Receptor
PDB id Resolution Class Description Source Keywords
4NNC 2.28 Å EC: 4.1.3.- TERNARY COMPLEX OF OBCA WITH C4-COA ADDUCT AND OXALATE BURKHOLDERIA GLUMAE ALPHA/BETA BARREL PROTEIN OXLATE BIOSYNTHASE LYASE
Ref.: STRUCTURAL BASIS FOR BACTERIAL QUORUM SENSING-MEDIA OXALOGENESIS. J.BIOL.CHEM. V. 289 11465 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OXL A:602;
Valid;
none;
submit data
88.019 C2 O4 C(=O)...
CO A:601;
Part of Protein;
none;
submit data
58.933 Co [Co+2...
2KQ A:603;
Valid;
none;
submit data
869.623 C25 H42 N7 O19 P3 S C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NNB 2 Å EC: 4.1.3.- BINARY COMPLEX OF OBCA WITH OXALOACETATE BURKHOLDERIA GLUMAE ALPHA/BETA BARREL PROTEIN OXLATE BIOSYNTHASE LYASE
Ref.: STRUCTURAL BASIS FOR BACTERIAL QUORUM SENSING-MEDIA OXALOGENESIS. J.BIOL.CHEM. V. 289 11465 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4NNB - OAA C4 H3 O5 C(C(=O)C(=....
2 4NNC - 2KQ C25 H42 N7 O19 P3 S C[C@](CC(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4NNB - OAA C4 H3 O5 C(C(=O)C(=....
2 4NNC - 2KQ C25 H42 N7 O19 P3 S C[C@](CC(=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4NNB - OAA C4 H3 O5 C(C(=O)C(=....
2 4NNC - 2KQ C25 H42 N7 O19 P3 S C[C@](CC(=....
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
Ligand no: 2; Ligand: 2KQ; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 2KQ 1 1
2 CAO 0.849206 0.923913
3 3KK 0.837209 0.977528
4 COS 0.834646 0.934066
5 COK 0.830769 0.934066
6 CMC 0.824427 0.955556
7 ACO 0.821705 0.988764
8 OXK 0.816794 0.977528
9 MLC 0.81203 0.977528
10 1CZ 0.810219 0.966667
11 CIC 0.810219 0.955556
12 FYN 0.80916 0.955056
13 SOP 0.80303 0.955556
14 SCO 0.8 0.955056
15 CMX 0.8 0.955056
16 SCA 0.8 0.977528
17 CO6 0.796992 0.977528
18 1VU 0.796992 0.966667
19 0T1 0.796875 0.933333
20 COA 0.796875 0.955056
21 ETB 0.795276 0.922222
22 DCA 0.795276 0.933333
23 HGG 0.794118 0.977528
24 3CP 0.794118 0.955556
25 FCX 0.793893 0.923913
26 1CV 0.792857 0.977528
27 MCA 0.792593 0.988764
28 30N 0.792308 0.876289
29 2MC 0.791045 0.935484
30 TGC 0.789855 0.966667
31 2CP 0.786765 0.966667
32 1HE 0.785185 0.956044
33 BCO 0.785185 0.955556
34 3HC 0.785185 0.966292
35 A1S 0.785185 0.955556
36 IVC 0.785185 0.966292
37 GRA 0.782609 0.977528
38 COF 0.781022 0.913979
39 COO 0.779412 0.955556
40 CAA 0.779412 0.966292
41 AMX 0.778626 0.94382
42 SCD 0.777778 0.955056
43 YXS 0.773723 0.887755
44 MC4 0.773723 0.925532
45 YXR 0.773723 0.887755
46 IRC 0.768116 0.966292
47 COW 0.768116 0.945055
48 BYC 0.768116 0.955556
49 1GZ 0.768116 0.945055
50 KFV 0.768116 0.896907
51 FAM 0.766917 0.913043
52 MCD 0.762963 0.977528
53 CA6 0.762963 0.887755
