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Receptor
PDB id Resolution Class Description Source Keywords
4ZXA 2.49 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF HYDROQUINONE 1,2-DIOXYGENASE PNPCD IN C WITH CD2+ AND 4-HYDROXYBENZONITRILE PSEUDOMONAS SP. (STRAIN WBC-3) DIOXYGENASE HYDROQUINONE PATHWAY CUPIN OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF PNPCD, A TWO-SUBUNIT HYDROQUIN 1,2-DIOXYGENASE, REVEALS A NOVEL STRUCTURAL CLASS O FE2+-DEPENDENT DIOXYGENASES. J.BIOL.CHEM. V. 290 24547 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD X:401;
Z:401;
W:401;
Y:401;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
H8N X:402;
Z:402;
Y:402;
W:402;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
119.121 C7 H5 N O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZXA 2.49 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF HYDROQUINONE 1,2-DIOXYGENASE PNPCD IN C WITH CD2+ AND 4-HYDROXYBENZONITRILE PSEUDOMONAS SP. (STRAIN WBC-3) DIOXYGENASE HYDROQUINONE PATHWAY CUPIN OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF PNPCD, A TWO-SUBUNIT HYDROQUIN 1,2-DIOXYGENASE, REVEALS A NOVEL STRUCTURAL CLASS O FE2+-DEPENDENT DIOXYGENASES. J.BIOL.CHEM. V. 290 24547 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 4ZXA - H8N C7 H5 N O c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4ZXA - H8N C7 H5 N O c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 4ZXA - H8N C7 H5 N O c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: H8N; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 H8N 1 1
2 HQE 0.45 0.6875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZXA; Ligand: H8N; Similar sites found with APoc: 112
This union binding pocket(no: 1) in the query (biounit: 4zxa.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4J7Q B7N 1.78571
2 5TG5 JW8 2.04082
3 1GR0 NAD 2.38095
4 4XF6 ADP 2.5641
5 4XF6 LIP 2.5641
6 4XF6 INS 2.5641
7 2I8T GDD 2.99401
8 1TT8 PHB 3.04878
9 5FWJ MMK 3.53982
10 5LUN ARG 3.57143
11 5LUN OGA 3.57143
12 5IQT 6CU 3.57143
13 5IQT AKG 3.57143
14 3U6W KIV 3.57143
15 1D8C SOR 3.83481
16 5C5T AKG 3.94737
17 3AVR OGA 4.16667
18 6FUL E7Z 4.16667
19 6FXR AKG 4.16667
20 1SJD NPG 4.16667
21 5EEH P9P 4.16667
22 5EEH SAH 4.16667
23 4MLO PAM 4.34783
24 4RFR RHN 4.4335
25 5JSP DQY 4.47761
26 3MTX PGT 4.63576
27 5F3I 5UJ 4.7619
28 2Q8E OGA 4.7619
29 5FWE OGA 4.7619
30 2YBP 2HG 4.7619
31 2OS2 OGA 4.7619
32 5FP4 YC8 4.7619
33 1UNB AKG 4.7619
34 1UNB PN1 4.7619
35 5LY2 OGA 4.7619
36 4YRD 3IT 4.7619
37 5KR7 6X9 4.7619
38 1GQG DCD 4.7619
39 4M8D 23J 4.7619
40 1LRH NLA 4.90798
41 2YKX AKG 5.01475
42 4P7X YCP 5.13699
43 4P7X AKG 5.13699
44 6AMI TRP 5.30973
45 6AM8 PLT 5.30973
46 6AM8 TRP 5.30973
47 6F6D AKG 5.35714
48 5FP3 3JI 5.35714
49 4JX1 CAH 5.35714
50 2QZT PLM 5.40541
51 1GT4 UNA 5.66038
52 5FLJ QUE 5.91398
53 3PUR 2HG 5.95238
54 4NPL AKG 5.95238
55 5EOB 5QQ 5.95238
56 3N0Y APC 5.95238
57 5LGA 6VH 6
58 4QCK ASD 6.19469
59 1OS7 AKG 6.36042
60 1OS7 TAU 6.36042
61 2A1X AKG 6.54762
62 2VBF TPP 6.54762
63 6EXF LYS 6.54762
64 2IUW AKG 7.14286
65 2AIB ERG 7.14286
66 5IXG OTP 7.14286
67 1KQF MGD 7.14286
68 4IGQ OGA 7.14286
69 3KDM TES 7.14286
70 5TFZ 7BC 7.33333
71 6EHH 2GE 7.38636
