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Receptor
PDB id Resolution Class Description Source Keywords
4CU1 1.89 Å EC: 1.14.13.39 STRUCTURE OF BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-[(2S)-3-AMINO-2-{5-[2-(6-AMINO- 4 -METHYLPYRIDIN-2-YL)ETHYL]PYRIDIN-3-YL}PROPYL]-4- ME THYLPYRIDIN-2-AMINE BOS TAURUS OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: NITRIC OXIDE SYNTHASE INHIBITORS THAT INTERACT WITH HEME PROPIONATE AND TETRAHYDROBIOPTERIN SHOW HIGH I SELECTIVITY. J.MED.CHEM. V. 57 4382 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:900;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
H4B B:600;
A:600;
Valid;
Valid;
none;
none;
submit data
241.247 C9 H15 N5 O3 C[C@@...
71S B:800;
A:800;
Valid;
Valid;
none;
none;
Ki = 19417 nM
376.498 C22 H28 N6 Cc1cc...
ACT A:860;
B:860;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GOL A:880;
B:880;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HEM A:500;
B:500;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CU1 1.89 Å EC: 1.14.13.39 STRUCTURE OF BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-[(2S)-3-AMINO-2-{5-[2-(6-AMINO- 4 -METHYLPYRIDIN-2-YL)ETHYL]PYRIDIN-3-YL}PROPYL]-4- ME THYLPYRIDIN-2-AMINE BOS TAURUS OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: NITRIC OXIDE SYNTHASE INHIBITORS THAT INTERACT WITH HEME PROPIONATE AND TETRAHYDROBIOPTERIN SHOW HIGH I SELECTIVITY. J.MED.CHEM. V. 57 4382 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4CU1 Ki = 19417 nM 71S C22 H28 N6 Cc1cc(nc(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4CU1 Ki = 19417 nM 71S C22 H28 N6 Cc1cc(nc(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4CU1 Ki = 19417 nM 71S C22 H28 N6 Cc1cc(nc(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: H4B; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 BHS 1 1
2 H4B 1 1
3 2K8 0.534483 0.903226
4 B62 0.526316 0.852459
5 44V 0.526316 0.852459
6 ZZZ 0.508475 0.852459
Ligand no: 2; Ligand: 71S; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 71S 1 1
2 S71 1 1
3 S42 0.589041 1
4 XFJ 0.564516 0.842105
5 7S9 0.486111 0.717391
6 W67 0.472973 0.717391
7 W66 0.472973 0.837209
8 7S7 0.467532 0.972973
9 XFK 0.466667 0.842105
10 W64 0.45 0.66
11 W30 0.45 0.647059
12 H65 0.45 0.6875
13 2IK 0.448718 0.842105
14 S5D 0.448718 0.842105
15 W80 0.444444 0.875
16 WOS 0.444444 0.615385
17 D8H 0.439024 0.734694
18 S20 0.4375 0.744186
19 EXI 0.432099 0.76087
20 1ET 0.426471 0.921053
21 W79 0.418605 0.875
22 XFN 0.411765 0.842105
23 12S 0.408451 0.923077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CU1; Ligand: H4B; Similar sites found with APoc: 49
This union binding pocket(no: 1) in the query (biounit: 4cu1.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3TG5 SAH 1.61663
2 3QF7 ANP 1.64384
3 5AHS FAD 1.74564
4 3PNL ADP 1.96078
5 3QXY SAM 2.0316
6 1MT6 SAH 2.14286
7 6F97 FAD 2.25734
8 5NKB 8ZT 2.28758
9 2F69 SAH 2.29885
10 4J8O SAH 2.29885
11 3M54 SAH 2.29885