54 4CA 0.76259 0.923913
55 FAQ 0.76259 0.955556
56 BCA 0.76259 0.945055
57 HAX 0.761194 0.913043
58 HXC 0.757143 0.977778
59 YZS 0.75 0.887755
60 KGP 0.75 0.887755
61 CO8 0.746479 0.977778
62 2NE 0.746479 0.934783
63 NMX 0.744526 0.865979
64 DCC 0.741259 0.977778
65 0FQ 0.741259 0.934066
66 UCC 0.741259 0.977778
67 4CO 0.741259 0.923913
68 5F9 0.741259 0.977778
69 ST9 0.741259 0.977778
70 MYA 0.741259 0.977778
71 MFK 0.741259 0.977778
72 CAJ 0.73913 0.955556
73 0ET 0.736111 0.956044
74 01A 0.736111 0.894737
75 S0N 0.734266 0.934066
76 KGJ 0.733813 0.876289
77 CS8 0.731034 0.967033
78 WCA 0.731034 0.934783
79 KGA 0.730496 0.886598
80 LCV 0.728571 0.897959
81 YE1 0.728571 0.923077
82 SO5 0.728571 0.897959
83 NHW 0.726027 0.956044
84 UOQ 0.726027 0.956044
85 NHM 0.726027 0.956044
86 4KX 0.726027 0.924731
87 HDC 0.726027 0.977778
88 HFQ 0.721088 0.913979
89 MRR 0.721088 0.977778
90 MRS 0.721088 0.977778
91 CA8 0.71831 0.868687
92 YNC 0.716216 0.945055
93 DAK 0.716216 0.924731
94 J5H 0.716216 0.955556
95 8Z2 0.711409 0.967033
96 NHQ 0.701987 0.944444
97 01K 0.699346 0.955556
98 1HA 0.69281 0.934783
99 CCQ 0.687075 0.935484
100 COT 0.683871 0.934066
101 F8G 0.683871 0.956989
102 CA3 0.675159 0.934066
103 CA5 0.675 0.894737
104 7L1 0.671429 0.988764
105 93P 0.670807 0.945055
106 93M 0.650602 0.945055
107 UCA 0.650307 0.977778
108 COD 0.647059 0.94382
109 CO7 0.646259 0.955556
110 N9V 0.642384 0.923913
111 5TW 0.60452 0.93617
112 4BN 0.60452 0.93617
113 OXT 0.602273 0.93617
114 COA FLC 0.593103 0.922222
115 HMG 0.589744 0.944444
116 JBT 0.579235 0.936842
117 BSJ 0.564246 0.924731
118 COA PLM 0.5625 0.945055
119 PLM COA 0.5625 0.945055
120 ASP ASP ASP ILE CMC NH2 0.537572 0.913043
121 PAP 0.536 0.775281
122 PPS 0.48855 0.721649
123 A3P 0.488 0.764045
124 ACE SER ASP ALY THR NH2 COA 0.486772 0.934066
125 SFC 0.48538 0.956044
126 RFC 0.48538 0.956044
127 191 0.484663 0.868687
128 0WD 0.473684 0.755319
129 PTJ 0.433566 0.853933
130 PUA 0.43125 0.784946
131 3AM 0.428571 0.752809
132 A22 0.421429 0.777778
133 PAJ 0.415493 0.865169
134 A2D 0.415385 0.766667
135 HQG 0.414286 0.797753
136 3OD 0.413793 0.808989
137 8LE 0.413043 0.831461
138 AGS 0.411765 0.791209
139 SAP 0.411765 0.791209
140 ATR 0.411765 0.764045
141 9BG 0.411392 0.755319
142 ADP 0.406015 0.786517
143 48N 0.405229 0.813187
144 2A5 0.404412 0.808989
145 A2R 0.404255 0.797753
146 NA7 0.4 0.820225
147 OAD 0.4 0.808989
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NNB; Ligand: OAA; 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: 4nnb.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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