Receptor
PDB id Resolution Class Description Source Keywords
1Y4Z 2 Å EC: 1.7.99.4 THE CRYSTAL STRUCTURE OF NITRATE REDUCTASE A, NARGHI, IN COMPLEX WITH THE Q-SITE INHIBITOR PENTACHLOROPHENOL ESCHERICHIA COLI NITRATE REDUCTION ELECTRON TRANSFER MEMBRANE PROTEIN Q- SITE OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF A QUINOL BINDING SITE OF ESCHERICHIA COLI NITRATE REDUCTASE A J.BIOL.CHEM. V. 280 14836 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6MO A:3800;
Part of Protein;
none;
submit data
95.94 Mo [Mo+6...
AGA A:1309;
Invalid;
none;
submit data
455.457 C19 H36 O10 P CCCCC...
F3S B:1803;
B:1805;
Part of Protein;
Part of Protein;
none;
none;
submit data
295.795 Fe3 S4 S1[Fe...
HEM C:806;
C:807;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MD1 A:1800;
A:2800;
Part of Protein;
Part of Protein;
none;
none;
submit data
740.557 C20 H26 N10 O13 P2 S2 c1nc2...
PCI C:1808;
Valid;
none;
Ki = 57 nM
266.337 C6 H Cl5 O c1(c(...
SF4 A:1801;
B:1802;
B:1804;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Y4Z 2 Å EC: 1.7.99.4 THE CRYSTAL STRUCTURE OF NITRATE REDUCTASE A, NARGHI, IN COMPLEX WITH THE Q-SITE INHIBITOR PENTACHLOROPHENOL ESCHERICHIA COLI NITRATE REDUCTION ELECTRON TRANSFER MEMBRANE PROTEIN Q- SITE OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF A QUINOL BINDING SITE OF ESCHERICHIA COLI NITRATE REDUCTASE A J.BIOL.CHEM. V. 280 14836 2005
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3IR7 - MD1 C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
2 3IR5 - MD1 C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
3 1Q16 - AGA C19 H36 O10 P CCCCCCCC(=....
4 1Y5N Ki = 57 nM PCI C6 H Cl5 O c1(c(c(c(c....
5 1Y4Z Ki = 57 nM PCI C6 H Cl5 O c1(c(c(c(c....
6 1SIW - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3IR7 - MD1 C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
2 3IR5 - MD1 C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
3 1Q16 - AGA C19 H36 O10 P CCCCCCCC(=....
4 1Y5N Ki = 57 nM PCI C6 H Cl5 O c1(c(c(c(c....
5 1Y4Z Ki = 57 nM PCI C6 H Cl5 O c1(c(c(c(c....
6 1SIW - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3IR7 - MD1 C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
2 3IR5 - MD1 C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
3 1Q16 - AGA C19 H36 O10 P CCCCCCCC(=....
4 1Y5N Ki = 57 nM PCI C6 H Cl5 O c1(c(c(c(c....
5 1Y4Z Ki = 57 nM PCI C6 H Cl5 O c1(c(c(c(c....
6 1SIW - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PCI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PCI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Y4Z; Ligand: PCI; Similar sites found: 5
This union binding pocket(no: 1) in the query (biounit: 1y4z.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2IV3 UDP 0.01052 0.42643 5.84795
2 2QHV OC9 0.001646 0.40151 6.66667
3 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.003656 0.4117 10.6667
4 3BFF FPM 0.02152 0.41121 15.1111
5 3FGZ BEF 0.008833 0.4073 21.875
Pocket No.: 2; Query (leader) PDB : 1Y4Z; Ligand: PCI; Similar sites found: 114
This union binding pocket(no: 2) in the query (biounit: 1y4z.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZGE ASP 0.003363 0.41955 2.53906
2 4WBD CIT 0.0006744 0.45036 2.66667
3 1JN2 SFP 0.003555 0.47398 2.95359
4 3O03 GCO 0.003732 0.42555 3.09278
5 4AF5 CIT 0.002095 0.40891 3.15789
6 1XX4 BAM 0.0005859 0.4627 3.44828
7 3LTW HLZ 0.0006253 0.42992 3.57143
8 1KC7 PPR 0.0009026 0.4364 3.71094
9 4O8A 2OP 0.005223 0.4188 3.71094
10 3IHB TRS 0.02234 0.41604 4
11 1T3D CYS 0.005466 0.40329 4
12 2QGI UDP 0.001872 0.4009 4.03226
13 4EXO PYR 0.0064 0.40719 4.10959
14 3QDT A2G GAL 0.002409 0.42595 4.1958
15 3QDW A2G 0.005876 0.41643 4.1958
16 3QDX A2G GAL 0.006044 0.40829 4.1958
