0.44845 2.0979
23 3QDW A2G 0.01576 0.44167 2.0979
24 3QDT A2G GAL 0.03097 0.41982 2.0979
25 1C1L GAL BGC 0.04936 0.40415 2.18978
26 3PHQ KDO 0.009741 0.47737 2.22222
27 4ODV GP1 Z9M 0.01945 0.45237 2.22222
28 3VCA PRO 0.009809 0.42516 2.22222
29 4ODT GP1 Z9M 0.02798 0.41137 2.22222
30 3HQJ COA 0.006325 0.4022 2.30769
31 1LNX URI 0.00835 0.42581 2.46914
32 1FDJ G3P 0.00279 0.51782 2.77778
33 2VMD MBG 0.007006 0.46043 2.77778
34 3VPD BUA 0.0274 0.44736 2.77778
35 3TKA CTN 0.04859 0.41854 2.77778
36 3NJQ NJQ 0.0005102 0.4156 2.77778
37 4C1K PEP 0.02194 0.40703 2.77778
38 2Q09 DI6 0.01794 0.40663 2.77778
39 1LYX PGA 0.01002 0.40528 2.77778
40 1FDJ 13P 0.03154 0.40423 2.77778
41 3WUD GLC GAL 0.0243 0.42527 2.94118
42 2O66 FLC 0.02132 0.41213 2.96296
43 1H8G CHT 0.02993 0.4414 3.15789
44 1RYD GLC 0.004054 0.4514 3.33333
45 1FX8 BOG 0.0006926 0.4418 3.33333
46 2OWZ CIT 0.0003653 0.43483 3.33333
47 3U1T MLI 0.02658 0.4176 3.33333
48 1C3V PDC 0.01672 0.41702 3.33333
49 1YBH P22 0.009248 0.41471 3.33333
50 4AF5 CIT 0.03027 0.40972 3.33333
51 1RQH PYR 0.04024 0.40861 3.33333
52 2X0K PPV 0.02794 0.40446 3.33333
53 1Y42 TYR 0.02546 0.40413 3.33333
54 3I8T LBT 0.0006624 0.4748 3.65854
55 1BTN I3P 0.00825 0.48085 3.77358
56 4QGE 35O 0.00002821 0.58595 3.88889
57 1LDM OXM 0.00009545 0.49794 3.88889
58 2FGQ MLT 0.002042 0.46555 3.88889
59 4M7F BM3 0.001454 0.45962 3.88889
60 1NXJ TLA 0.0003366 0.45601 3.88889
61 3SBZ MLI 0.01143 0.4491 3.88889
62 1IZC PYR 0.0004103 0.43311 3.88889
63 2Q8H TF4 0.03079 0.42608 3.88889
64 1Y7P RIP 0.01768 0.42093 3.88889
65 3FPZ AHZ 0.0008527 0.41916 3.88889
66 1NXJ GLV 0.01237 0.41364 3.88889
67 1Y0L HAN 0.04281 0.42487 3.9823
68 3LST SAH 0.01028 0.4087 4.02299
69 1WKL ATP 0.004157 0.40889 4.37956
70 1YFZ IMP 0.01452 0.41986 4.39024
71 1LTH FBP 0.0007409 0.48644 4.44444
72 1Z42 HBA 0.009598 0.47275 4.44444
73 1W55 GPP 0.0005946 0.45392 4.44444
74 1Z5U CMP 0.001927 0.45061 4.44444
75 1LTH OXM 0.001755 0.445 4.44444
76 2ZE3 AKG 0.01116 0.42513 4.44444
77 1R37 ETX 0.01446 0.4251 4.44444
78 4M5P MLA 0.04452 0.4239 4.44444
79 1A8S PPI 0.004988 0.42371 4.44444
80 4KCT PYR 0.008086 0.42165 4.44444
81 1XX4 BAM 0.0238 0.40764 4.44444
82 4BPM GSH 0.0005484 0.41798 4.49438
83 1L5Y BEF 0.003623 0.4519 4.51613
84 1A5Z OXM 0.00005424 0.56062 5
85 4N69 SER 0.0009406 0.48152 5
86 4M51 BEZ 0.01772 0.43233 5
87 1A5Z FBP 0.0008075 0.43083 5
88 4LO6 SIA GAL 0.02037 0.42621 5
89 3O01 DXC 0.01508 0.4256 5
90 4JWX 1N4 0.01612 0.41304 5
91 2C5S AMP 0.01658 0.40812 5
92 2ZJ5 ADP 0.02754 0.40697 5
93 3CL7 HYN 0.002395 0.40066 5
94 5UGW GSH 0.01203 0.46824 5.14286
95 2BMK PDD 0.03491 0.40916 5.16432
96 1JAC AMG 0.02301 0.44001 5.26316
97 3FGZ BEF 0.01521 0.41722 5.46875
98 1GPJ CIT 0.002125 0.46472 5.55556
99 3IHB TRS 0.03385 0.45804 5.55556
100 1O9U ADZ 0.01094 0.45012 5.55556
101 3IHB GLU 0.006223 0.44879 5.55556
102 1TE2 PGA 0.0084 0.42567 5.55556
103 2QF7 COA 0.01263 0.40128 5.55556
104 3GM5 CIT 0.01143 0.42997 5.66038
105 1YOA FMN 0.04737 0.42965 5.66038
106 1UUY PPI 0.007425 0.45908 5.98802
