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Receptor
PDB id Resolution Class Description Source Keywords
1DY4 1.9 Å EC: 3.2.1.91 CBH1 IN COMPLEX WITH S-PROPRANOLOL TRICHODERMA REESEI HYDROLASE(O-GLYCOSYL) HYDROLASE CELLULOSE DEAGRADATION CHSEPARATION GLYCOSIDASE GLYCOPROTEIN
Ref.: STRUCTURAL BASIS FOR ENANTIOMER BINDING AND SEPARAT COMMON BETA-BLOCKER: CRYSTAL STRUCTURE OF CELLOBIOH CEL7A WITH BOUND (S)-PROPRANOLOL AT 1.9 A RESOLUTIO J.MOL.BIOL. V. 305 79 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:470;
A:471;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
NAG A:435;
A:436;
Part of Protein;
Part of Protein;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SNP A:437;
Valid;
none;
Ki = 44 uM
259.343 C16 H21 N O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DY4 1.9 Å EC: 3.2.1.91 CBH1 IN COMPLEX WITH S-PROPRANOLOL TRICHODERMA REESEI HYDROLASE(O-GLYCOSYL) HYDROLASE CELLULOSE DEAGRADATION CHSEPARATION GLYCOSIDASE GLYCOPROTEIN
Ref.: STRUCTURAL BASIS FOR ENANTIOMER BINDING AND SEPARAT COMMON BETA-BLOCKER: CRYSTAL STRUCTURE OF CELLOBIOH CEL7A WITH BOUND (S)-PROPRANOLOL AT 1.9 A RESOLUTIO J.MOL.BIOL. V. 305 79 2001
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1DY4 Ki = 44 uM SNP C16 H21 N O2 CC(C)NC[C@....
2 5CEL - BGC BGC BGC BGC n/a n/a
3 4D5J - XYP XYP XYP n/a n/a
4 4D5Q - XYP XYP n/a n/a
5 4D5V - XYP XLS n/a n/a
6 4D5I - XYP XYP XYP n/a n/a
7 4D5O - XYP XYP XYP XYP n/a n/a
8 4C4D - BGC BGC n/a n/a
9 3CEL - BGC BGC n/a n/a
10 6GRN - F9B C16 H21 N O4 c1ccc2c(c1....
11 4D5P - XYP XYP XYP XYP n/a n/a
12 6CEL - BGC BGC BGC BGC BGC n/a n/a
13 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
14 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1DY4 Ki = 44 uM SNP C16 H21 N O2 CC(C)NC[C@....
2 5CEL - BGC BGC BGC BGC n/a n/a
3 4D5J - XYP XYP XYP n/a n/a
4 4D5Q - XYP XYP n/a n/a
5 4D5V - XYP XLS n/a n/a
6 4D5I - XYP XYP XYP n/a n/a
7 4D5O - XYP XYP XYP XYP n/a n/a
8 4C4D - BGC BGC n/a n/a
9 3CEL - BGC BGC n/a n/a
10 6GRN - F9B C16 H21 N O4 c1ccc2c(c1....
11 4D5P - XYP XYP XYP XYP n/a n/a
12 6CEL - BGC BGC BGC BGC BGC n/a n/a
13 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
14 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
15 4ZZU - SGC BGC n/a n/a
16 4ZZT - SGC SGC BGC n/a n/a
17 4ZZW Ki = 50 uM CBI C12 H22 O11 C([C@@H]1[....
18 4V20 - U63 C12 H21 F O10 C([C@@H]1[....
19 1Z3V Kd = 77 uM LAT C12 H22 O11 C([C@@H]1[....
20 1H46 Kd = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
21 1Z3T Kd = 115 uM CBI C12 H22 O11 C([C@@H]1[....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1DY4 Ki = 44 uM SNP C16 H21 N O2 CC(C)NC[C@....
2 5CEL - BGC BGC BGC BGC n/a n/a
3 4D5J - XYP XYP XYP n/a n/a
4 4D5Q - XYP XYP n/a n/a
5 4D5V - XYP XLS n/a n/a
6 4D5I - XYP XYP XYP n/a n/a
7 4D5O - XYP XYP XYP XYP n/a n/a
8 4C4D - BGC BGC n/a n/a
9 3CEL - BGC BGC n/a n/a
10 6GRN - F9B C16 H21 N O4 c1ccc2c(c1....
11 4D5P - XYP XYP XYP XYP n/a n/a
12 6CEL - BGC BGC BGC BGC BGC n/a n/a
13 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
14 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
15 4ZZU - SGC BGC n/a n/a
16 4ZZT - SGC SGC BGC n/a n/a
17 4ZZW Ki = 50 uM CBI C12 H22 O11 C([C@@H]1[....
18 4V20 - U63 C12 H21 F O10 C([C@@H]1[....