17 3QDV A2G 0.01098 0.40385 4.1958
18 1FDJ 13P 0.001707 0.4031 4.40771
19 2Q37 3AL 0.001385 0.40615 4.41989
20 4HZO COA 0.0004173 0.41305 4.44444
21 3A8U PLP 0.0003486 0.42636 4.45434
22 2ZWS PLM 0.02033 0.40689 4.49219
23 2W8Q SIN 0.001862 0.42309 4.51745
24 1Y42 TYR 0.0005357 0.41183 4.84694
25 1G0V NAG 0.001374 0.46174 4.86322
26 2HW1 FRU 0.001102 0.40771 4.88889
27 2ZJ5 ADP 0.001223 0.40722 4.88889
28 3B8I OXL 0.001786 0.45002 5.22648
29 1NX4 AKG 0.001038 0.40942 5.33333
30 3RKR NAP 0.000322 0.40054 5.33333
31 4M5P MLA 0.0008815 0.46489 5.40541
32 1IYE PGU 0.02288 0.41647 5.50162
33 2Y7P SAL 0.0002589 0.41875 5.50459
34 2J0W ASP 0.003417 0.41193 5.56793
35 1YOA FMN 0.01468 0.41417 5.66038
36 2VWT PYR 0.002642 0.41667 5.77778
37 1YBH P22 0.0001679 0.40793 5.85938
38 3UDG TMP 0.006376 0.41479 5.98007
39 1RYI GOA 0.003902 0.44478 6.02094
40 3TKA CTN 0.004267 0.42206 6.05187
41 1GJW GLC 0.0006704 0.44187 6.12245
42 3I7S PYR 0.003525 0.41864 6.16438
43 4W6Z ETF 0.01022 0.40529 6.22222
44 1H8G CHT 0.01395 0.4153 6.31579
45 9LDB OXM 0.001977 0.44788 6.3253
46 9LDT OXM 0.002062 0.447 6.3253
47 3BRE C2E 0.001798 0.40957 6.42458
48 2Q3M MLA 0.004419 0.42216 6.44172
49 4E28 9MZ 0.001909 0.40989 6.46154
50 2XI7 XI7 0.00839 0.42663 6.52174
51 4RJK PYR 0.00008738 0.52788 6.66667
52 2Q8H TF4 0.0001848 0.48584 6.66667
53 1PDZ PGA 0.0009069 0.44469 6.66667
54 3R51 MMA 0.007044 0.41278 6.875
55 3UCJ AZM 0.0002455 0.41056 7.04846
56 2YD6 FLC 0.008406 0.42618 7.07547
57 1Y1A GSH 0.003566 0.44723 7.10383
58 3F81 STT 0.005328 0.4184 7.10383
59 1P9B HDA 0.0007285 0.41612 7.11111
60 2F7C CCU 0.001248 0.40996 7.11111
61 1Q11 TYE 0.0009991 0.40027 7.11111
62 2XDQ MGX 0.0002948 0.47648 7.55556
63 2W3L DRO 0.002939 0.43035 7.63889
64 4JCA CIT 0.003316 0.43699 7.78443
65 1SS4 GSH 0.001143 0.47855 7.84314
66 3ZPG 5GP 0.007811 0.4107 7.8534
67 1GVF PGH 0.0001926 0.42989 8
68 2O66 FLC 0.0004126 0.42463 8.14815
69 2EB5 OXL 0.002231 0.40978 8.2397
70 3VPD BUA 0.002723 0.46127 8.44444
71 3VPD CIT 0.01704 0.40241 8.44444
72 3BY8 MLT 0.002512 0.41759 8.4507
73 2IZ1 ATR 0.0031 0.40208 8.86076
74 2BO4 FLC 0.004796 0.4057 8.88889
75 3CEV ARG 0.00009935 0.42856 9.0301
76 1V6A TRE 0.001547 0.40351 9.03614
77 1R37 ETX 0.001444 0.41654 9.2219
78 3I6B KDO 0.0002868 0.41616 9.44444
79 1XE7 GUN 0.002972 0.43012 9.85222
80 1O9U ADZ 0.0009044 0.454 10.2857
81 1BTN I3P 0.01047 0.42504 10.3774
82 1HQL GLA MBG 0.002398 0.41845 10.5058
83 1Z42 HBA 0.01805 0.41459 10.6667
84 1NME 159 0.001268 0.44722 10.9589
85 1HFA PIO 0.02054 0.41382 11.0727
86 3SQG COM 0.002923 0.43965 11.1111
87 2BZ1 TAU 0.006652 0.4318 11.2245
88 2VQ5 HBA 0.005382 0.40357 11.4428
89 3L24 GOA 0.003252 0.42831 11.5556
90 3KYF 5GP 5GP 0.0002484 0.40174 11.6883
91 1G8S MET 0.002831 0.40387 11.7391
92 4BI7 PGA 0.0005501 0.40432 12.0623
93 3GF2 SAL 0.00819 0.40244 12.3288
94 1WTC ACP 0.002153 0.42042 12.3839
95 2FPU HSO 0.002334 0.41895 14.2045
96 1DL7 NCH 0.02538 0.40192 14.2857
97 1UO5 PIH 0.0003037 0.50026 14.7059
98 1IS3 LAT 0.001043 0.43375 14.8148
99 1Y7P RIP 0.003286 0.40128 15.2466
100 1Y75 NAG 0.0003622 0.40582 15.2542
101 2YIV YIV 0.0001138 0.48447 15.5556
102 2YIV NBN 0.005094 0.40459 15.5556
103 1I1Q TRP 0.0001855 0.41513 15.625
104 4A3X LAT 0.01126 0.40334 16.7401
105 1SC3 MLI 0.002572 0.42469 17.0455
106 1NU4 MLA 0.02681 0.40069 18.5567
107 3S9K CIT 0.004391 0.45075 19.4915
108 1PTR PRB 0.000189 0.46512 20
109 1T0S BML 0.001209 0.43917 23.2558
110 1TUV VK3 0.007698 0.41099 24.5614
111 2V5E SCR 0.001515 0.45349 27.7228
112 2BOI MFU 0.0008453 0.4077 30.9735
113 1H2K OGA 0.003291 0.40148 34.1463
114 1JAC AMG 0.01476 0.40546 40
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