Receptor
PDB id Resolution Class Description Source Keywords
2DUA 2 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF PHOSPHONOPYRUVATE HYDROLASE COMPLEX WIT AND MG++ VARIOVORAX SP. PHOSPHONOPYRUVATE HYDROLASE PHOSPHONOPYRUVATE PHOSPHORUS-CBOND CLEAVAGE PEP MUTASE/ISOCITRATE LYASE SUPERFAMILY HYD
Ref.: STRUCTURE AND KINETICS OF PHOSPHONOPYRUVATE HYDROLA VORIOVORAX SP. PAL2: NEW INSIGHT INTO THE DIVERGENC CATALYSIS WITHIN THE PEP MUTASE/ISOCITRATE LYASE SU BIOCHEMISTRY V. 45 11491 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:548;
A:549;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
MG A:292;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NA A:314;
Part of Protein;
none;
submit data
22.99 Na [Na+]
OXL A:291;
Valid;
none;
Ki = 2 mM
88.019 C2 O4 C(=O)...
XYS A:293;
Invalid;
none;
submit data
150.13 C5 H10 O5 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DUA 2 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF PHOSPHONOPYRUVATE HYDROLASE COMPLEX WIT AND MG++ VARIOVORAX SP. PHOSPHONOPYRUVATE HYDROLASE PHOSPHONOPYRUVATE PHOSPHORUS-CBOND CLEAVAGE PEP MUTASE/ISOCITRATE LYASE SUPERFAMILY HYD
Ref.: STRUCTURE AND KINETICS OF PHOSPHONOPYRUVATE HYDROLA VORIOVORAX SP. PAL2: NEW INSIGHT INTO THE DIVERGENC CATALYSIS WITHIN THE PEP MUTASE/ISOCITRATE LYASE SU BIOCHEMISTRY V. 45 11491 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 2DUA Ki = 2 mM OXL C2 O4 C(=O)(C(=O....
2 2HJP - PPR C3 H5 O6 P C(C(=O)C(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 2DUA Ki = 2 mM OXL C2 O4 C(=O)(C(=O....
2 2HJP - PPR C3 H5 O6 P C(C(=O)C(=....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1PYM - OXL C2 O4 C(=O)(C(=O....
2 1M1B Ki = 22 uM SPV C3 H4 O6 S C(C(=O)C(=....
3 2DUA Ki = 2 mM OXL C2 O4 C(=O)(C(=O....
4 2HJP - PPR C3 H5 O6 P C(C(=O)C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OXL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OXL 1 1
2 MLI 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DUA; Ligand: OXL; Similar sites found: 164
This union binding pocket(no: 1) in the query (biounit: 2dua.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2O66 FLC 0.007184 0.41423 None
2 2WOR 2AN 0.01241 0.40923 None
3 1JH7 UVC 0.000000428 0.40716 None
4 3DUR KDO 0.01013 0.40278 None
5 4N7U 2JA 0.005413 0.44632 1.57895
6 1V2G OCA 0.004365 0.40355 1.57895
7 1QW9 KHP 0.0001117 0.40496 1.59363
8 1UUY PPI 0.000035 0.55618 1.79641
9 2ZO9 MLI 0.002 0.41883 1.82482
10 3U1T MLI 0.003329 0.4415 2.06897
11 1PX8 XYP 0.002565 0.43353 2.06897
12 1H16 PYR 0.007621 0.43147 2.06897
13 4ME6 ADP 0.008684 0.41068 2.06897
14 1V1A KDG 0.0008377 0.405 2.06897
15 1NF8 BOG 0.02336 0.40214 2.06897
16 2F7C CCU 0.009249 0.40949 2.14592
17 4M7F BM3 0.000005479 0.5388 2.21239
18 3GD8 BOG 0.00005589 0.53427 2.24215