12 5L2R MLA 2.48307
13 4UXL 5P8 2.48447
14 4TWP AXI 2.58303
15 3FUU ADN 2.58303
16 6GN6 MAL 2.68456
17 4Y9J FAD 2.7088
18 2HK5 1BM 2.96296
19 3A7R LAQ 3.2641
20 1JQI FAD 3.35052
21 3AB4 LYS 3.37079
22 1DQS NAD 3.56234
23 3PFD FDA 3.56234
24 4CLI 5P8 3.66972
25 1D8C SOR 4.06321
26 5JWI ARG GLU 4.06321
27 4NV1 0FX 4.11523
28 4AT3 LTI 4.34783
29 2PGJ N1C 4.58015
30 6EV2 BGC 4.60829
31 4UME KDO 4.66321
32 5A5D 5LC 4.84429
33 1V25 ANP 5.19187
34 5N5D SAM 5.30973
35 5L13 6ZE 5.41761
36 4OOP DUP 6.0241
37 2H21 SAM 6.13636
38 5Z69 AGS 6.1828
39 3KIH GDL 6.18557
40 3LXK MI1 7.33945
41 2GJ5 VD3 7.40741
42 1UKW FAD 8.17942
43 4E90 7RG 8.51064
44 3PPM JG1 8.57788
45 6B5Q PPI CZS 2KY MLY 1XY 9.77778
46 1XS1 DUT 10.8808
47 4ONA UW1 11.2867
48 3KMT SAH 14.2857
49 4WUJ FMN 15.6463
Pocket No.: 2; Query (leader) PDB : 4CU1; Ligand: 71S; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 4cu1.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2IMP LAC 1.58014
2 4CQE CQE 2.15827
3 4MNS 2AX 2.51572
4 4XMF HSM 3.26087
5 5Z5I XYP 4.51467
6 4MOB ADP 4.51807
7 3G5D 1N1 5.24476
8 1OI6 TMP 5.36585
9 2RHQ GAX 5.44218
Pocket No.: 3; Query (leader) PDB : 4CU1; Ligand: 71S; Similar sites found with APoc: 45
This union binding pocket(no: 3) in the query (biounit: 4cu1.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1YFS ALA 1.3544
2 3VRY B43 1.80587
3 3V4S ATP 1.80879
4 3V4S ADP 1.80879
5 5HCY 60D 1.81269
6 3VOT ADP 1.88235
7 3GC8 B45 2.16216
8 3WO0 ALA 2.25734
9 3WO0 ADP 2.25734
10 3P2H NOO 2.48756
11 3SJU NDP 2.50896
12 6GWR FEW 2.53968
13 4TWP AXI 2.58303
14 2JDR L20 2.63158
15 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 2.63158
16 4GJ3 0XP 2.64901
17 2YAK OSV 2.80702
18 2FB3 GTP 2.94118
19 2G30 ALA ALA PHE 3.10078
20 1OUK 084 3.27869
21 5W4W 9WG 3.32326
22 4LOO SB4 3.3241
23 5EJ2 NAD 3.57143
24 4P5Z Q7M 3.87812
25 4IZC 1GZ 4
26 5TDF ADP 4.17633
27 4YKG FAD 4.51467
28 5VCV 1N1 4.82315
29 4G5H UD7 4.95868
30 5KD6 LBU 4.96614
31 5VM6 9EG 5.10949
32 5H2U 1N1 5.24345
33 3PP0 03Q 5.32544
34 3R4S SLB 5.64334
35 5U3B 7TD 5.68562
36 1VJY 460 5.94059
37 3COW 52H 5.98007
38 5H4S RAM 5.98592
39 1LN1 DLP 6.54206
40 3E8N VRA 7.03812
41 3E8N ATP 7.03812
42 4QMN DB8 7.09677
43 5LXT ACP 7.29167
44 4ONA UW1 11.2867
45 5DEY 59T 18.8552
Pocket No.: 4; Query (leader) PDB : 4CU1; Ligand: H4B; Similar sites found with APoc: 24
This union binding pocket(no: 4) in the query (biounit: 4cu1.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5H68 AGS 1.76471
2 3ACL 3F1 2.0316
3 1P7L MET 2.34987
4 5JFS 6K0 2.92208
5 6EXF LYS 2.95699
6 2ZOF BES 3.386
7 5U6C 7YS 3.49206
8 1V97 MTE 3.61174
9 5WO4 B7V 3.64238
10 1QAN SAH 3.68852
11 1YKD CMP 3.76884
12 5GZ9 MAN 3.93443
13 1A4R GNH 5.2356
14 1A4R GDP 5.2356
15 4LXQ FON 5.83942
16 4LXQ TYD 5.83942
17 4DID GDP 5.92105
18 4C5N ACP 6.15942
19 1TL2 NDG 6.35593
20 4YFY 0FX 7.48031
21 2WEI VGG 7.66551
22 2WK9 PLG 7.71208
23 3SWC SAH 10.5263
24 5NTP 98E 18.0672
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