19 1Z3W - IDC C14 H22 N2 O9 c1cn2c(n1)....
20 1Z3V Kd = 77 uM LAT C12 H22 O11 C([C@@H]1[....
21 1H46 Kd = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
22 1Z3T Kd = 115 uM CBI C12 H22 O11 C([C@@H]1[....
23 4IPM - TCB C12 H22 O10 S C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SNP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 SNP 1 1
2 F9B 0.745455 0.755556
3 RNP 0.539683 0.75
4 CAU 0.472222 0.844444
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DY4; Ligand: SNP; Similar sites found with APoc: 99
This union binding pocket(no: 1) in the query (biounit: 1dy4.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
1 1ONI BEZ None
2 5FPX GLY SER SER HIS HIS HIS HIS HIS None
3 2APC UDM 1.16959
4 5SWI BMA 1.38249
5 3PQB VGP 1.38249
6 4PTN PYR 1.84332
7 4JAW GAL NGT 1.84332
8 2UXR ICT 1.99005
9 1ZX5 LFR 2
10 2UVF AD0 2.07373
11 5A61 3PO 2.07373
12 3OBT SLB 2.07373
13 3AKK ADP 2.15385
14 3B00 16A 2.20588
15 4G5H UD7 2.47934
16 1YKD CMP 2.51256
17 1V08 NTZ 2.53456
18 4P25 FUC GAL NAG FUC 2.64901
19 5FYR INS 2.68456
20 5L9B AKG 2.77778
21 1U0A BGC BGC BGC BGC 2.80374
22 4U0W 16G 2.84553
23 1ZM1 BGC BGC BGC 2.90456
24 4LED XXR 2.98507
25 6F6D AKG 2.99539
26 3WV6 GAL BGC 3.04054
27 5GLT BGC GAL NAG GAL 3.16901
28 1FUR MLT 3.21199
29 1GZF NAD 3.31754
30 3FW3 GLC 3.38346
31 4JLZ UTP 3.55191
32 5EY0 GTP 3.64964
33 5X7Q GLC GLC GLC GLC GLC 3.68664
34 5X7Q GLC GLC GLC GLC 3.68664
35 3WDX BGC BGC GLC 3.69128
36 3WDX BGC BGC BGC 3.69128
37 1UR4 B2G 3.7594
38 2XOC ADP 3.83142
39 3T50 FMN 3.90625
40 5I8T LAC 3.91061
41 4BPZ GLC BGC BGC 3.91705
42 3WG3 A2G GAL NAG FUC 3.93258
43 5C79 PBU 4
44 4H6B 10X 4.10256
45 6GG9 FMN 4.14747
46 4WVW SLT 4.16667
47 1URX AAL GAL AAL GLA 4.25532
48 5ODY 9SK 4.34783
49 6DO3 PRO PRO PRO MET ALA GLY GLY 4.40771
50 3K4Z CBI 4.49827
51 4MPO AMP 4.57516
52 1J3R 6PG 4.73684
53 5VKM GAL SIA 4.93827
54 1Y13 BIO 4.97238
55 3QRC SCR 5.09554
56 3RGA LSB 5.30035
57 2GC0 PAN 5.31915
58 4FFG 0U8 5.52995
59 2D6M LBT 5.66038
60 1T36 ORN 5.76037
61 3NV3 GAL NAG MAN 5.7971
62 4JZB P2H 5.80111
63 6GNO XDI 5.92593
64 5GP0 GPP 6.04027
65 5C3R AKG 6.12245
66 5C3R HMU 6.12245
67 4D1J DGJ 6.2212
68 4UF0 MMK 6.2212
69 5K21 6QF 6.38298
70 5Y02 HBX 6.54206
71 5Y02 MXN 6.54206
72 1MEX RAC 6.57277
73 5A6M XYP XYP 6.60147
74 5A6M XYP XYP XYS 6.60147
75 1SDW IYT 6.6879
76 5BU3 4W9 7.06522
77 1IS3 LAT 7.40741
78 1Y2F WAI 7.91367
79 5J6H NCA 8
80 1N5S ADL 8.03571
81 4Y24 TD2 8.44156
82 6EOM ALA LYS 8.75576
83 4ZSI GLP 8.77193
84 5EZU MYR 8.98876
85 2R0H CTO 9.14634
86 3WUD GLC GAL 11.0294
87 5NBP BGC BGC BGC 11.7647
88 1KJ1 MAN 11.9266
89 4FE2 ASP 12.549
90 1B4P GPS 12.9032
91 4OIT BMA 13.2743
92 4OIT MAN 13.2743
93 1UPR 4IP 14.6341
94 3MYZ TFX 15
95 2CBT TH2 16.9643
96 4YLZ LAT NAG GAL 18.3007
97 5LY2 OGA 21.4286
98 6EUW BYB 21.4724
99 2Z77 HE7 22.3022
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