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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 with APoc: 192
This union binding pocket(no: 1) in the query (biounit: 1y4z.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1HYH NAD 2.91262
2 2OBD 2OB 3.11111
3 6F97 FAD 3.55556
4 4TMC FMN 3.55556
5 4KBY C2E 3.86473
6 5GWE GWM 3.95062
7 4AT0 FAD 4
8 4MOP 2H5 4
9 5O4J 9KH 4
10 5O4J PJL 4
11 5O4J SAH 4
12 1V8K ANP 4
13 4ZUL UN1 4
14 5K7K 6RJ 4.40252
15 6F6E PLM 4.43038
16 5AAV GW5 4.44444
17 4YDQ HFG 4.44444
18 4YDQ ANP 4.44444
19 2HI4 BHF 4.44444
20 2XBN PMP 4.44444
21 1O5R FR9 4.49438
22 1XMY ROL 4.52261
23 3E8T UQ8 4.54545
24 2DPM SAM 4.57746
25 4UP3 FAD 4.77707
26 3HKW IX6 4.88889
27 4MIB 28M 4.88889
28 1FEC FAD 4.88889
29 2OFV 242 4.88889
30 2ZRU FMN 4.88889
31 4AUT FAD 4.91453
32 5WB6 9ZM 4.91803
33 3O84 HTJ 4.96324
34 4S3R 7SA 5.02874
35 2P4Y C03 5.05415
36 6F7L FAD 5.20362
37 5XJN 88L 5.27473
38 5LX9 OLB 5.28169
39 5LX9 OLA 5.28169
40 2WM4 VGJ 5.28736
41 4XRZ SI6 5.33333
42 4RFM 3P6 5.33333
43 2XCG XCG 5.33333
44 3OTI TYD 5.52764
45 4IY7 0JO 5.54156
46 4IYO 0JO 5.54156
47 4IY7 KOU 5.54156
48 3VHE 42Q 5.57103
49 4X6I 3Y1 5.5814
50 2Z7I 742 5.58824
51 3OGN 3OG 5.64516
52 5A0U CHT 5.66406
53 1LSS NAD 5.71429
54 3LN0 52B 5.77778
55 5K52 OCD 5.77778
56 3TTC ADP 5.77778
57 4HA6 FAD 5.77778
58 3LAD FAD 5.77778
59 5K4W THR 5.77778
60 4LHD GLY 5.77778
61 2IV3 UDP 5.84795
62 3CV6 NAP 5.88235
63 3CV6 HXS 5.88235
64 5ZI2 ADP 6.08696
65 3IA4 MTX 6.17284
66 5U8U FAD 6.22222
67 5MDH NAD 6.22222
68 3KXW 1ZZ 6.22222
69 5K53 STE 6.22222
70 4MDH NAD 6.22222
71 1NAA 6FA 6.22222
72 6EL3 NAP 6.22222
73 6GL8 F3Q 6.39535
74 4NON GDP 6.53846
75 4QWT ACD 6.64062
76 2QHV OC9 6.66667
77 3EE4 MYR 6.66667
78 6ES0 BW8 6.66667
79 3QDC RET 6.66667
80 6CUZ FEV 6.66667
81 1LDN NAD 6.66667
82 1X87 NAD 6.66667
83 5M3Z PLP 6.78392
84 5M3Z NLE 6.78392
85 5M3Z PY6 6.78392
86 3U3U EAH 6.86695
87 4NKW PLO 7.08502
88 5NTP 98E 7.11111
89 2GKS ADP 7.11111
90 3AB1 FAD 7.11111
91 3A51 VDY 7.11111
92 5FAH 5VT 7.14286
93 2RDT 2RD 7.23514
94 2RDT FMN 7.23514
95 1OPK P16 7.27273
96 6BSX E7S 7.30337
97 6BSX GDP 7.30337
98 3E5H GNP 7.30337
99 4Q0P 0MK 7.30769
100 6F68 4EU 7.31707
101 6F68 GSH 7.31707
102 5U3B 7TD 7.35786
103 1REO FAD 7.40741
104 2C6Q IMP 7.40741
105 1RM6 PCD 7.55556
106 5FAW CHT 7.55556
107 1DEK DGP 7.55556
108 6C1R EFD 7.81991
109 4RD0 GDP 7.95181
110 1PZO CBT 7.98479
111 1UWK NAD 8.00781
