Receptor
PDB id Resolution Class Description Source Keywords
6P3H 1.62 Å EC: 5.3.3.- CRYSTAL STRUCTURE OF LIGU(K66M) BOUND TO SUBSTRATE NOVOSPHINGOBIUM SP. (STRAIN KA1) LIGNIN DEGRADATION PROTOCATECHUATE 4 5-CLEAVAGE PATHWAY PSUPERFAMILY (4E)-OXALOMESACONATE ISOMERASE MECHANISM ISOM
Ref.: STRUCTURE AND CHEMICAL REACTION MECHANISM OF LIGU, THAT CATALYZES AN ALLYLIC ISOMERIZATION IN THE BACT DEGRADATION OF LIGNIN. BIOCHEMISTRY V. 58 3494 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NQM A:401;
B:401;
D:401;
C:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
202.118 C7 H6 O7 C(/C(...
CL B:403;
D:402;
A:403;
A:402;
B:402;
C:402;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6P3H 1.62 Å EC: 5.3.3.- CRYSTAL STRUCTURE OF LIGU(K66M) BOUND TO SUBSTRATE NOVOSPHINGOBIUM SP. (STRAIN KA1) LIGNIN DEGRADATION PROTOCATECHUATE 4 5-CLEAVAGE PATHWAY PSUPERFAMILY (4E)-OXALOMESACONATE ISOMERASE MECHANISM ISOM
Ref.: STRUCTURE AND CHEMICAL REACTION MECHANISM OF LIGU, THAT CATALYZES AN ALLYLIC ISOMERIZATION IN THE BACT DEGRADATION OF LIGNIN. BIOCHEMISTRY V. 58 3494 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6P3H - NQM C7 H6 O7 C(/C(=CC(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6P3H - NQM C7 H6 O7 C(/C(=CC(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6P3H - NQM C7 H6 O7 C(/C(=CC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NQM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NQM 1 1
2 OAA 0.413793 0.681818
Similar Ligands (3D)
Ligand no: 1; Ligand: NQM; Similar ligands found: 134
No: Ligand Similarity coefficient
1 0GY 0.9798
2 ALA LEU 0.9587
3 HJ7 0.9397
4 7QD 0.9317
5 TRA 0.9307
6 CIT 0.9280
7 HCT 0.9262
8 GLY LEU 0.9252
9 6XI 0.9251
10 LT8 0.9215
11 NIG 0.9212
12 ICT 0.9211
13 HCA 0.9199
14 FLC 0.9189
15 60Q 0.9180
16 NCD 0.9160
17 1AL 0.9125
18 0GZ 0.9116
19 BRR 0.9078
20 CCB 0.9065
21 CSN 0.9058
22 CE2 0.9053
23 5UK 0.9043
24 EKN 0.9035
25 TRC 0.9031
26 2C0 0.9025
27 HLD 0.9016
28 AVO 0.9005
29 2CG 0.9003
30 P8D 0.8998
31 87L 0.8997
32 6R8 0.8984
33 8VN 0.8983
34 CDT 0.8978
35 NLG 0.8970
36 PDC 0.8959
37 U1K 0.8957
38 8VE 0.8955
39 S2T 0.8945
40 KDO 0.8936
41 5XW 0.8935
42 AIN 0.8926
43 NFQ 0.8915
44 XQB 0.8908
45 DG2 0.8900
46 5XR 0.8895
47 KFN 0.8870
48 ASF 0.8866
49 AOR 0.8854
50 5VJ 0.8851
51 NLQ 0.8848
52 DNC 0.8847
53 FBG 0.8845
54 GLY ASP 0.8843
55 ISJ 0.8833
56 VNL 0.8833
57 C4L 0.8831
58 0FA 0.8830
59 AQK 0.8829
60 M5N 0.8822
61 OKM 0.8818
62 DNF 0.8816
63 K3Y 0.8814
64 GV9 0.8814
65 OTD 0.8806
66 FWB 0.8803
67 TQU 0.8788
68 ZZ8 0.8773
69 8GK 0.8773
70 DY8 0.8771
71 7I2 0.8770
72 463 0.8768
73 S3P 0.8766
74 8XQ 0.8763
75 ALA GLU 0.8755
76 PRO GLY 0.8752
77 NTC 0.8739
78 AN0 0.8737
79 YTZ 0.8733
80 RD4 0.8732
81 ALA DGL 0.8720
82 P4B 0.8717
83 CKU 0.8714
84 BZS 0.8712
85 QQQ 0.8710
86 7WR 0.8704
87 GLY MET 0.8703
88 XQK 0.8701
89 AME 0.8697
90 G01 0.8695
91 7ZE 0.8693
92 NLA 0.8693
93 PD2 0.8691
94 NVU 0.8687
95 OMD 0.8681
96 9UG 0.8679
97 CIL 0.8675
98 M75 0.8674
99 7A2 0.8671
100 8WQ 0.8662
101 4A5 0.8662
102 M5B 0.8659
103 4WK 0.8656
104 ACE PHE 0.8648
105 X6P 0.8647
106 2J9 0.8646
107 1X7 0.8643
108 5PX 0.8641
109 GM7 0.8641
110 F12 0.8640
111 67X 0.8635
112 4XY 0.8633
113 EDM 0.8632
114 UAN 0.8625
115 PCV 0.8624
116 HMQ 0.8624
117 JR2 0.8617
118 5WY 0.8612
119 8G0 0.8595
120 4AV 0.8583
121 3MB 0.8581
122 TNL 0.8578
123 SRO 0.8576
124 4ME 0.8573
125 L98 0.8568
126 GJS 0.8563
127 MZM 0.8563
128 TSA 0.8556
129 Z5P 0.8555
130 MYI 0.8539
131 HS7 0.8539
132 OIA 0.8530
133 6VD 0.8513
134 1U1 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6P3H; Ligand: NQM; 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: 6p3h.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6P3H; Ligand: NQM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6p3h.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6P3H; Ligand: NQM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6p3h.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6P3H; Ligand: NQM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6p3h.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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