19 3GD8 GOL 0.0002055 0.40193 2.24215
20 1XHL TNE 0.003088 0.43626 2.41379
21 4MOB ADP 0.0009722 0.4163 2.41379
22 3LM9 ADP 0.00352 0.4071 2.41379
23 1YFZ IMP 0.0145 0.40103 2.43902
24 3VPD BUA 0.003661 0.47793 2.4911
25 3VPD CIT 0.01365 0.43374 2.4911
26 3R51 MMA 0.004798 0.44895 2.5
27 1XX4 BAM 0.0004103 0.46424 2.68199
28 3FPZ AHZ 0.0002851 0.48164 2.75862
29 4RNV HBA 0.02301 0.44147 2.75862
30 3K3G MMU 0.008668 0.40811 2.75862
31 3QV9 QV7 0.0103 0.40747 2.75862
32 3UDG TMP 0.04282 0.40085 2.75862
33 1SC3 MLI 0.01389 0.41887 2.80899
34 3BY8 MLT 0.01036 0.41861 2.8169
35 1A8S PPI 0.0009863 0.43063 2.9304
36 3NOJ PYR 0.0006379 0.45613 2.94118
37 3SCH TB6 0.01948 0.40044 3.0303
38 1A5Z OXM 0.0002486 0.50308 3.10345
39 4LO6 SIA GAL 0.001859 0.45702 3.10345
40 1A5Z FBP 0.0001937 0.42881 3.10345
41 2WL9 MBD 0.00004567 0.42392 3.10345
42 3SUC ATP 0.003607 0.41095 3.10345
43 1Y7P RIP 0.001114 0.45602 3.13901
44 1JA9 PYQ 0.00001984 0.40839 3.28467
45 1ZUW DGL 0.001583 0.43066 3.30882
46 4N7C AEF 0.01381 0.4128 3.40909
47 3UEC ALA ARG TPO LYS 0.01246 0.41489 3.42466
48 1KC7 PPR 0.007053 0.42637 3.44828
49 4M5P MLA 0.02951 0.416 3.44828
50 4M5P 23W 0.02236 0.40883 3.44828
51 1IYE PGU 0.003571 0.40284 3.44828
52 3A8U PLP 0.00003192 0.42416 3.56347
53 4FGC PQ0 0.008672 0.4107 3.63636
54 1WKL ADP 0.0002484 0.42985 3.64964
55 2Q8H TF4 0.002379 0.46425 3.6855
56 2W8Q SIN 0.00116 0.40325 3.6961
57 2YD6 FLC 0.01628 0.42078 3.77358
58 3IB9 BTN 0.006972 0.42989 3.7931
59 3DDN HPV 0.01246 0.40389 3.7931
60 2VMD MBG 0.004127 0.45224 3.89105
61 3KYF 5GP 5GP 0.004648 0.40701 3.8961
62 2B7N NTM 0.007843 0.41259 4.0293
63 1V5F FAD 0.0007845 0.48765 4.13793
64 1V5F TPP 0.0007845 0.48765 4.13793
65 2FGQ MLT 0.004222 0.43019 4.13793
66 4RJK PYR 0.02307 0.42977 4.13793
67 3B9Z CO2 0.005212 0.4261 4.13793
68 1FNZ A2G 0.000136 0.42098 4.13793
69 1YOE RIB 0.00003628 0.40388 4.13793
70 4N69 SER 0.00294 0.43722 4.1958
71 3VKX T3 0.0008193 0.4057 4.21456
72 1Y2W NAG 0.01968 0.40023 4.22535
73 43CA NPO 0.01193 0.4495 4.2735
74 2GN2 C5P 0.0002037 0.43765 4.48276
75 1F1V DHY 0.005177 0.4099 4.48276
76 2BO4 FLC 0.02053 0.40476 4.48276
77 2Y7P SAL 0.01158 0.40034 4.58716
78 1WHT BZS 0.01514 0.40536 4.6875
79 1NME 159 0.0002134 0.44749 4.82759
80 1N4K I3P 0.001617 0.42999 4.82759
81 2Q09 DI6 0.007803 0.4027 4.82759
82 1LYX PGA 0.002994 0.40532 4.83871
83 4DN8 BMA 0.0005914 0.46829 5.12821
84 4Q3F TLA 0.01273 0.40875 5.12821
85 1G0V NAG 0.0006646 0.5271 5.17241
86 2BLE 5GP 0.00001646 0.51754 5.17241
87 3L24 GOA 0.01271 0.42764 5.17241
88 1SS4 GSH 0.03526 0.42342 5.22876
89 2FMD MAN MAN 0.0002591 0.42465 5.41667
90 2ALG DAO 0.007853 0.41256 5.43478
91 1NXJ TLA 0.0008429 0.41848 5.46448
92 3F81 STT 0.01973 0.41146 5.46448
93 1NXJ GLV 0.007677 0.40299 5.46448