112 1UWK URO 8.00781
113 3VVY ET 8.24742
114 3KXC PLM 8.24742
115 5GT9 NAP 8.36502
116 2NNQ T4B 8.39695
117 2BL9 NDP 8.40336
118 5HCN DAO 8.42912
119 3KDN CAP 8.44444
120 3AXB FAD 8.44444
121 5G3U FDA 8.44444
122 4YRY NAD 8.44444
123 5DI3 GNP 8.44444
124 1B8U NAD 8.81459
125 1FP1 HCC 8.87097
126 3RET SAL 8.91089
127 3RET PYR 8.91089
128 3KRB NAP 8.98204
129 2CSN CKI 9.09091
130 3SSO SAH 9.33333
131 4PGK Y69 9.33333
132 3QFA FAD 9.48276
133 2ZIF SAM 9.77778
134 6GAS FAD 9.77778
135 4UA3 COA 9.79381
136 3PA8 621 9.84252
137 6BYM HC3 9.85222
138 4PKI ATP 9.87654
139 1FQK GDP 10.2041
140 5ECP ATP 10.3139
141 5ECP JAA 10.3139
142 5ECP MET 10.3139
143 5UWA 8ND 10.3448
144 1XVB BHL 10.5882
145 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 10.6667
146 5ZBR ANP 10.6667
147 3KV8 FAH 10.7914
148 2UXI G50 10.9524
149 4USF 6UI 11.1842
150 5LWY OLA 11.215
151 6CAY ERG 11.2426
152 4O0L NDP 11.2727
153 5ZZB ATP 11.7647
154 4CBX ATP 11.811
155 4CBU ATP 11.811
156 5W7B MYR 12.0567
157 1J3I WRA 12.4444
158 4B1V ATP 12.5
159 4B1V LAB 12.5
160 5G5W R8C 12.8571
161 2BNE U5P 12.8631
162 1V97 MTE 12.8889
163 5MWE TCE 14.2857
164 2OKL BB2 14.5946
165 6BMS PLM 14.6667
166 3G4G D71 14.6667
167 3BFF FPM 15.1111
168 1TU3 GNP 15.1899
169 3REF GDP 15.4639
170 3HUJ AGH 16.2602
171 1FQJ GDP 16.6667
172 2QIE 8CS 16.8919
173 4GFD 0YB 17.561
174 4RLT FSE 17.7215
175 1LQY BB2 19.0217
176 5MT9 SRO 19.0476
177 5Z84 PEK 19.1489
178 5ZCO PEK 19.1489
179 5ZCO TGL 19.1489
180 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 19.1919
181 6AMI TRP 20
182 2HJ3 FAD 20
183 3FGZ BEF 21.875
184 1Z08 GNP 22.3529
185 4QC6 30N 24.0223
186 3G08 FEE 24.2424
187 3A4V PYR 24.9211
188 3A4V NAD 24.9211
189 3KMZ EQO 26.3158
190 2F5Z FAD 26.5625
191 1MHW BP4 CYS DAR TYR PEA 30.9524
192 2HV8 GTP 39.0625
Pocket No.: 2; Query (leader) PDB : 1Y4Z; Ligand: PCI; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 1y4z.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3MKH FAD 5.02283
2 1AE1 NAP 5.49451
3 4WZ8 3W7 6.22222
4 4RC8 STE 6.75676
5 1TB3 FMN 8.52273
6 1L3I SAH 8.85417
7 3H0A D30 8.88889
8 1DKF BMS 9.3617
9 1PR9 NAP 9.83607
10 6A5Y 9CR 11.4035
11 2GV8 FAD 11.6331
12 3QWI NAP 23.1111
Pocket No.: 3; Query (leader) PDB : 1Y4Z; Ligand: PCI; 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: 1y4z.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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