Receptor
PDB id Resolution Class Description Source Keywords
3B8I 1.9 Å EC: 4.1.1.3 CRYSTAL STRUCTURE OF OXALOACETATE DECARBOXYLASE FROM PSEUDOM AERUGINOSA (PA4872) IN COMPLEX WITH OXALATE AND MG2+. PSEUDOMONAS AERUGINOSA ALPHA/BETA BARREL HELIX SWAPPING LYASE
Ref.: STRUCTURE AND FUNCTION OF PA4872 FROM PSEUDOMONAS AERUGINOSA, A NOVEL CLASS OF OXALOACETATE DECARBOXY THE PEP MUTASE/ISOCITRATE LYASE SUPERFAMILY. BIOCHEMISTRY V. 47 167 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:290;
A:291;
B:290;
B:291;
D:290;
E:290;
E:291;
F:290;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:289;
B:289;
C:289;
D:289;
E:289;
F:289;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
OXL A:288;
B:288;
C:288;
D:288;
E:288;
F:288;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Ki = 4 uM
88.019 C2 O4 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B8I 1.9 Å EC: 4.1.1.3 CRYSTAL STRUCTURE OF OXALOACETATE DECARBOXYLASE FROM PSEUDOM AERUGINOSA (PA4872) IN COMPLEX WITH OXALATE AND MG2+. PSEUDOMONAS AERUGINOSA ALPHA/BETA BARREL HELIX SWAPPING LYASE
Ref.: STRUCTURE AND FUNCTION OF PA4872 FROM PSEUDOMONAS AERUGINOSA, A NOVEL CLASS OF OXALOACETATE DECARBOXY THE PEP MUTASE/ISOCITRATE LYASE SUPERFAMILY. BIOCHEMISTRY V. 47 167 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B8I Ki = 4 uM OXL C2 O4 C(=O)(C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B8I Ki = 4 uM OXL C2 O4 C(=O)(C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B8I Ki = 4 uM OXL C2 O4 C(=O)(C(=O....
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 : 3B8I; Ligand: OXL; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 3b8i.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1CX4 CMP 0.01829 0.40987 1.39373
2 2WK2 SN5 SN5 0.03432 0.41542 1.74216
3 2WK2 SN5 SN5 NGT 0.03432 0.41542 1.74216
4 1KQN NAD 0.02566 0.41098 1.79211
5 2FSH ANP 0.02058 0.40521 2.09059
6 2QZT PLM 0.0175 0.41553 2.7027
7 3NOJ PYR 0.001792 0.43744 2.94118
8 4OR7 NAP 0.03246 0.41219 3.0303
9 1IOW PHY 0.009882 0.4451 3.13589
10 5ULJ 0WD 0.009404 0.43329 3.13589
11 4PIO AVI 0.01669 0.4247 3.48432
12 1AQU A3P 0.01836 0.4088 3.48432
13 2P9T 3PG 0.00807 0.40624 3.48432
14 1D1G NDP 0.03509 0.41384 3.57143
15 2W9S NDP 0.03836 0.40762 3.72671
16 4JNE ATP 0.03545 0.4103 3.83275
17 2ZPT A3P 0.0259 0.43556 4.18118
18 1NST A3P 0.01651 0.40987 4.52962
19 5GRF ADP 0.006626 0.44965 4.87805
20 1OJ7 NZQ 0.01286 0.44708 4.87805
21 2VHJ ADP 0.01957 0.4107 4.87805
22 1RP0 AHZ 0.03214 0.41448 4.92958
23 1QM5 PLP 0.02944 0.43396 5.22648
24 4AF0 IMP 0.01992 0.41191 5.22648
25 1IYE PGU 0.03963 0.40701 5.22648
26 2BLE 5GP 0.03816 0.40596 5.22648
27 1ZOA 140 0.03392 0.41873 5.57491
28 3SFV GDP 0.02441 0.40534 5.92335
29 5GM9 CBK 0.009173 0.4476 6.10329
30 3AHC TPP 0.04078 0.40559 6.27178
31 4A34 FUL 0.0114 0.40516 7.48299
32 3ZOK NAD 0.03054 0.4181 7.66551
33 5DEX 5E0 0.007599 0.44637 8.01394
34 2GRU NAD 0.03466 0.40959 8.7108
35 1NXJ TLA 0.004098 0.4314 9.28962
36 3NTD FAD 0.025 0.43539 9.7561
37 3T1A 5MA 0.01984 0.40302 9.7561
38 3H86 AP5 0.01645 0.42891 10.9375
39 1P9P SAH 0.02763 0.4201 11.4943
40 5E9G GLV 0.0009557 0.43304 14.6341
41 1F8I GLV 0.0016 0.42761 14.9826
42 3AD8 FAD 0.02228 0.43512 15.2709
