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Receptor
PDB id Resolution Class Description Source Keywords
2HJ4 1.8 Å EC: 1.4.99.4 CRYSTAL STRUCTURE OF ALCALIGENES FAECALIS AADH COMPLEX WITH NITROBENZYLAMINE ALCALIGENES FAECALIS KINETIC ISOTOPE EFFECT P-SUBSTITUTED BENZYLAMINES OXIDORED
Ref.: ISOTOPE EFFECTS REVEAL THAT PARA-SUBSTITUTED BENZYL ARE POOR REACTIVITY PROBES OF THE QUINOPROTEIN MECH AROMATIC AMINE DEHYDROGENASE. BIOCHEMISTRY V. 46 9250 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PNZ A:1203;
D:1201;
D:1202;
H:1204;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 4.29 uM
152.151 C7 H8 N2 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HJ4 1.8 Å EC: 1.4.99.4 CRYSTAL STRUCTURE OF ALCALIGENES FAECALIS AADH COMPLEX WITH NITROBENZYLAMINE ALCALIGENES FAECALIS KINETIC ISOTOPE EFFECT P-SUBSTITUTED BENZYLAMINES OXIDORED
Ref.: ISOTOPE EFFECTS REVEAL THAT PARA-SUBSTITUTED BENZYL ARE POOR REACTIVITY PROBES OF THE QUINOPROTEIN MECH AROMATIC AMINE DEHYDROGENASE. BIOCHEMISTRY V. 46 9250 2007
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2AGW - TSS C10 H12 N2 c1ccc2c(c1....
2 2HJ4 Kd = 4.29 uM PNZ C7 H8 N2 O2 c1cc(ccc1C....
3 2IUQ - TSS C10 H12 N2 c1ccc2c(c1....
4 2Q7Q Kd < 5 uM C2B C7 H8 Cl N c1cc(ccc1C....
5 2HXC - ABN C7 H9 N c1ccc(cc1)....
6 2HJB Kd = 40.3 uM PZM C8 H11 N O COc1ccc(cc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2AGW - TSS C10 H12 N2 c1ccc2c(c1....
2 2HJ4 Kd = 4.29 uM PNZ C7 H8 N2 O2 c1cc(ccc1C....
3 2IUQ - TSS C10 H12 N2 c1ccc2c(c1....
4 2Q7Q Kd < 5 uM C2B C7 H8 Cl N c1cc(ccc1C....
5 2HXC - ABN C7 H9 N c1ccc(cc1)....
6 2HJB Kd = 40.3 uM PZM C8 H11 N O COc1ccc(cc....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2AGW - TSS C10 H12 N2 c1ccc2c(c1....
2 2HJ4 Kd = 4.29 uM PNZ C7 H8 N2 O2 c1cc(ccc1C....
3 2IUQ - TSS C10 H12 N2 c1ccc2c(c1....
4 2Q7Q Kd < 5 uM C2B C7 H8 Cl N c1cc(ccc1C....
5 2HXC - ABN C7 H9 N c1ccc(cc1)....
6 2HJB Kd = 40.3 uM PZM C8 H11 N O COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PNZ; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PNZ 1 1
2 4NM 0.5625 0.848485
3 BPN 0.5625 0.777778
4 AAN 0.486486 0.634146
5 PPN 0.452381 0.644444
6 NPO 0.424242 0.657895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HJ4; Ligand: PNZ; Similar sites found with APoc: 71
This union binding pocket(no: 1) in the query (biounit: 2hj4.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2GQS C2R 2.96296
2 3A1C ACP 3.3241
3 4TWP AXI 3.7037
4 4LJ3 C2E 3.94265
5 2GMH FAD 4.44444
6 4P6C RES 4.44444
7 1M5W DXP 4.52675
8 1YQS BSA 4.58453
9 3A5Y KAA 4.63768
10 6G1P CIT 4.85714
11 3A7R LAQ 5.04451
12 2PHN GDP 5.11811
13 3LXK MI1 5.18518
14 4FE2 AIR 5.18518
15 1Z6T ADP 5.18518
16 4V15 PLP 5.18518
17 2RCU BUJ 5.81717
18 6H3O FAD 5.81717
19 4UXL 5P8 5.90062
20 2G30 ALA ALA PHE 5.92593
21 2HI4 BHF 5.92593
22 1LBF 137 5.92593
23 1IUP ALQ 5.92593
24 1B7Y FYA 5.92593
25 5T8U LPA 5.92593
26 5UFN SAH 6.30252
27 5VM6 9EG 6.66667
28 2CM4 RCL 6.66667
29 4AT3 LTI 6.66667
30 5GQX GLC GLC GLC GLC GLC GLC GLC 6.66667
31 2IU8 PLM 6.66667
