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Receptor
PDB id Resolution Class Description Source Keywords
3Q2H 2.33 Å EC: 3.4.24.- ADAMTS1 IN COMPLEX WITH N-HYDROXYFORMAMIDE INHIBITORS OF ADA HOMO SAPIENS ADAMTS1 ZN-METALLOPROTEASE DISINTEGRIN METALLOPROTEINASE THROMBOSPONDIN MOTIFS HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: THE DESIGN AND SYNTHESIS OF NOVEL N-HYDROXYFORMAMID INHIBITORS OF ADAM-TS4 FOR THE TREATMENT OF OSTEOAR BIOORG.MED.CHEM.LETT. V. 21 1376 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:501;
A:502;
A:602;
B:605;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
MG A:610;
A:621;
B:616;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NA A:701;
A:703;
B:702;
B:704;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
NI A:503;
A:504;
A:601;
A:607;
A:609;
A:611;
A:612;
A:613;
A:615;
B:604;
B:606;
B:617;
B:618;
B:619;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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;
none;
none;
none;
none;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
QHF A:1;
B:2;
Valid;
Valid;
none;
none;
ic50 = 0.69 nM
511.61 C23 H34 F N5 O5 S Cc1c(...
ZN A:401;
B:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3Q2H 2.33 Å EC: 3.4.24.- ADAMTS1 IN COMPLEX WITH N-HYDROXYFORMAMIDE INHIBITORS OF ADA HOMO SAPIENS ADAMTS1 ZN-METALLOPROTEASE DISINTEGRIN METALLOPROTEINASE THROMBOSPONDIN MOTIFS HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: THE DESIGN AND SYNTHESIS OF NOVEL N-HYDROXYFORMAMID INHIBITORS OF ADAM-TS4 FOR THE TREATMENT OF OSTEOAR BIOORG.MED.CHEM.LETT. V. 21 1376 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3Q2H ic50 = 0.69 nM QHF C23 H34 F N5 O5 S Cc1c(c(on1....
2 2JIH - 097 C15 H29 N3 O5 CC(C)C[C@H....
3 3Q2G ic50 = 3.5 nM QGF C23 H29 Cl2 F N4 O5 S C[C@@H](C[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3Q2H ic50 = 0.69 nM QHF C23 H34 F N5 O5 S Cc1c(c(on1....
2 2JIH - 097 C15 H29 N3 O5 CC(C)C[C@H....
3 3Q2G ic50 = 3.5 nM QGF C23 H29 Cl2 F N4 O5 S C[C@@H](C[....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WKE ic50 = 8 nM 3PU C16 H11 Cl N4 O4 S c1cc2c(cc1....
2 4WK7 ic50 = 74 nM 3PQ C13 H14 Cl N3 O4 C[C@]1(C(=....
3 4WKI ic50 = 5 nM 3PW C17 H14 Cl N5 O4 Cn1ccnc1[C....
4 3HY9 ic50 = 17 nM 098 C24 H29 N3 O5 c1ccc2c(c1....
5 3HYG ic50 = 93 nM 099 C20 H22 N2 O5 c1ccc2c(c1....
6 3B8Z ic50 = 0.29 uM 294 C19 H18 F3 N O6 S c1cc(ccc1C....
7 3HY7 ic50 = 106 nM 097 C15 H29 N3 O5 CC(C)C[C@H....
8 3LJT ic50 = 129 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
9 3Q2H ic50 = 0.69 nM QHF C23 H34 F N5 O5 S Cc1c(c(on1....
10 2JIH - 097 C15 H29 N3 O5 CC(C)C[C@H....
11 3Q2G ic50 = 3.5 nM QGF C23 H29 Cl2 F N4 O5 S C[C@@H](C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QHF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 QHF 1 1
2 QGF 0.504673 0.898876
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3Q2H; Ligand: QHF; Similar sites found with APoc: 109
This union binding pocket(no: 1) in the query (biounit: 3q2h.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 4F4S EFO None
3 1M2Z BOG 0.77821
4 6BR8 PGV 1.5873
5 2GWH PCI 1.6835
6 2XQ0 BES 1.6835
7 3UWB BB2 1.94805
8 3ZJX BOG 2.07612
9 3G5K BB2 2.18579
10 2EW5 Y12 2.20994
11 4GAA BES 2.3569
12 1Y79 LYS TRP 2.3569
13 1FBL HTA 2.6936
14 3SQP 3J8 2.6936
15 2OKL BB2 2.7027
16 3R9V DXC 2.7972
17 5UGW GSH 2.85714