43 3AD8 NAD 0.04529 0.40934 15.2709
44 1IGW PYR 0.001359 0.41786 17.0732
45 1AJS PLA 0.01799 0.4293 19.8606
46 3M0J OAF 0.00004585 0.4356 40.7666
47 1M1B SPV 0.0001918 0.44364 41.8118
48 1XG4 ICT 0.0000361 0.54487 44.9477
49 2DUA OXL 0.0006417 0.44933 44.9477
50 1O5Q PYR 0.00001133 0.4784 49.4774
Pocket No.: 2; Query (leader) PDB : 3B8I; Ligand: OXL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3b8i.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3B8I; Ligand: OXL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3b8i.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3B8I; Ligand: OXL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3b8i.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3B8I; Ligand: OXL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3b8i.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3B8I; Ligand: OXL; Similar sites found: 145
This union binding pocket(no: 6) in the query (biounit: 3b8i.bio2) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UQX MMA 0.003154 0.47425 None
2 1UO5 PIH 0.007207 0.41727 None
3 1UO4 PIH 0.005235 0.41436 None
4 2ALG DAO 0.0001151 0.41091 None
5 1KHT AMP 0.02187 0.40866 None
6 3C1O NAP 0.003217 0.47379 1.74216
7 1NOW IFG 0.01825 0.40724 1.74216
8 2C4I BTN 0.0004978 0.50244 1.84502
9 4G10 GSH 0.01124 0.43248 1.88679
10 3VKX T3 0.02032 0.42544 1.91571
11 1TO9 HMH 0.001781 0.45387 1.92308
12 3KJI ADP 0.01324 0.42879 1.9685
13 4F8L GAL 0.01149 0.40727 2.06897
14 1Q3Q ANP 0.005067 0.49462 2.09059
15 4RNV FMN 0.0008025 0.49292 2.09059
16 4RNV HBA 0.0008446 0.49292 2.09059
17 2AEB ABH 0.02189 0.43964 2.09059
18 1R0X ATP 0.01677 0.44551 2.0979
19 2YCJ C2F 0.01473 0.42432 2.21402
20 2GDZ NAD 0.03246 0.42622 2.24719
21 1R37 NAD 0.005124 0.47513 2.43902
22 3IO3 ADP 0.02567 0.4175 2.43902
23 3BS8 PMP 0.0211 0.41411 2.43902
24 1UP7 G6P 0.02497 0.41278 2.43902
25 4A3X LAT 0.01177 0.40246 2.64317
26 2QIA U20 0.02394 0.45301 2.67176
27 2J0W ASP 0.0002695 0.48982 2.78746
28 1E7S NAP 0.005362 0.47164 2.78746
29 1X54 4AD 0.006649 0.45692 2.78746
30 2WQP WQP 0.02729 0.42665 2.78746
31 1JGS SAL 0.01121 0.40779 2.89855
32 1T57 FMN 0.009701 0.44498 2.91262
33 1JAC AMG 0.002089 0.43299 3.00752
34 3VHZ L2P GLC MAN SGA 0.02377 0.46081 3.05344
35 3VHZ SOG 0.03785 0.44619 3.05344
36 5YAS FAC 0.0156 0.41855 3.11284
37 1PDZ PGA 0.003742 0.43047 3.13589
38 3WJP ANP 0.01642 0.42773 3.13589
39 1BZL FAD 0.02245 0.40286 3.13589
40 3U5S FAD 0.005745 0.45534 3.1746
41 3OZG SSI 0.00187 0.47277 3.2
42 2NW9 FT6 0.01707 0.40869 3.26797
43 1PR9 NAP 0.001175 0.50913 3.27869
44 1JA9 NDP 0.003819 0.50857 3.28467
45 1JA9 PYQ 0.01014 0.45271 3.28467
46 2FMD MAN MAN 0.00279 0.47002 3.33333
47 4PIO SAH 0.01255 0.4292 3.48432
48 3HZL 6PC 0.00363 0.40805 3.48432
49 4DQ2 BTX 0.002811 0.48299 3.65854
50 3UH0 TSB 0.001166 0.49559 3.83275
51 2J8Z NAP 0.001898 0.49225 3.83275
52 1HEX NAD 0.002443 0.48485 3.83275
53 4UOH ADP 0.02243 0.4081 3.97351
54 1NX4 AKG 0.02276 0.40246 4.0293
55 2VWT PYR 0.01414 0.40637 4.11985
56 3FPZ AHZ 0.02262 0.46719 4.18118
57 1FP1 SAH 0.002476 0.46648 4.18118
58 1FP1 HCC 0.0129 0.43324 4.18118
59 1Z42 HBA 0.007032 0.42684 4.18118
60 1VBH PEP 0.000185 0.40264 4.18118