94 4F8L GAL 0.01707 0.43704 5.51724
95 4QVH FLC 0.04079 0.41908 5.51724
96 3I0O ADP 0.005873 0.40304 5.51724
97 4LKK SIA GAL 0.00116 0.40725 5.73248
98 1I0Z OXM 0.01661 0.42177 5.86207
99 2X2T GAL NGA 0.02637 0.4116 5.86207
100 1TV5 N8E 0.0005351 0.41859 5.86907
101 2BZ1 TAU 0.01154 0.44646 6.12245
102 3EJ0 11X 0.003363 0.42556 6.12245
103 3UBW 6SP 0.006872 0.46091 6.13027
104 3I8T LBT 0.000004689 0.54161 6.2069
105 3O03 GCO 0.01123 0.43037 6.2069
106 3NNF AKG 0.009816 0.4138 6.2069
107 1IGJ DGX 0.02099 0.43766 6.39269
108 1FX8 BOG 0.00151 0.40744 6.40569
109 4C1K PEP 0.002541 0.42783 6.48855
110 4ODV GP1 Z9M 0.03299 0.4211 6.51163
111 2GWD GLU 0.003014 0.41938 6.55172
112 2HVK TBA 0.00003916 0.52087 6.60377
113 2NZ2 ASP 0.003017 0.42473 6.89655
114 3ZGE ASP 0.03255 0.40087 6.89655
115 1AX2 NDG GAL 0.009554 0.40384 7.11297
116 4HGP KDO 0.003485 0.40814 7.22222
117 4AF0 MOA 0.0001396 0.40675 7.24138
118 1NPL MAN 0.0002018 0.48912 7.33945
119 4A6F SEP 0.02957 0.41595 7.5
120 1JAC AMG 0.01029 0.44022 7.5188
121 2V9M CIT 0.000007823 0.5153 7.66423
122 1IGW PYR 0.000009804 0.52856 7.93103
123 1LTH FBP 0.001793 0.4468 7.93103
124 3VOZ 04A 0.001196 0.41097 7.93103
125 3IHB TRS 0.02545 0.44318 8.11403
126 3IHB GLU 0.009715 0.41991 8.11403
127 4KCT PYR 0.001671 0.42972 8.27586
128 1OGD RIP 0.008423 0.40613 8.39695
129 4LFL TG6 0.005796 0.40326 8.64198
130 1TUV VK3 0.0394 0.40271 8.77193
131 1ONX ASP 0.00002692 0.41849 8.96552
132 1GJW MAL 0.00356 0.41154 8.96552
133 1GJW GLC 0.02214 0.40323 8.96552
134 2EB5 OXL 0.01234 0.40934 8.98876
135 2W3L DRO 0.02052 0.41713 9.02778
136 1H8P PC 0.006452 0.44248 9.17431
137 3LTW HLZ 0.01856 0.40138 9.31034
138 2YLD CMO 0.01793 0.40206 9.44882
139 1U5V ATP 0.0001202 0.56087 9.52381
140 1C3M MAN MAN 0.0001959 0.44886 9.52381
141 4A3X LAT 0.03923 0.4028 9.69163
142 1O68 KIV 0.002089 0.43138 9.81818
143 4K30 NLG 0.005894 0.40298 10
144 1HQL GLA MBG 0.01391 0.41266 10.1167
145 5DRN 5CT 0.0005536 0.50129 10.2326
146 2WCV FUC 0.001235 0.43501 10.7143
147 1Y0L HAN 0.03566 0.41162 11.5741
148 2ZJ5 ADP 0.009314 0.40936 12.069
149 4AF5 CIT 0.01664 0.40351 12.1053
150 3QDT A2G GAL 0.008067 0.43028 12.5874
151 3QDX A2G GAL 0.01599 0.4159 12.5874
152 3QDV A2G 0.02936 0.40922 12.5874
153 3QDV NDG 0.02318 0.40806 12.5874
154 3CL5 SIO 0.02243 0.40296 12.7586
155 3EYK EYK 0.001916 0.44552 12.7907
156 3MAG 3MA 0.001988 0.47775 14.4828
157 5E9G GLV 0.03425 0.41948 14.8276
158 4F4S EFO 0.002128 0.43104 15.7895
159 1JN2 SFP 0.003358 0.40348 16.4557
160 2XI7 XI7 0.03972 0.41658 22.2826
161 1F8I GLV 0.00001741 0.52887 25.8621
162 2ZE3 AKG 0.002039 0.41554 36
163 3M0J OAF 0.000001325 0.50652 43.7931
164 3B8I OXL 0.0006417 0.44933 44.9477
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