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: 130
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 SCA 0.8 0.977528
16 CMX 0.8 0.955056
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 A1S 0.785185 0.955556
34 BCO 0.785185 0.955556
35 IVC 0.785185 0.966292
36 3HC 0.785185 0.966292
37 GRA 0.782609 0.977528
38 COF 0.781022 0.913979
39 CAA 0.779412 0.966292
40 COO 0.779412 0.955556
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 FAQ 0.76259 0.955556
52 BCA 0.76259 0.945055
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 DCC 0.741259 0.977778
60 MYA 0.741259 0.977778
61 5F9 0.741259 0.977778
62 0FQ 0.741259 0.934066
63 UCC 0.741259 0.977778
64 ST9 0.741259 0.977778
65 MFK 0.741259 0.977778
66 4CO 0.741259 0.923913
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 HDC 0.726027 0.977778
77 4KX 0.726027 0.924731
78 UOQ 0.726027 0.956044
79 HFQ 0.721088 0.913979
80 MRS 0.721088 0.977778
81 MRR 0.721088 0.977778
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 COT 0.683871 0.934066
91 CA3 0.675159 0.934066
92 CA5 0.675 0.894737
93 93P 0.670807 0.945055
94 93M 0.650602 0.945055
95 UCA 0.650307 0.977778
96 COD 0.647059 0.94382
97 CO7 0.646259 0.955556
98 4BN 0.60452 0.93617
99 5TW 0.60452 0.93617
100 OXT 0.602273 0.93617
101 HMG 0.589744 0.944444
102 JBT 0.579235 0.936842
103 BSJ 0.564246 0.924731
104 COA PLM 0.5625 0.945055
105 COA MYR 0.5625 0.945055
106 PLM COA 0.5625 0.945055
107 PAP 0.536 0.775281
108 PPS 0.48855 0.721649
109 A3P 0.488 0.764045
110 RFC 0.48538 0.956044
111 SFC 0.48538 0.956044
112 191 0.484663 0.868687
113 ACE SER ASP ALY THR NH2 COA 0.481865 0.934066
114 0WD 0.473684 0.755319
115 PTJ 0.433566 0.853933
116 PUA 0.43125 0.784946
117 3AM 0.428571 0.752809
118 A22 0.421429 0.777778
119 PAJ 0.415493 0.865169
120 A2D 0.415385 0.766667
121 3OD 0.413793 0.808989
122 SAP 0.411765 0.791209
123 AGS 0.411765 0.791209
124 ATR 0.411765 0.764045
125 ADP 0.406015 0.786517
126 48N 0.405229 0.813187
127 2A5 0.404412 0.808989
128 A2R 0.404255 0.797753
129 OAD 0.4 0.808989
130 NA7 0.4 0.820225
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NNB; Ligand: OAA; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 4nnb.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O68 KIV 0.02319 0.41897 2.54545
2 2GCG DGY 0.02495 0.40296 3.0303
3 5H81 NAP 0.006626 0.40987 3.08483
4 3KU0 ADE 0.04873 0.40206 3.58566
5 4ZO3 C6L 0.02836 0.40639 3.7415
6 3FU7 3DM 0.02711 0.41199 4.24354
7 4UZI IMD 0.028 0.41011 4.26009
8 1W6P NDG GAL 0.03897 0.40593 5.22388
9 1DZK PRZ 0.01502 0.40953 5.73248
10 4CCW VKC 0.01337 0.43996 6.35452
11 3BRN SRO 0.03414 0.41208 7.64331
12 1I06 TZL 0.01749 0.42558 7.77778
13 2Y7G AAE 0.000001593 0.59828 28.7234
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