32 3ZUY TCH 6.92521
33 3VC3 C6P 6.97674
34 4ZUL UN1 7.20222
35 3LXN MI1 7.2327
36 4U8P UDP 7.40741
37 1LLU NAD 7.40741
38 5H2D ERG 7.75623
39 1OPK P16 8.03324
40 5DYO FLU 8.14815
41 1F5F DHT 8.29268
42 4URS C2E 8.51064
43 4EWH T77 8.72727
44 4NG2 OHN 8.84956
45 5TCI MLI 8.88889
46 2IV3 UDP 8.88889
47 5UAV TFB 8.88889
48 1KDK DHT 9.60452
49 5A89 FMN 9.61539
50 5A89 ADP 9.61539
51 2C91 NAP 9.62963
52 5ZHO A2G GLA FUC 9.87654
53 4HKP TKW 9.9359
54 3C0G 3AM 10.3704
55 1W78 ADP 10.3704
56 1KUV CA5 10.3704
57 3ZJX BOG 10.3704
58 1CJW COT 10.8434
59 5OFI 9TQ 11.4754
60 3O9L LPN 11.8519
61 2QCD U5P 11.9231
62 2J3M ATP 12.4654
63 2J3M PRI 12.4654
64 5CX8 3DO 12.5926
65 3AR5 TM1 13.3333
66 5WO4 B7V 14.8148
67 5LXT GTP 16.7832
68 2VMG MBG 17.1975
69 3VSV XYS 21.4815
70 2J9C ATP 24.3697
71 5U6C 7YS 25.1852
Pocket No.: 2; Query (leader) PDB : 2HJ4; Ligand: PNZ; Similar sites found with APoc: 30
This union binding pocket(no: 2) in the query (biounit: 2hj4.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1OUK 084 2.96296
2 3HCH RSM 3.42466
3 6FOF LAT 4.44444
4 1KC7 PPR 4.44444
5 5EW9 5VC 4.44444
6 2IMP LAC 4.44444
7 6GNO XDI 4.44444
8 3TD3 GLY 4.87805
9 1ONI BEZ 5.7971
10 4NS0 PIO 6.01504
11 5GP0 GPP 6.04027
12 3CQO FUC 6.66667
13 4JH6 FCN 6.66667
14 1VRP ADP 6.92521
15 4MPO AMP 7.18954
16 1F9V ADP 7.40741
17 3GD8 GOL 7.40741
18 2IW3 ADP 7.40741
19 5FPE 3TR 7.40741
20 6B2W AG2 8.14815
21 3O0W MAN MAN MAN GLC 8.42491
22 1SL6 GAL NDG FUC 8.88889
23 6D5H FV7 9.58084
24 6D59 FVJ 9.58084
25 6D5J FV4 9.58084
26 6D56 FVM 9.58084
27 4TVD BGC 10.3704
28 1II7 DA 11.8519
29 5LY1 PPI 13.3333
30 2QHV OC9 15.5556
Pocket No.: 3; Query (leader) PDB : 2HJ4; Ligand: PNZ; Similar sites found with APoc: 16
This union binding pocket(no: 3) in the query (biounit: 2hj4.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5JIB OIA 2.67062
2 1Z82 G3H 4.1791
3 1Z82 G3P 4.1791
4 1QKQ MAN 5.18518
5 5LV1 78T 5.18518
6 5MZI FYK 5.92593
7 4CFT H4B 6.09418
8 4X8N GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 8.28729
9 4GLW 0XT 9.5082
10 6D55 FWA 9.58084
11 3GUZ PAF 10.3704
12 1WD4 AHR 15.5556
13 1XXR MAN 15.5556
14 2P7Q GG6 16.5414
15 5EHS 2JJ 20
16 5EHS 5OY 20
Pocket No.: 4; Query (leader) PDB : 2HJ4; Ligand: PNZ; Similar sites found with APoc: 32
This union binding pocket(no: 4) in the query (biounit: 2hj4.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1D6S MET PLP 2.96296
2 2XGT NSS 3.3241
3 2GVJ DGB 3.7037
4 5UIU 8CG 4.15512
5 1X54 4AD 4.15512
6 4WHZ 3NL 4.44444
7 5B3A 0JO 4.44444
8 4LH0 GLV 4.44444
9 5EOB 5QQ 5.18518
10 1G51 AMO 5.18518
11 6DVH FMN 5.18518
12 1WPY BTN 5.18518
13 6D6L FY4 5.29412
14 6C2Z P1T 5.92593
15 3VX3 ADP 5.92593
16 4XTX 590 5.92593
17 6AMI TRP 6.66667
18 4E1Z 0MX 7.2165
19 4GJ3 0XP 7.61589
20 2ART LPA AMP 8.14815
21 1F0X FAD 8.58726
22 1JCM 137 9.62963
23 5T2Z 017 10.101
24 4CLI 5P8 10.3704
25 3HXU A5A 10.3704
26 3PC3 P1T 11.9114
27 2QBU SAH 12.5
28 1PVN MZP 13.3333
29 1N07 FMN 13.4969
30 5EYK 5U5 15.2542
31 1MI3 NAD 19.2593
32 2QHS OCA 23.7037
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