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: 132
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 SCA 0.8 0.977528
15 SCO 0.8 0.955056
16 CMX 0.8 0.955056
17 CO6 0.796992 0.977528
18 1VU 0.796992 0.966667
19 COA 0.796875 0.955056
20 0T1 0.796875 0.933333
21 DCA 0.795276 0.933333
22 ETB 0.795276 0.922222
23 3CP 0.794118 0.955556
24 HGG 0.794118 0.977528
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 IVC 0.785185 0.966292
33 BCO 0.785185 0.955556
34 1HE 0.785185 0.956044
35 A1S 0.785185 0.955556
36 3HC 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 MC4 0.773723 0.925532
44 COW 0.768116 0.945055
45 IRC 0.768116 0.966292
46 1GZ 0.768116 0.945055
47 BYC 0.768116 0.955556
48 FAM 0.766917 0.913043
49 CA6 0.762963 0.887755
50 MCD 0.762963 0.977528
51 BCA 0.76259 0.945055
52 FAQ 0.76259 0.955556
53 4CA 0.76259 0.923913
54 HAX 0.761194 0.913043
55 HXC 0.757143 0.977778
56 CO8 0.746479 0.977778
57 2NE 0.746479 0.934783
58 NMX 0.744526 0.865979
59 ST9 0.741259 0.977778
60 MFK 0.741259 0.977778
61 MYA 0.741259 0.977778
62 5F9 0.741259 0.977778
63 0FQ 0.741259 0.934066
64 4CO 0.741259 0.923913
65 DCC 0.741259 0.977778
66 UCC 0.741259 0.977778
67 CAJ 0.73913 0.955556
68 0ET 0.736111 0.956044
69 01A 0.736111 0.894737
70 S0N 0.734266 0.934066
71 CS8 0.731034 0.967033
72 WCA 0.731034 0.934783
73 YE1 0.728571 0.923077
74 NHM 0.726027 0.956044
75 NHW 0.726027 0.956044
76 UOQ 0.726027 0.956044
77 4KX 0.726027 0.924731
78 HDC 0.726027 0.977778
79 MRR 0.721088 0.977778
80 MRS 0.721088 0.977778
81 HFQ 0.721088 0.913979
82 CA8 0.71831 0.868687
83 DAK 0.716216 0.924731
84 YNC 0.716216 0.945055
85 8Z2 0.711409 0.967033
86 NHQ 0.701987 0.944444
87 01K 0.699346 0.955556
88 1HA 0.69281 0.934783
89 CCQ 0.687075 0.935484
90 F8G 0.683871 0.956989
91 COT 0.683871 0.934066
92 CA3 0.675159 0.934066
93 CA5 0.675 0.894737
94 7L1 0.671429 0.988764
95 93P 0.670807 0.945055
96 93M 0.650602 0.945055
97 UCA 0.650307 0.977778
98 COD 0.647059 0.94382
99 CO7 0.646259 0.955556
100 4BN 0.60452 0.93617
101 5TW 0.60452 0.93617
102 OXT 0.602273 0.93617
103 HMG 0.589744 0.944444
104 JBT 0.579235 0.936842
105 BSJ 0.564246 0.924731
106 COA PLM 0.5625 0.945055
107 PLM COA 0.5625 0.945055
108 ASP ASP ASP ILE CMC NH2 0.537572 0.913043
109 PAP 0.536 0.775281
110 PPS 0.48855 0.721649
111 A3P 0.488 0.764045
112 ACE SER ASP ALY THR NH2 COA 0.486772 0.934066
113 SFC 0.48538 0.956044
114 RFC 0.48538 0.956044
115 191 0.484663 0.868687
116 0WD 0.473684 0.755319
117 PTJ 0.433566 0.853933
118 PUA 0.43125 0.784946
119 3AM 0.428571 0.752809
120 A22 0.421429 0.777778
121 PAJ 0.415493 0.865169
122 A2D 0.415385 0.766667
123 3OD 0.413793 0.808989
124 SAP 0.411765 0.791209
125 ATR 0.411765 0.764045
126 AGS 0.411765 0.791209
127 ADP 0.406015 0.786517
128 48N 0.405229 0.813187
129 2A5 0.404412 0.808989
130 A2R 0.404255 0.797753
131 NA7 0.4 0.820225
132 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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