18 1ZED PNP 3.0303
19 4KX8 L2O VAL VAL ASP 3.0303
20 4B52 RDF 3.0303
21 5V4R MGT 3.08642
22 1RL4 BRR 3.19149
23 1S17 GNR 3.33333
24 5O7E 9NB 3.367
25 3VOZ 04A 3.367
26 3AHO 3A2 3.367
27 4CA5 3EF 3.7037
28 2YB9 HA0 3.7037
29 4XMF HSM 3.80435
30 2GBB CIT 3.84615
31 4V3I ASP LEU THR ARG PRO 3.89105
32 2VJ8 HA2 4.0404
33 1XF1 CIT 4.0404
34 3UOY NAP 4.0404
35 3UOY FAD 4.0404
36 1ZVX FIN 4.29448
37 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 4.3771
38 5ZI7 GLU 4.3771
39 6BTN E8M 4.45545
40 6BTP E8J 4.47761
41 6BSM E7D 4.47761
42 1WS1 BB2 4.48718
43 4DR9 BB2 4.6875
44 2TCL RO4 4.73373
45 4TV1 36M 4.78088
46 3ZVS MLI 5
47 4AR8 IP8 GLY PRO ALA 5.05051
48 3IHB GLU 5.05051
49 2HIM ASN 5.05051
50 4QHP 32Q 5.05051
51 5MTE BB2 5.10949
52 5CHR 4NC 5.10949
53 4JD0 1KH 5.17928
54 1R6N 434 5.21327
55 2V57 PRL 5.26316
56 4DV8 0LX 5.38721
57 2ZXG S23 5.38721
58 5KD8 TNR 5.38721
59 3O01 DXC 5.38721
60 1Q3A NGH 5.45455
61 1HFS L04 5.625
62 4WZV E40 5.625
63 5W7B MYR 5.67376
64 1MMQ RRS 5.88235
65 2VWA PTY 5.94059
66 3KO0 TFP 5.94059
67 1G27 BB1 5.95238
68 5KDX GAL TNR 6.06061
69 5JBE MAL 6.06061
70 3M6P BB2 6.21762
71 3G6N MET ALA SER 6.28272
72 4DXJ 0M9 6.39731
73 4EOX 0S5 6.40394
74 3E3U NVC 6.59898
75 4BXK 1IU 6.73401
76 5JF2 SF7 6.86275
77 2NV2 GLN 6.86275
78 5MZI FYK 7.59219
79 1LQY BB2 7.6087
80 4WGF HX2 7.80488
81 5M37 9SZ 7.82609
82 4IN9 SER TRP PHE PRO 7.83133
83 5M36 9SZ 7.86026
84 2AK3 AMP 7.9646
85 5LX9 OLB 8.08081
86 5C9J DAO 8.08081
87 4JE7 BB2 8.62944
88 5H0U HIS HIS HIS HIS HIS HIS 8.82353
89 1QJI PKF 9
90 6CS8 F9Y 9.09091
91 5Y6Q FAD 9.25926
92 3KP6 SAL 10.596
93 5TVI O8N 10.8696
94 1SBR VIB 11
95 4ZW3 4S9 11.1111
96 1M48 FRG 12.0301
97 6CS9 PIO 12.1951
98 1Q1Y BB2 12.5654
99 5Z84 CHD 12.766
100 5W97 CHD 12.766
101 5ZCO CHD 12.766
102 4OGQ 2WD 17.2414
103 4OGQ 7PH 17.2414
104 2Y69 CHD 19.7368
105 2FV5 541 37.931
106 1BKC INN 39.0625
107 1ATL 0QI 48.0198
108 4AIG FLX 48.7562
109 1KUK PCA LYS TRP 49.7537
Pocket No.: 2; Query (leader) PDB : 3Q2H; Ligand: QHF; Similar sites found with APoc: 55
This union binding pocket(no: 2) in the query (biounit: 3q2h.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4P6X HCY 0.784314
2 3X01 AMP 1.52672
3 5IM3 DTP 1.6835
4 1SR7 MOF 1.9305
5 3E70 GDP 2.0202
6 5L44 K26 2.0202
7 6AYI C3G 2.51256
8 3TL1 JRO 2.51572
9 4B6C B5U 2.55102
10 3WLV AZA 2.6936
11 2Z9I GLY ALA THR VAL 2.6936
12 5NM7 GLY 3.00752
13 3D3X ARG ILE MET GLU NH2 3.0303
14 1K7L 544 3.125
15 1RL4 BL5 3.19149
16 2UW1 GVM 3.367
17 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.47826
18 1VAY AZA 3.48432
19 2YPO PHE 3.7037
20 2E9L PLM 3.7037
21 3CV2 COA 3.7037
22 2OUA AES 3.7234
23 2I0G I0G 3.89105
24 4TMN 0PK 4.0404
25 1OC2 NAD 4.0404
26 6CGN DA 4.0404
27 5N8V KZZ 4.34783
28 6BSL EVV 4.45545
29 6AYH C3G 4.47761
30 1GJW GLC 4.7138
31 1R6D NAD 4.7138
32 3AQT RCO 5.30612
33 3DRW AMP 5.48523
34 3DWB RDF 5.72391
35 4V1F BQ1 5.81395
36 2Z7I 742 6.06061
37 5IUY BOG 6.18102
38 3N7S 3N7 6.25
39 2R4V GSH 6.47773
40 2E2R 2OH 6.55738
41 3CQL NAG 6.58436
42 1I2B USQ 6.73401
43 1I2B UPG 6.73401
44 1I2B NAD 6.73401
45 5TVF PUT 7.05882
46 3BIB PSF 8.62069
47 4RFM 3P6 8.64662
48 3W6G FLC 9.25926
49 5F1R 42O 9.2827
50 3C88 ARG ARG GLY CYS NH2 9.76431
51 4UMJ BFQ 9.7973
52 4OKD GLC GLC GLC 10.7744
53 5G5G FAD 12.7946
54 4OGQ UMQ 17.2414
55 1XVB BHL 22.3529
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