72 5HCN DAO 7.7381
73 3NNF AKG 7.7381
74 4UBT 3G6 7.7381
75 4TWP AXI 7.7381
76 2G50 PYR 7.7381
77 3W68 VIV 7.7381
78 4PSB GA3 7.74194
79 2ARC ARA 7.92683
80 5FPX GLY SER SER HIS HIS HIS HIS HIS 7.9646
81 4OCT AKG 8.10811
82 1QIN GIP 8.19672
83 5ZFJ 9BF 8.33333
84 2IFB PLM 8.39695
85 4QXB OGA 8.82353
86 4AVV CD 8.82353
87 5VZ0 ADP 8.92857
88 2WA4 069 9.52381
89 5JWP AKG 9.52381
90 3VQ2 LP4 LP5 MYR DAO 9.72222
91 4XZ6 TMO 9.73451
92 5XPL 8C9 9.9631
93 4HSJ 6PC 10.119
94 3E8T UQ8 10.4545
95 5I0U DCY 10.5
96 1OGX EQU 10.687
97 5FYR INS 10.7143
98 3HX3 RET 11.3095
99 2Q0D ATP 11.3095
100 4Q0P 0MK 11.3095
101 5KBE IPH 11.3537
102 4M3P HCS 11.9048
103 2GC0 PAN 12.5
104 3SCH TB6 12.5
105 4KZV TRE 12.6866
106 1J3R 6PG 13.6905
107 5G3U ITW 13.6905
108 1NX4 AKG 14.2857
109 3JRS A8S 17.3077
110 3STD MQ0 17.5758
111 3LVW GSH 19.6429
112 3K0T BGC 20.2797
Pocket No.: 2; Query (leader) PDB : 4ZXA; Ligand: H8N; Similar sites found with APoc: 51
This union binding pocket(no: 2) in the query (biounit: 4zxa.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3BEJ MUF 2.94118
2 5BV3 M7G 2.97619
3 4AZW ATP 2.97619
4 3DCT 064 2.97872
5 3RUU 37G 3.05677
6 5A3T MMK 3.57143
7 1SR9 KIV 3.57143
8 1EWF PC1 4.12979
9 5HQA ACR 4.16667
10 5KBZ 3B2 4.16667
11 1E8G FAD 4.7619
12 6EMU SAM 5.07614
13 1HYH NAD 5.17799
14 1KEV NDP 5.30973
15 2Q4H AMP 5.35714
16 1ST0 GTG 5.35714
17 1RHC F42 ACN 5.45455
18 2VVM PRO 6.78466
19 1DRY AAG 7.14286
20 1DRY AKG 7.14286
21 4MG7 27H 7.14286
22 5IM3 DTP 7.14286
23 6F6J CUW 7.14286
24 6F6J SIN 7.14286
25 1FGX U5P 7.63889
26 2JEN GLC GLC BGC XYS BGC XYS 7.7381
27 2HZY DHJ 7.7381
28 3Q9N COA 7.80142
29 4CCK OGA 8.33333
30 4Y3O OGA 8.33333
31 4BXF AKG 8.33333
32 4AVV GHE 8.82353
33 2QL9 CIT 9.27835
34 1H2K OGA 9.52381
35 3P3N AKG 9.52381
36 4B7E OGA 9.52381
37 5YBN AKG 9.52381
38 2Y0I AKG 9.52381
39 1H2M OGA 9.52381
40 2XUM OGA 9.52381
41 5A7V BMA 11.3095
42 5A7V MAN 11.3095
43 4Y30 49L 12.5
44 2X6T ADP BMA 13.6905
45 5KWY C3S 14.2857
46 2ET1 GLV 14.4279
47 4B5W PYR 14.4531
48 2HKA C3S 14.6154
49 5TBM 79A 18.2609
50 5ML3 DL3 18.7919
51 1NWW HPN 25.5034
Pocket No.: 3; Query (leader) PDB : 4ZXA; Ligand: H8N; Similar sites found with APoc: 19
This union binding pocket(no: 3) in the query (biounit: 4zxa.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3DEK RXD 3.21285
2 2RFZ CTR 3.53982
3 1EU8 TRE 4.16667
4 4HXY ACA 4.7619
5 4N7C AEF 4.7619
6 1E8G FCR 4.7619
7 2E56 MYR 4.86111
8 5JGA 6KC 5.95238
9 5BSH PRO 6.13718
10 5IXH OTP 6.21118
11 3AJH BL3 7.25806
12 3E85 BSU 7.59494
13 4HWS 1B3 8.55457
14 4CE5 PDG 9.00901
15 4WE5 NAG NAG BMA 9.52381
16 3BL7 DD1 10.119
17 1EQ2 ADQ 13.6905
18 6GUE FB8 14.2857
19 2ZUV NDG 14.881
Pocket No.: 4; Query (leader) PDB : 4ZXA; Ligand: H8N; Similar sites found with APoc: 14
This union binding pocket(no: 4) in the query (biounit: 4zxa.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4UUG PXG 1.80723
2 5IVE 6E8 3.33333
3 2P5B OGA 4.7619
4 3OPT AKG 4.7619
5 3UXL CFI 4.7619
6 3I8T LBT 4.87805
7 5JBE GLC GLC GLC GLC GLC 5.35714
8 5ANU 58T 5.6962
9 2WSB NAD 7.14286
10 3GGO NAI 7.32484
11 4REI 3MV 8.60927
12 3O9L LPN 9.65909
13 5KEW 6SB 16.6667
14 5LI1 ANP 16.6667
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