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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 14 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 with APoc: 129
This union binding pocket(no: 1) in the query (biounit: 1r55.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3KP6 SAL None
2 3RV5 DXC None
3 4WT2 3UD None
4 6BSX E7S None
5 2RHO GDP 1.40187
6 2RHO GSP 1.40187
7 4RW3 PLM 1.40187
8 4RDH AMP 1.86916
9 3KO0 TFP 1.9802
10 5ZI7 GLU 2.33645
11 1YMT DR9 2.33645
12 1TUU PIS 2.33645
13 1TUU ADP 2.33645
14 1ELI PYC 2.33645
15 4C2C ALA ALA ALA 2.33645
16 1ZDT PEF 2.33645
17 3IWK NAD 2.33645
18 3L0E G58 2.33645
19 4QJR PIZ 2.33645
20 4M0R 644 2.37467
21 4DV8 0LX 2.80374
22 3GDN FAD 2.80374
23 3GDN HBX 2.80374
24 1XF1 CIT 2.80374
25 6DQU GLY ILE ILE ASN THR LEU 2.80374
26 4MRP GSH 2.80374
27 1COY FAD 2.80374
28 3RFV 15L 2.80374
29 5UGW GSH 2.85714
30 4B52 RDF 2.96053
31 2VJ8 HA2 3.27103
32 4QHP 32Q 3.27103
33 1NE7 16G 3.27103
34 4EI7 GDP 3.27103
35 5EB4 FAD 3.27103
36 3AQT RCO 3.27103
37 5N26 CPT 3.2967
38 2XCF BBQ 3.53535
39 1Q1Y BB2 3.66492
40 5K4W THR 3.73832
41 3AHO 3A2 3.73832
42 4BXK 1IU 3.73832
43 1LLU NAD 3.73832
44 4WOE 3S5 3.73832
45 3QVP FAD 3.73832
46 3IWJ NAD 3.73832
47 5L44 K26 3.73832
48 4L1F FAD 3.73832
49 3P8N L4T 3.76344
50 1LQY BB2 3.80435
51 2R75 01G 3.84615
52 3M6P BB2 4.14508
53 4DR9 BB2 4.16667
54 3G6N MET ALA SER 4.18848
55 4GAA BES 4.20561
56 4A0M NAD 4.20561
57 3D3X ARG ILE MET GLU NH2 4.20561
58 1MOQ GLP 4.20561
59 1WQ1 GDP 4.20561
60 4B7X NAP 4.20561
61 1J1R ADE 4.20561
62 1G4U GDP 4.34783
63 5JF2 SF7 4.41176
64 4EOX 0S5 4.4335
65 4JE7 BB2 4.56853
66 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 4.6729
67 5OGX FAD 4.6729
68 3G5K BB2 4.91803
69 6BTQ E8S 4.9505
70 6BTN E8M 4.9505
71 1WS1 BB2 5.12821
72 4ZW3 4S9 5.14019
73 6MVU K4V 5.14019
74 5NM7 GLY 5.14019
75 1QJI PKF 5.5
76 4AR8 IP8 GLY PRO ALA 5.60748
77 2VZZ SCA 5.60748
78 4TMN 0PK 5.6962
79 5U1M ACE LEU TYR ALA SER SER ASN PRO ALA PTR 5.71429
80 3UWB BB2 5.84416
81 1FBL HTA 6.07477
82 2YB9 HA0 6.07477
83 1YOK P6L 6.07477
84 4UMJ BFQ 6.07477
85 1YUC EPH 6.07477
86 3LL5 ADP 6.07477
87 3LL5 IPE 6.07477
88 1NU4 MLA 6.18557
89 4QBK 3NZ 6.18557
90 4WZV E40 6.25
91 2OKL BB2 6.48649
92 2ZXG S23 6.54206
93 1T0S BML 6.54206
94 5CX8 TG6 6.54206
95 5MTE BB2 6.56934
96 3E3U NVC 6.59898
97 4IN9 SER TRP PHE PRO 6.62651
98 1Q3A NGH 6.66667
99 1S17 GNR 6.66667
100 1HFS L04 6.875
101 3ZVS MLI 6.875
102 2OUA AES 7.44681
103 3C88 ARG ARG GLY CYS NH2 7.47664
104 6F7L FAD 7.47664
105 2EW5 Y12 7.73481
106 4KX8 L2O VAL VAL ASP 7.94393
107 1B7H LYS NLE LYS 7.94393
108 5X20 NAD 7.94393
109 1OFU GDP 8.40336
110 5O7E 9NB 8.8785
111 4I8P NAD 8.8785
112 2XQ0 BES 9.34579
113 3DWB RDF 9.34579
114 5KDS A2G THR ALA PRO GLY GLY NAG SIA 9.81308
115 1MMQ RRS 10
116 3QF7 ANP 10
117 2TCL RO4 11.2426
118 2V57 PRL 11.5789
119 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 13.1579
120 3RNM FAD 17.2414
121 3R1V AZB 17.3228
122 1W5F G2P 17.757
123 1RL4 BRR 19.1489
124 1G27 BB1 20.2381
125 2FV5 541 23.8318
126 1BKC INN 24.2991
127 1ZVX FIN 30.6748
128 4WKI 3PW 30.8411
129 4MG7 27H 38.4615
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