107 2WOR 2AN 0.01813 0.4204 6
108 3EJ0 11X 0.0003398 0.49118 6.11111
109 3VOZ 04A 0.0002814 0.45649 6.11111
110 2XI7 XI7 0.02525 0.44574 6.11111
111 1P9B HDA 0.005002 0.44118 6.11111
112 2GN2 C5P 0.001895 0.42538 6.11111
113 1KC7 PPR 0.01969 0.42408 6.11111
114 5D6C 57S 0.04367 0.42104 6.11111
115 2J0W ASP 0.03353 0.41257 6.11111
116 3LIH RAF 0.004044 0.40933 6.11111
117 4AP9 1PS 0.004695 0.40351 6.11111
118 2HFK E4H 0.02943 0.4013 6.11111
119 1NME 159 0.004984 0.41733 6.16438
120 2FKA BEF 0.01244 0.42033 6.20155
121 2HVK TBA 0.000002407 0.60445 6.45161
122 2YD6 FLC 0.007697 0.47531 6.66667
123 5DRN 5CT 0.01158 0.45261 6.66667
124 1V5F FAD 0.0006707 0.44605 6.66667
125 1V5F TPP 0.0006707 0.44605 6.66667
126 3BLI PYR 0.00765 0.44437 6.66667
127 5DUB GLY 5GG GLY ALA 0.04363 0.41493 6.66667
128 1VBH PEP 0.02938 0.40566 6.66667
129 2F7C CCU 0.03643 0.40131 6.66667
130 1GVF PGH 0.02986 0.40101 6.66667
131 1JOT GAL A2G 0.004522 0.42776 6.76692
132 3O03 GCO 0.003019 0.47985 7.22222
133 3UBW 6SP 0.03689 0.43434 7.22222
134 4B9E FAH 0.01669 0.42763 7.22222
135 4WBD CIT 0.04175 0.41309 7.22222
136 2DUA OXL 0.003485 0.40814 7.22222
137 3PLN U5P 0.0263 0.40349 7.22222
138 2IZ1 ATR 0.04091 0.40341 7.22222
139 4C81 CDP 0.00444 0.4027 7.22222
140 2NZ2 ASP 0.0003374 0.48782 7.77778
141 4MOB ADP 0.002323 0.42408 7.77778
142 1HFA PIO 0.0001003 0.63396 8.33333
143 3A8U PLP 0.0009364 0.41391 8.33333
144 2JFV FLC 0.0406 0.40356 8.33333
145 4Q3F TLA 0.0001644 0.51745 8.54701
146 4G28 0W8 0.01079 0.41623 8.72483
147 3CBG FER 0.003022 0.47982 8.88889
148 1GJW GLC 0.03517 0.41154 8.88889
149 1Z6K OAA 0.01369 0.40555 9.21502
150 3NGU ADP 0.0122 0.40188 9.27152
151 1TV5 ORO 0.002411 0.42346 9.44444
152 2CW6 3HG 0.03741 0.42152 10
153 1TRD PGH 0.01441 0.40269 10
154 2J5S KTA 0.006477 0.40182 10
155 1NPL MAN 0.001186 0.47674 10.0917
156 1SC3 MLI 0.01031 0.44441 10.1124
157 1U5V ATP 0.00002509 0.62822 10.2564
158 1O51 ADP 0.0009745 0.41005 10.5263
159 1OIK AKG 0.02666 0.41238 10.5556
160 2NCD ADP 0.03713 0.40092 10.5556
161 2OFE NAG 0.03567 0.40628 10.5634
162 1I1Q TRP 0.007467 0.42314 11.1111
163 3EYK EYK 0.0009611 0.48108 11.6279
164 1Y1A GSH 0.004754 0.49633 11.6667
165 3F81 STT 0.0287 0.42772 11.6667
166 1V6A TRE 0.02383 0.40989 11.6667
167 2V5E SCR 0.01277 0.45427 11.8812
168 4E28 0MZ 0.008623 0.4303 12.2222
169 2RBK VN4 0.0000508 0.53881 12.7778
170 4EXO PYR 0.0164 0.43407 13.0137
171 2YIV YIV 0.02527 0.42439 13.3333
172 2YIV NBN 0.04621 0.40559 13.3333
173 3L6R MLI 0.01372 0.43184 14.4444
174 1RRC ADP 0.00251 0.40634 15
175 3B9Z CO2 0.0001739 0.5163 15.5556
176 1FNZ A2G 0.0006795 0.42565 16.6667
177 1UO5 PIH 0.04148 0.43306 17.6471
178 1HQL GLA MBG 0.02365 0.42013 17.7778
179 2Q1A 2KT 0.0005459 0.42889 18.8889
180 1H16 PYR 0.03063 0.42007 18.8889
181 1L7P SEP 0.004934 0.42514 24.4444
182 1L7N ALF 0.0001426 0.40088 24.4444
183 1L7N AF3 0.0000467 0.40088 24.4444
184 4PNO U5P 0.004571 0.41882 30.5556
185 2V9M CIT 0.005292 0.4249 33.8889
186 3E81 SLB 0.00006048 0.5325 48.7805
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