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 XYP XYP XYP 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 XYP XYP XYP 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 BGC BGC n/a n/a
18 4V20 - SHG BGC n/a n/a
19 1Z3V Kd = 77 uM BGC GAL n/a n/a
20 1H46 Ki = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
21 1Z3T Kd = 115 uM BGC BGC n/a n/a
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 XYP XYP XYP 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 BGC BGC n/a n/a
18 4V20 - SHG BGC n/a n/a
19 1Z3W - IDC C14 H22 N2 O9 c1cn2c(n1)....
20 1Z3V Kd = 77 uM BGC GAL n/a n/a
21 1H46 Ki = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
22 1Z3T Kd = 115 uM BGC BGC n/a n/a
23 4IPM - SGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SNP; Similar ligands found: 5
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
5 JTZ 0.454545 0.813953
Similar Ligands (3D)
Ligand no: 1; Ligand: SNP; Similar ligands found: 192
No: Ligand Similarity coefficient
1 KWK 0.9328
2 LLG 0.9272
3 A64 0.9244
4 W2E 0.9242
5 F36 0.9215
6 JWW 0.9175
7 1VG 0.9163
8 O53 0.9158
9 27F 0.9154
10 1UR 0.9146
11 F08 0.9142
12 31F 0.9111
13 1UZ 0.9110
14 QUB 0.9109
15 06R 0.9073
16 9C8 0.9073
17 1UW 0.9069
18 5YA 0.9067
19 1V0 0.9060
20 IY5 0.9039
21 1UT 0.9038
22 A63 0.9033
23 5WW 0.9033
24 2ZI 0.9017
25 29F 0.9007
26 XAV 0.8987
27 FIP 0.8968
28 GN5 0.8945
29 91F 0.8935
30 2DT 0.8935
31 JZR 0.8930
32 08C 0.8929
33 53N 0.8920
34 EFX 0.8917
35 TMP 0.8911
36 XJ2 0.8911
37 MRE 0.8905
38 97Z 0.8901
39 88S 0.8900
40 0RY 0.8888
41 S1C 0.8886
42 OSY 0.8885
43 9B2 0.8882
44 2UV 0.8870
45 FO2 0.8862
46 L43 0.8861
47 UN4 0.8856
48 8WW 0.8855
49 P34 0.8853
50 BZC 0.8852
51 9PP 0.8846
52 JKN 0.8846
53 A73 0.8840
54 0RU 0.8833
55 QDR 0.8832
56 ZEA 0.8828
57 25F 0.8821
58 1V1 0.8820
59 3TI 0.8819
60 581 0.8816
61 CLQ 0.8813
62 57U 0.8809
63 R4E 0.8805
64 1BD 0.8805
65 DA 0.8803
66 41L 0.8802
67 V30 0.8801
68 U1T 0.8801
69 GA6 0.8801
70 43O 0.8800
71 M16 0.8797
72 ALJ 0.8796
73 6QX 0.8794
74 9X0 0.8792
75 INI 0.8790
76 100 0.8790
77 28C 0.8790
78 CDJ 0.8789
79 IGP 0.8789
80 9AW 0.8785
81 FDM 0.8779
82 NYM 0.8778
83 DG 0.8778
84 8GP 0.8777
85 W8L 0.8777
86 JFX 0.8776
87 IPL 0.8776
88 9RK 0.8772
89 ND5 0.8770
90 HCC 0.8769
91 BHG 0.8764
92 OQR 0.8762
93 TDI 0.8762
94 X2L 0.8761
95 ECZ 0.8760
96 DFL 0.8758
97 J2W 0.8757
98 H2W 0.8748
99 0HV 0.8747
100 T7O 0.8739
101 9FN 0.8735
102 SZ5 0.8732
103 F1T 0.8732
104 65W 0.8732
105 JCQ 0.8730
106 1UA 0.8729
107 JD7 0.8728
108 RGK 0.8726
109 6U5 0.8723
110 TRP GLY 0.8720
111 72H 0.8720
112 F0C 0.8719
113 4ZF 0.8717
114 AV7 0.8712
115 MN QAY 0.8710
116 4K2 0.8708
117 0HZ 0.8706
118 KOT 0.8703
119 338 0.8697
120 DGP 0.8693
121 DBT 0.8693
122 GJW 0.8690
123 AZU 0.8689
124 TCW 0.8688
125 NKI 0.8687
126 D9Q 0.8687
127 Q5M 0.8685
128 67B 0.8684
129 5QT 0.8683
130 NAR 0.8682
131 BUN 0.8682
132 GVI 0.8679
133 8E6 0.8679
134 FLF 0.8679
135 M01 0.8676
136 PW5 0.8675
137 F70 0.8675
138 55H 0.8674
139 3F4 0.8671
140 0KC 0.8668
141 KMG 0.8665
142 J90 0.8664
143 5HG 0.8663
144 0RB 0.8662
145 B4L 0.8661
146 KTV 0.8660
147 YC8 0.8660
148 AUY 0.8659
149 F38 0.8656
150 6MY 0.8655
151 VT3 0.8654
152 NFL 0.8653
153 4KN 0.8651
154 1SX 0.8648
155 1V8 0.8644
156 9CQ 0.8642
157 HWH 0.8638
158 SGW 0.8637
159 GYZ 0.8629
160 135 0.8628
161 F33 0.8623
162 WG8 0.8621
163 UFP 0.8620
164 PNX 0.8618
165 AU6 0.8615
166 0NJ 0.8612
167 J8D 0.8611
168 ASE 0.8611
169 BHB 0.8610
170 D5M 0.8604
171 68Q 0.8596
172 TXS 0.8591
173 EBB 0.8590
174 NU3 0.8590
175 PNW 0.8590
176 3RC 0.8590
177 BOG 0.8589
178 QBT 0.8587
179 CJN 0.8577
180 B1V 0.8577
181 C09 0.8568
182 CT7 0.8568
183 8EC 0.8566
184 0NH 0.8565
185 KSY 0.8565
186 KUQ 0.8560
187 AZE 0.8552
188 STL 0.8548
189 JBB 0.8545
190 ML1 0.8543
191 4YE 0.8539
192 4RG 0.8527
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1dy4.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
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