61 3QDX CBS 0.01704 0.40241 4.1958
62 2BGM NAJ 0.0254 0.45389 4.31655
63 2XBP ATP 0.0433 0.43367 4.42478
64 4BAS GNP 0.001342 0.48866 4.52261
65 4R33 TRP 0.0003036 0.54142 4.52962
66 4R33 SAH 0.0003036 0.54142 4.52962
67 1SAZ ACP 0.009176 0.48957 4.52962
68 3DDN HPV 0.002314 0.45173 4.52962
69 1RRC ADP 0.01576 0.43375 4.52962
70 3C6K SPD 0.02562 0.42974 4.52962
71 3VPD BUA 0.005857 0.42973 4.62633
72 4TMK T5A 0.007567 0.50726 4.69484
73 4JCA CIT 0.005653 0.4128 4.79042
74 3PNL ADP 0.001131 0.49448 4.87805
75 4OYA 1VE 0.01102 0.49352 4.87805
76 1ZFJ IMP 0.01849 0.45287 4.87805
77 3CL7 HYN 0.02365 0.42729 4.87805
78 1H16 PYR 0.001688 0.40249 4.87805
79 2JK0 ASP 0.01123 0.40032 4.87805
80 1IS3 LAT 0.007234 0.42053 5.18518
81 4DXJ 0M9 0.000641 0.48886 5.22648
82 1Y4Z PCI 0.001786 0.45002 5.22648
83 4DXJ IPE 0.004309 0.44428 5.22648
84 1QZR ANP 0.0277 0.40146 5.22648
85 2Q97 ATP 0.006585 0.45392 5.42636
86 2XI7 XI7 0.009665 0.41097 5.43478
87 1RY2 AMP 0.004169 0.46933 5.57491
88 4WBD CIT 0.001559 0.40662 5.57491
89 3VC3 C6P 0.02021 0.40154 5.57491
90 2BZ1 TAU 0.009692 0.41091 5.61225
91 2YD6 FLC 0.002159 0.46412 5.66038
92 2ZJ3 G6P 0.006392 0.4511 5.92335
93 3WKX FUB 0.01289 0.41168 5.92335
94 2ZWS PLM 0.009783 0.41071 5.92335
95 2PWY SAH 0.002209 0.48084 6.20155
96 3IHB TRS 0.000162 0.50166 6.27178
97 2DKH 3HB 0.008762 0.46752 6.27178
98 2DKH FAD 0.006701 0.46752 6.27178
99 1OMZ UD2 0.01982 0.45115 6.27178
100 3Q9T FAY 0.001086 0.51714 6.62021
101 4HVK PMP 0.003254 0.45042 6.62021
102 1XHL NDP 0.01792 0.44279 6.62021
103 1XHL TNE 0.003711 0.43824 6.62021
104 3A8U PLP 0.02748 0.42376 6.62021
105 1RBL CAP 0.01887 0.40068 6.62021
106 3ZLM ANP 0.003849 0.46074 6.91489
107 1GAD NAD 0.004376 0.4697 6.96864
108 4W6Z ETF 0.004131 0.40072 6.96864
109 1FIQ MTE 0.002408 0.48804 7.30594
110 1FIQ SAL 0.002694 0.48804 7.30594
111 1FIQ FAD 0.01144 0.45583 7.30594
112 2YVF FAD 0.00268 0.51286 7.31707
113 2YVF NAD 0.002756 0.51286 7.31707
114 1TDF FAD 0.01646 0.45825 7.31707
115 3SUC ATP 0.03113 0.43556 7.31707
116 4LSJ LSJ 0.005774 0.45522 7.36434
117 2P1M IHP 0.04056 0.41593 7.5
118 1QS0 TDP 0.00263 0.47136 8.36237
119 2PTZ PAH 0.02886 0.41116 8.36237
120 1BTN I3P 0.01345 0.40834 8.49057
121 1FDJ 2FP 0.0006218 0.49232 8.7108
122 1FDJ 13P 0.0004156 0.48859 8.7108
123 1XDY MTE 0.01661 0.40814 8.7108
124 4N7U 2JA 0.003198 0.41092 8.94737
125 1HQL GLA MBG 0.0003837 0.4106 8.94942
126 2EFJ SAH 0.0081 0.4419 9.05923
127 4GYW UDP 0.02444 0.43533 9.05923
128 2EFJ 37T 0.02362 0.4044 9.05923
129 3TKA CTN 0.001494 0.4662 9.40767
130 4G1V FAD 0.01847 0.4372 9.7561
131 2W1A TSA 0.008304 0.43248 10
132 3DAG FEG 0.008755 0.452 11.4983
133 2D37 FMN 0.01818 0.43625 11.9318
134 2D37 NAD 0.01923 0.43625 11.9318
135 1YOA FMN 0.0005012 0.47429 11.9497
136 4N02 FNR 0.03539 0.44277 12.1951
137 2V7T SAH 0.04208 0.45457 13.5889
138 1YAG ATP 0.007857 0.45147 13.6
139 2F7C CCU 0.003352 0.44376 13.7339
140 1H8P PC 0.003508 0.40497 14.6789
141 1KBJ FMN 0.0202 0.4324 15.331
142 1S8G DAO 0.02029 0.40654 18.1818
143 3FED BIX 0.006521 0.4468 20.5575
144 1Y1A GSH 0.01808 0.40202 22.9508
145 1KC7 PPR 0.0007537 0.40553 30.662
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