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 280 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 247 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 177 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: 71
This union binding pocket(no: 1) in the query (biounit: 4zxa.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4J7Q B7N 0.03648 0.40652 1.78571
2 4XF6 LIP 0.0122 0.4328 2.5641
3 4XF6 INS 0.0122 0.4328 2.5641
4 4XF6 ADP 0.0122 0.4328 2.5641
5 2I8T GDD 0.02951 0.40196 2.99401
6 1TT8 PHB 0.01329 0.41977 3.04878
7 5IVE 6E8 0.004734 0.44834 3.33333
8 5FWJ MMK 0.004385 0.42011 3.53982
9 5A3T MMK 0.0008129 0.48792 3.57143
10 5LUN ARG 0.006655 0.43512 3.57143
11 5IQT 6CU 0.0138 0.41598 3.57143
12 5IQT AKG 0.0125 0.41322 3.57143
13 5LUN OGA 0.00561 0.40958 3.57143
14 5C5T AKG 0.007819 0.40814 3.94737
15 3AVS OGA 0.0002889 0.47624 4.16667
16 3AVR OGA 0.0001313 0.47293 4.16667
17 4MLO PAM 0.005014 0.4248 4.34783
18 4RFR RHN 0.01215 0.41202 4.4335
19 5JSP DQY 0.006268 0.40319 4.47761
20 3MTX PGT 0.02585 0.41118 4.63576
21 5F3I 5UJ 0.004888 0.46883 4.7619
22 2Q8C AKG 0.0007429 0.46569 4.7619
23 5LY2 OGA 0.0003774 0.4396 4.7619
24 2Q8E OGA 0.0007284 0.43958 4.7619
25 2YBP 2HG 0.0009286 0.43537 4.7619
26 2P5B OGA 0.0031 0.43255 4.7619
27 2OS2 OGA 0.001099 0.43229 4.7619
28 5FWE OGA 0.0008791 0.42487 4.7619
29 3OPT AKG 0.004958 0.42444 4.7619
30 5KR7 6X9 0.005279 0.42138 4.7619
31 1GQG DCD 0.01164 0.41814 4.7619
32 4M8D 23J 0.01427 0.40012 4.7619
33 1LRH NLA 0.002614 0.43354 4.90798
34 4P7X YCP 0.01271 0.40918 5.13699
35 4P7X AKG 0.01271 0.40918 5.13699
36 5FP3 3JI 0.0002705 0.50027 5.35714
37 2QZT PLM 0.02291 0.41029 5.40541
38 1GT4 UNA 0.01669 0.40137 5.66038
39 5FLJ QUE 0.02248 0.40209 5.91398
40 3PUR 2HG 0.002774 0.43752 5.95238
41 5EOB 5QQ 0.04586 0.41452 5.95238
42 4NPL AKG 0.00471 0.40586 5.95238
43 5LGA 6VH 0.01711 0.42397 6
44 1OS7 TAU 0.02104 0.40188 6.36042
45 1OS7 AKG 0.02104 0.40188 6.36042
46 2VBF TPP 0.02814 0.40688 6.54762
47 2AIB ERG 0.01172 0.42256 7.14286
48 5IXG OTP 0.04465 0.41073 7.14286
49 1KQF MGD 0.03234 0.40931 7.14286
50 4IGQ OGA 0.0006356 0.40717 7.14286
51 5TFZ 7BC 0.0009982 0.45066 7.33333
52 5HCN DAO 0.002057 0.42865 7.7381
53 3W68 VIV 0.02068 0.40552 7.7381
54 4PSB GA3 0.01577 0.42473 7.74194
55 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.006233 0.42642 7.9646
56 4OCT AKG 0.0003698 0.47421 8.10811
57 2IFB PLM 0.01056 0.42029 8.39695
58 4QXB OGA 0.003817 0.42297 8.82353
59 4XBT 3ZQ 0.01408 0.40074 9.03226
60 3VQ2 LP4 LP5 MYR DAO 0.04917 0.40599 9.72222
61 3E8T UQ8 0.04812 0.4147 10.4545
62 5I0U DCY 0.001519 0.44483 10.5
63 1OGX EQU 0.01425 0.40268 10.687
64 3HX3 RET 0.003364 0.43765 11.3095
65 2Q0D ATP 0.02722 0.40884 11.3095
66 2GC0 PAN 0.002479 0.44417 12.5
67 1J3R 6PG 0.0009855 0.45383 13.6905
68 5G3U ITW 0.0421 0.41214 13.6905
69 3JRS A8S 0.005561 0.42689 17.3077
70 4XT2 43L 0.0232 0.40449 17.9487
71 3LVW GSH 0.04852 0.40088 19.6429
Pocket No.: 2; Query (leader) PDB : 4ZXA; Ligand: H8N; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4zxa.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZXA; Ligand: H8N; Similar sites found: 18
This union binding pocket(no: 3) in the query (biounit: 4zxa.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5BV3 M7G 0.01397 0.40901 2.97619
2 3RUU 37G 0.02774 0.40597 3.05677
3 3DEK RXD 0.03775 0.40138 3.21285
4 2RFZ CTR 0.02072 0.40222 3.53982
5 1EU8 TRE 0.007755 0.42866 4.16667
6 5HQA ACR 0.01285 0.41433 4.16667
7 5KBZ 3B2 0.04826 0.40002 4.16667
8 5A89 FMN 0.04846 0.40717 4.48718
9 2E56 MYR 0.03597 0.40248 4.86111
10 1ST0 GTG 0.02631 0.413 5.35714
11 2Q4H AMP 0.0203 0.41169 5.35714
12 4N1T 2GD 0.0299 0.40898 5.66038
13 5JGA 6KC 0.03188 0.40639 5.95238
14 5IXH OTP 0.02386 0.42307 6.21118
15 4IE6 UN9 0.02823 0.40557 6.54762
16 3AJH BL3 0.01806 0.40346 7.25806
17 4CE5 PDG 0.02689 0.40404 9.00901
18 2X6T ADP BMA 0.006798 0.42642 13.6905
Pocket No.: 4; Query (leader) PDB : 4ZXA; Ligand: H8N; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4zxa.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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