Receptor
PDB id Resolution Class Description Source Keywords
4N4J 1.8 Å EC: 1.7.3.4 KUENENIA STUTTGARTIENSIS HYDROXYLAMINE OXIDOREDUCTASE CANDIDATUS KUENENIA STUTTGARTIENSIS C-TYPE CYTOCHROME OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF BIOLOGICAL NO GENERATION BY OCT OXIDOREDUCTASES. J.BIOL.CHEM. V. 289 1228 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:604;
A:603;
A:602;
A:601;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
HEM A:616;
A:611;
A:615;
A:609;
A:613;
A:610;
A:614;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
HEC A:612;
Part of Protein;
none;
submit data
618.503 C34 H34 Fe N4 O4 CC=C1...
HG1 A:606;
A:608;
A:607;
A:605;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
377.473 C18 H35 N O7 C1CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4N4J 1.8 Å EC: 1.7.3.4 KUENENIA STUTTGARTIENSIS HYDROXYLAMINE OXIDOREDUCTASE CANDIDATUS KUENENIA STUTTGARTIENSIS C-TYPE CYTOCHROME OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF BIOLOGICAL NO GENERATION BY OCT OXIDOREDUCTASES. J.BIOL.CHEM. V. 289 1228 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4N4L - HG1 C18 H35 N O7 C1CCC(CC1)....
2 4N4M - PHZ C6 H8 N2 c1ccc(cc1)....
3 4N4J - HG1 C18 H35 N O7 C1CCC(CC1)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4N4L - HG1 C18 H35 N O7 C1CCC(CC1)....
2 4N4M - PHZ C6 H8 N2 c1ccc(cc1)....
3 4N4J - HG1 C18 H35 N O7 C1CCC(CC1)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4N4L - HG1 C18 H35 N O7 C1CCC(CC1)....
2 4N4M - PHZ C6 H8 N2 c1ccc(cc1)....
3 4N4J - HG1 C18 H35 N O7 C1CCC(CC1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HG1; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HG1 1 1
2 2CV 0.529412 0.857143
3 HG9 0.529412 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4n4j.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found: 134
This union binding pocket(no: 2) in the query (biounit: 4n4j.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4KCT PYR 0.01391 0.41595 1.40281
2 4KCT FDP 0.02126 0.40015 1.40281
3 2FGQ MLT 0.00332 0.46047 1.50602
4 2Z9V PXM 0.02468 0.40909 1.53061
5 4WBD ADP 0.02328 0.42483 1.6
6 3BK2 U5P 0.01547 0.40591 1.6
7 1Q11 TYE 0.01738 0.41603 1.6129
8 1MZV AMP 0.008993 0.41987 1.70213
9 1E4E PHY 0.01053 0.40539 1.74927
10 4RJK PYR 0.04674 0.4147 1.8
11 1Z45 GAL 0.03483 0.40223 1.8
12 4EPL JAI 0.01389 0.40065 1.8
13 3ZUY TCH 0.01926 0.40571 1.85759
14 1A5Z OXM 0.007897 0.45501 1.88088
15 3M6W SAM 0.01337 0.4013 1.93966
16 3VCA PRO 0.01216 0.42547 1.94175
17 3WCS MAN NAG GAL 0.01846 0.4065 1.9685
18 3WCS MAN NAG 0.03274 0.40347 1.9685
19 2JFV FLC 0.04747 0.40442 2.06186
20 2Y7G AAE 0.00314 0.42607 2.12766
21 3LTW HLZ 0.03075 0.41367 2.14286
22 1QH9 LAC 0.04361 0.40624 2.15517
23 3IB9 BTN 0.005509 0.45957 2.2
24 4L7I SAM 0.007514 0.40757 2.2113
25 1XX4 BAM 0.004911 0.4436 2.29885
26 3QV9 QV7 0.01869 0.41922 2.40481
27 1FP2 SAH 0.01571 0.40198 2.55682
28 4O8A 2OP 0.003548 0.48105 2.6
29 1A59 CIT 0.02204 0.42603 2.6455
30 4B9E FAH 0.008345 0.44718 2.65781
31 1TV5 N8E 0.003824 0.41512 2.7088
32 1TV5 ORO 0.0094 0.40557 2.7088
33 1TV5 A26 0.003751 0.4053 2.7088
34 1V6A TRE 0.041 0.4031 2.71084
35 4C81 CDP 0.003361 0.41191 2.71739
36 3NOJ PYR 0.00131 0.46993 2.94118
37 1ZS6 ADP 0.02094 0.40811 2.95858
38 3E5P PPI 0.01547 0.46132 2.96496
39 4B16 NAG 0.03346 0.43515 3.00752
40 4M7F BM3 0.01138 0.40767 3.09735
41 1HFA PIO 0.005602 0.47287 3.11419
42 1Z4V DAN 0.02015 0.40112 3.2
43 1EYE PMM 0.01112 0.41188 3.21429
44 3W54 RNB 0.01623 0.40141 3.34347
45 4E28 9MZ 0.04906 0.40372 3.38462
