Receptor
PDB id Resolution Class Description Source Keywords
1R55 1.58 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN ADAM 33 HOMO SAPIENS METALLOPROTEASE INHIBITOR ASTHMA ADAM HYDROLASE
Ref.: CRYSTAL STRUCTRE OF THE CATALYTIC DOMAIN OF HUMAN A J.MOL.BIOL. V. 335 129 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
097 A:518;
Valid;
none;
submit data
331.408 C15 H29 N3 O5 CC(C)...
CA A:515;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:516;
A:517;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
NAG NAG MAN MAN MAN A:510;
Part of Protein;
none;
submit data n/a n/a n/a n/a
ZN A:201;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1R55 1.58 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN ADAM 33 HOMO SAPIENS METALLOPROTEASE INHIBITOR ASTHMA ADAM HYDROLASE
Ref.: CRYSTAL STRUCTRE OF THE CATALYTIC DOMAIN OF HUMAN A J.MOL.BIOL. V. 335 129 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KUI Ki = 0.169 mM PCA GLN TRP n/a n/a
2 1KUG Ki = 160 uM PCA ASN TRP n/a n/a
3 1KUK Ki = 0.124 mM PCA LYS TRP n/a n/a
4 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
5 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
6 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
7 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
8 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
9 1YP1 - LYS ASN LEU n/a n/a
10 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
11 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
12 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
13 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 097; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 097 1 1
2 NFH 0.466667 0.735849
3 STN BUM 0.45 0.636364
4 TOD 0.446154 0.833333
5 WR2 0.44 0.66129
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1R55; Ligand: 097; Similar sites found: 82
This union binding pocket(no: 1) in the query (biounit: 1r55.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WT2 3UD 0.03491 0.40077 None
2 2RHO GDP 0.006071 0.42075 1.40187
3 2RHO GSP 0.01648 0.41354 1.40187
4 4RW3 PLM 0.04167 0.40128 1.40187
5 3KO0 TFP 0.01644 0.40003 1.9802
6 1TUU ADP 0.003403 0.43064 2.33645
7 1YMT DR9 0.01329 0.42252 2.33645
8 1ELI PYC 0.02658 0.41781 2.33645
9 4C2C ALA ALA ALA 0.005202 0.41581 2.33645
10 1ZDT PEF 0.02799 0.40448 2.33645
11 3L0E G58 0.03005 0.40288 2.33645
12 4M0R 644 0.02786 0.42029 2.37467
13 4DV8 0LX 0.00006136 0.5522 2.80374
14 3GDN FAD 0.01723 0.43246 2.80374
15 3GDN HBX 0.02204 0.43215 2.80374
16 1N4W FAD 0.02568 0.42306 2.80374
17 4B52 RDF 0.002621 0.4385 2.96053
18 4QHP 32Q 0.00788 0.42499 3.27103
19 5EB4 FAD 0.04119 0.40934 3.27103
20 1NE7 16G 0.005717 0.40884 3.27103
21 1Q1Y BB2 0.00002417 0.5373 3.66492
22 3DBK RDF 0.0009571 0.4667 3.73832
23 3AHO 3A2 0.008508 0.42818 3.73832
24 3QVP FAD 0.0452 0.40964 3.73832
25 3IWJ NAD 0.01273 0.40914 3.73832
26 5L44 K26 0.01702 0.40096 3.73832
27 3P8N L4T 0.0104 0.4222 3.76344
28 1LQY BB2 0.0000172 0.4678 3.80435
29 3M6P BB2 0.00002731 0.54041 4.14508
30 4DR9 BB2 0.00002574 0.4761 4.16667
31 3G6N MET ALA SER 0.0007021 0.46413 4.18848
32 4GAA BES 0.00004337 0.46523 4.20561
33 4A0M NAD 0.009542 0.43381 4.20561
34 1MOQ GLP 0.007252 0.42316 4.20561
35 5JF2 SF7 0.00003179 0.45385 4.41176
36 3SVJ 4LI 0.00003803 0.54077 4.4335
37 3G5K BB2 0.0000213 0.47804 4.91803
38 1WS1 BB2 0.00001119 0.48728 5.12821
39 4ZW3 4S9 0.0005018 0.50441 5.14019
40 1QJI PKF 0.007553 0.41829 5.5
41 4AR8 IP8 GLY PRO ALA 0.0002496 0.49071 5.60748
42 4TMN 0PK 0.002935 0.44999 5.6962
43 5U1M ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.0106 0.41498 5.71429
44 3UWB BB2 0.00001543 0.43605 5.84416
45 1FBL HTA 0.00000001369 0.68629 6.07477
46 2YB9 HA0 0.03306 0.42949 6.07477
47 1YOK P6L 0.02807 0.41362 6.07477
48 4QBK 3NZ 0.01208 0.40162 6.18557
49 4WZV E40 0.0000009324 0.62886 6.25
50 2OKL BB2 0.00001213 0.47522 6.48649
51 2ZXG S23 0.0003012 0.50357 6.54206
52 2XVD AS6 0.03495 0.40074 6.54206
53 3E3U NVC 0.00002007 0.48947 6.59898
54 4IN9 SER TRP PHE PRO 0.00000163 0.53762 6.62651
55 1Q3A NGH 0.000004502 0.56206 6.66667
56 1S17 GNR 0.00004874 0.44865 6.66667
57 1HFS L04 0.0000001962 0.67896 6.875
58 3ZVS MLI 0.000000782 0.46114 6.875
59 2OUA AES 0.009216 0.42307 7.44681
60 3C88 ARG ARG GLY CYS NH2 0.02923 0.42162 7.47664
61 2EW5 Y12 0.003484 0.43893 7.73481
62 4KX8 L2O VAL VAL ASP 0.00123 0.46338 7.94393
63 1B7H LYS NLE LYS 0.03412 0.40702 7.94393
64 4GQL R47 0.0000001542 0.41711 8.1761
65 1OFU GDP 0.009071 0.42017 8.40336
66 4ARF IP8 GLY PRO ALA 0.0001357 0.50363 8.8785
67 4I8P NAD 0.006591 0.44461 8.8785
68 2XQ0 BES 0.0005006 0.4649 9.34579
69 3DWB RDF 0.001955 0.44221 9.34579
70 5KDS A2G THR ALA PRO GLY GLY NAG SIA 0.006325 0.42207 9.81308
71 1MMQ RRS 0.00000002314 0.57913 10
72 2TCL RO4 0.00000001177 0.71279 11.2426
73 2V57 PRL 0.001976 0.45018 11.5789
74 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.02259 0.40357 13.1579
75 3R1V AZB 0.02324 0.40591 17.3228
76 1RL4 BRR 0.00005856 0.5168 19.1489
77 1G27 BB1 0.00006737 0.44208 20.2381
78 2FV5 541 0.00000001182 0.47636 23.8318
79 1BKC INN 0.00000000241 0.72708 24.2991
80 1ZVX FIN 0.0000001929 0.68325 30.6748
81 4WKI 3PW 0.000000001125 0.68351 30.8411
82 4MG7 27H 0.01158 0.41117 38.4615
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