Receptor
PDB id Resolution Class Description Source Keywords
1h46 1.52 Å EC: 3.2.1.91 THE CATALYTIC MODULE OF CEL7D FROM PHANEROCHAETE CHRYSOSPORI CHIRAL SELECTOR: STRUCTURAL STUDIES OF ITS COMPLEX WITH THE( R)-PROPRANOLOL PHANEROCHAETE CHRYSOSPORIUM HYDROLASE CELLULASE CELLOBIOHYDROLASE GLYCOSIDE HYDROLASEADRENERGIC BETA-BLOCKER ENANTIOSELECTIVITY ENANTIOMER SEP
Ref.: THE CATALYTIC MODULE OF CEL7D FROM PHANEROCHAETE CHRYSOSPORIUM AS A CHIRAL SELECTOR: STRUCTURAL STUD ITS COMPLEX WITH THE BETA BLOCKER (R)-PROPRANOLOL ACTA CRYSTALLOGR.,SECT.D V. 59 637 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG X:1432;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
RNP X:1433;
 Valid;
 none;
 Ki = 270 uM
257.328 C16 H19 N O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Z3V 1.61 Å EC: 3.2.1.91 STRUCTURE OF PHANEROCHAETE CHRYSOSPORIUM CELLOBIOHYDROLASE C (CBH58) IN COMPLEX WITH LACTOSE PHANEROCHAETE CHRYSOSPORIUM BETA SANDWICH HYDROLASE
Ref.: STRUCTURES OF PHANEROCHAETE CHRYSOSPORIUM CEL7D IN WITH PRODUCT AND INHIBITORS FEBS J. V. 272 1952 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1Z3W - IDC C14 H22 N2 O9 c1cn2c(n1)....
2 1Z3V Kd = 77 uM BGC GAL n/a n/a
3 1H46 Ki = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
4 1Z3T Kd = 115 uM 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: RNP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 RNP 1 1
2 SNP 0.539683 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: RNP; Similar ligands found: 159
No: Ligand Similarity coefficient
1 KWK 0.9215
2 3TI 0.9207
3 1UR 0.9146
4 HCC 0.9104
5 A64 0.9095
6 1V0 0.9034
7 IY5 0.9026
8 0RU 0.9022
9 1UT 0.9013
10 1UZ 0.8986
11 JZR 0.8984
12 BHG 0.8984
13 WA2 0.8983
14 IPL 0.8975
15 GN5 0.8970
16 AGI 0.8967
17 2ZI 0.8955
18 06R 0.8952
19 08C 0.8951
20 43O 0.8949
21 SCE 0.8944
22 O53 0.8939
23 5YA 0.8938
24 29F 0.8932
25 1A6 0.8917
26 27F 0.8915
27 A63 0.8905
28 ZEA 0.8903
29 2UV 0.8893
30 5WW 0.8892
31 F08 0.8889
32 5HG 0.8889
33 6U5 0.8886
34 9PP 0.8885
35 F36 0.8884
36 T5J 0.8882
37 GVI 0.8879
38 20D 0.8878
39 QDR 0.8877
40 0RY 0.8872
41 XAV 0.8863
42 NU3 0.8861
43 25F 0.8860
44 31F 0.8855
45 9X0 0.8853
46 4RG 0.8845
47 8BD 0.8842
48 LLG 0.8839
49 DFL 0.8835
50 32F 0.8830
51 EMU 0.8830
52 GJW 0.8825
53 P34 0.8825
54 1UA 0.8819
55 91F 0.8818
56 6QX 0.8815
57 JWW 0.8808
58 BO1 0.8806
59 CMG 0.8804
60 OSY 0.8803
61 HWH 0.8800
62 ECZ 0.8798
63 88S 0.8797
64 J8D 0.8790
65 S1C 0.8781
66 W2E 0.8781
67 1BD 0.8780
68 Q5M 0.8778
69 6T5 0.8777
70 97K 0.8776
71 4KN 0.8775
72 KTV 0.8775
73 LZ7 0.8775
74 M16 0.8775
75 V30 0.8773
76 FSU 0.8771
77 ZIP 0.8768
78 00G 0.8767
79 HAN 0.8764
80 0XR 0.8755
81 EBB 0.8754
82 J90 0.8754
83 ASE 0.8748
84 NZ4 0.8748
85 JBB 0.8743
86 MRE 0.8741
87 D80 0.8741
88 F91 0.8734
89 4F0 0.8734
90 GA6 0.8729
91 CT7 0.8726
92 M62 0.8725
93 5QT 0.8721
94 LU2 0.8719
95 QUG 0.8717
96 VT3 0.8715
97 IGP 0.8714
98 LFK 0.8714
99 KMG 0.8712
100 8GP 0.8710
101 1V1 0.8709
102 KMP 0.8706
103 0FZ 0.8703
104 6JP 0.8702
105 R4E 0.8700
106 5TU 0.8700
107 SZ5 0.8700
108 35K 0.8696
109 NAR 0.8693
110 ALJ 0.8692
111 1V8 0.8685
112 ND5 0.8682
113 E9L 0.8679
114 JKN 0.8678
115 NKI 0.8675
116 A73 0.8666
117 DL6 0.8665
118 8M5 0.8659
119 O9T 0.8659
120 RGK 0.8658
121 O9Z 0.8654
122 HA1 0.8649
123 7GP 0.8648
124 ML1 0.8647
125 53N 0.8642
126 HPX 0.8632
127 4TX 0.8630
128 4K2 0.8630
129 SGW 0.8629
130 C09 0.8628
131 9C8 0.8628
132 NW1 0.8628
133 57U 0.8626
134 M3W 0.8625
135 CWE 0.8620
136 QS4 0.8619
137 3F4 0.8614
138 PNG 0.8613
139 7FC 0.8611
140 4P9 0.8611
141 PNW 0.8607
142 338 0.8598
143 CDJ 0.8597
144 H2W 0.8596
145 KVD 0.8596
146 W8L 0.8594
147 L43 0.8588
148 PNX 0.8587
149 BUN 0.8582
150 WF4 0.8568
151 F1T 0.8564
152 8E3 0.8560
153 6BK 0.8559
154 HH7 0.8549
155 KUQ 0.8543
156 HUL 0.8543
157 0KC 0.8539
158 JFX 0.8539
159 QC1 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z3V; Ligand: BGC GAL; 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: 1z3v.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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