46 4OYA 1VE 0.003148 0.40107 3.40426
47 1XE7 GUN 0.003363 0.4823 3.44828
48 2BZ1 TAU 0.01815 0.45856 3.57143
49 1UJ2 C5P 0.001574 0.4086 3.57143
50 3WAS BGC BMA 0.0005975 0.40391 3.58974
51 4FGC PQ0 0.002706 0.45845 3.63636
52 4COQ SAN 0.03387 0.41163 3.64372
53 4K30 NLG 0.01162 0.42397 3.75
54 2OHV NHL 0.02282 0.40646 3.78788
55 3JQ3 ADP 0.01866 0.4063 3.82514
56 1ML4 PAL 0.002393 0.41722 3.8961
57 1Z6K OAA 0.001442 0.45117 4.09556
58 3ZPG 5GP 0.02356 0.43669 4.18848
59 1LDM OXM 0.01006 0.41778 4.25532
60 2WL9 MBD 0.001794 0.40986 4.2623
61 4Q3F TLA 0.04282 0.40663 4.2735
62 1YOA FMN 0.006819 0.48359 4.40252
63 3BRE C2E 0.04337 0.40636 4.46927
64 1SS4 CIT 0.002261 0.51521 4.57516
65 1SS4 GSH 0.02169 0.45081 4.57516
66 2YDW WSH 0.008882 0.4201 4.57516
67 2O2C G6Q 0.01066 0.40518 4.6
68 3NGU ADP 0.01089 0.40844 4.63576
69 2W3L DRO 0.03481 0.42746 4.86111
70 1SQ5 ADP 0.01348 0.4084 4.87013
71 1SQ5 PAU 0.03004 0.40518 4.87013
72 4N69 SER 0.00297 0.4628 4.8951
73 3B9Z CO2 0.0006092 0.49592 4.89691
74 3F81 STT 0.005345 0.47148 4.91803
75 1R6W 164 0.009055 0.40798 4.96894
76 4JP3 CIT 0.01934 0.40187 5.02092
77 2NZ2 ASP 0.02766 0.40683 5.08475
78 2Q8M AMP 0.01599 0.40531 5.12048
79 4NAO AKG 0.01646 0.4324 5.21472
80 1Z42 HBA 0.01126 0.46842 5.32544
81 1Z41 FMN 0.01022 0.40591 5.32544
82 1AX2 NDG GAL 0.0153 0.41855 5.43933
83 1NXJ GLV 0.004236 0.43866 5.46448
84 1NXJ TLA 0.004698 0.41727 5.46448
85 3F8C HT1 0.01966 0.41818 5.55556
86 4QVH FLC 0.004976 0.49621 5.6
87 4HA6 PXM 0.01813 0.41984 5.6
88 1O7N IND 0.001332 0.42092 5.6701
89 2YP9 SIA CMO 0.002036 0.43135 5.8
90 1Y7P RIP 0.04635 0.40494 5.8296
91 1F1V DHY 0.001461 0.45893 5.88235
92 4QDC ASD 0.001466 0.40507 5.89744
93 1JN2 SFP 0.003057 0.51062 5.90717
94 4GO7 THR 0.009389 0.41907 6
95 1RYI GOA 0.006972 0.48938 6.02094
96 1LYX PGA 0.01299 0.40533 6.04839
97 4EXO PYR 0.03002 0.42482 6.16438
98 3K3G MMU 0.01031 0.42879 6.17647
99 1ECM TSA 0.02942 0.40156 6.42202
100 3SQG COM 0.03186 0.43636 6.45161
101 2VQ5 LDP 0.006887 0.46555 6.46766
102 2VQ5 HBA 0.03103 0.41854 6.46766
103 3E81 SLB 0.04067 0.40327 6.70732
104 4PB2 5UD 0.002552 0.42168 6.83962
105 4M5P MLA 0.009453 0.46616 6.87961
106 4M5P 23W 0.04306 0.41658 6.87961
107 3R51 MMA 0.01438 0.44831 7.5
108 1H16 PYR 0.01388 0.44229 7.6
109 3KPE TM3 0.02682 0.41657 7.69231
110 4K7O EKZ 0.02235 0.42572 7.7381
111 1C3V PDC 0.02903 0.41021 7.7551
112 3RF4 FUN 0.02632 0.40781 7.75862
113 4LO6 SIA GAL 0.004476 0.46415 7.89474
114 1SC3 MLI 0.02494 0.42903 7.95455
115 3A1I UNU 0.01305 0.41296 8
116 2ZX2 RAM 0.02711 0.41562 8.20513
117 1UW1 ADP 0.01107 0.42988 8.75
118 3O2K QRP 0.019 0.40596 9.07173
119 1Y1A GSH 0.01835 0.46404 9.83607
120 1Y75 NAG 0.004864 0.43602 10.1695
121 2O66 FLC 0.02859 0.41052 10.3704
122 1BTN I3P 0.01091 0.47814 10.3774
123 4G28 0W8 0.01813 0.41088 10.7843
124 1NF8 ISC 0.01024 0.41337 12.0773
125 1FWE HAE 0.0253 0.40447 12.2642
126 1NU4 MLA 0.00607 0.4318 12.3711
127 3I6B KDO 0.03207 0.40388 12.7778
128 3EJ0 11X 0.0012 0.47167 14.7959
129 1YRX FMN 0.01022 0.4059 14.876
130 3QDY CBS 0.02148 0.42659 15.3846
131 3GM5 CIT 0.03603 0.41031 15.7233
132 4NTX AMR 0.009041 0.43141 21.6667
133 1JAC AMG 0.03167 0.43651 35
134 1JOT GAL A2G 0.01896 0.406 35
Pocket No.: 3; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4n4j.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4N4J; Ligand: HG1; 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: 4n4j.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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