Receptor
PDB id Resolution Class Description Source Keywords
1WHT 2 Å EC: 3.4.16.6 STRUCTURE OF THE COMPLEX OF L-BENZYLSUCCINATE WITH WHEAT SER CARBOXYPEPTIDASE II AT 2.0 ANGSTROMS RESOLUTION TRITICUM AESTIVUM SERINE CARBOXYPEPTIDASE
Ref.: STRUCTURE OF THE COMPLEX OF L-BENZYLSUCCINATE WITH SERINE CARBOXYPEPTIDASE II AT 2.0-A RESOLUTION. BIOCHEMISTRY V. 33 11127 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BZS A:430;
Valid;
none;
Ki = 0.2 mM
208.211 C11 H12 O4 c1ccc...
NAG A:1131;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG D:1;
Part of Protein;
none;
submit data
408.404 n/a O=C(N...
NAG NDG FUC C:1;
Part of Protein;
none;
submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WHT 2 Å EC: 3.4.16.6 STRUCTURE OF THE COMPLEX OF L-BENZYLSUCCINATE WITH WHEAT SER CARBOXYPEPTIDASE II AT 2.0 ANGSTROMS RESOLUTION TRITICUM AESTIVUM SERINE CARBOXYPEPTIDASE
Ref.: STRUCTURE OF THE COMPLEX OF L-BENZYLSUCCINATE WITH SERINE CARBOXYPEPTIDASE II AT 2.0-A RESOLUTION. BIOCHEMISTRY V. 33 11127 1994
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1BCR - ARG C6 H15 N4 O2 C(C[C@@H](....
2 1BCS - ARG C6 H15 N4 O2 C(C[C@@H](....
3 1WHT Ki = 0.2 mM BZS C11 H12 O4 c1ccc(cc1)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GXS - DKA C10 H20 O2 CCCCCCCCCC....
2 1BCR - ARG C6 H15 N4 O2 C(C[C@@H](....
3 1BCS - ARG C6 H15 N4 O2 C(C[C@@H](....
4 1WHT Ki = 0.2 mM BZS C11 H12 O4 c1ccc(cc1)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GXS - DKA C10 H20 O2 CCCCCCCCCC....
2 1BCR - ARG C6 H15 N4 O2 C(C[C@@H](....
3 1BCS - ARG C6 H15 N4 O2 C(C[C@@H](....
4 1WHT Ki = 0.2 mM BZS C11 H12 O4 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BZS; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 BZS 1 1
2 HF2 0.512195 0.727273
3 HFA 0.512195 0.727273
4 PAC 0.425 0.684211
Similar Ligands (3D)
Ligand no: 1; Ligand: BZS; Similar ligands found: 154
No: Ligand Similarity coefficient
1 23N 0.9826
2 ING 0.9700
3 CPM 0.9540
4 CXA 0.9452
5 ACE PHE 0.9376
6 LHY 0.9372
7 7QD 0.9345
8 3NF 0.9309
9 AVJ 0.9308
10 7ZL 0.9287
11 C53 0.9269
12 ALA PHE 0.9248
13 DY8 0.9236
14 AVO 0.9231
15 GLY TYR 0.9227
16 JGM 0.9210
17 2B4 0.9196
18 RIS 0.9185
19 TZM 0.9155
20 AVI 0.9148
21 848 0.9067
22 1BY 0.9048
23 INF 0.9046
24 7UZ 0.9037
25 GLY PHE 0.9029
26 NI9 0.9015
27 3CR 0.9015
28 ZOL 0.9014
29 GTC 0.9013
30 T2D 0.8993
31 MJ5 0.8992
32 FPL 0.8990
33 BZM 0.8982
34 NLG 0.8979
35 9W5 0.8971
36 2E5 0.8970
37 L69 0.8962
38 0OP 0.8961
39 CH8 0.8940
40 IC9 0.8934
41 SLY 0.8933
42 HCA 0.8933
43 0OO 0.8930
44 AOZ 0.8929
45 EXG 0.8919
46 3IP 0.8917
47 ID8 0.8908
48 B2Y 0.8906
49 0A9 0.8903
50 3B4 0.8896
51 TRP 0.8895
52 5DL 0.8894
53 TRC 0.8894
54 Q06 0.8894
55 NZ2 0.8892
56 HLP 0.8889
57 C6J 0.8886
58 JJQ 0.8880
59 1PS 0.8879
60 F16 0.8869
61 3GV 0.8868
62 DHZ 0.8867
63 OSB 0.8867
64 5E4 0.8843
65 BPS 0.8836
66 E9P 0.8830
67 KPV 0.8828
68 PHE 0.8812
69 61O 0.8810
70 TH4 0.8798
71 VAL VAL 0.8797
72 LL2 0.8784
73 9B3 0.8778
74 LVP 0.8777
75 3YQ 0.8773
76 CLT 0.8770
77 2LX 0.8761
78 D1G 0.8759
79 R9J 0.8758
80 TYR 0.8756
81 PA5 0.8753
82 VJJ 0.8753
83 MS8 0.8752
84 7Q1 0.8745
85 PIR 0.8745
86 QUS 0.8743
87 9VQ 0.8739
88 CIT 0.8734
89 EBP 0.8732
90 G88 0.8727
91 BDJ 0.8724
92 ENO 0.8723
93 7VY 0.8722
94 HHV 0.8717
95 DTR 0.8717
96 DG2 0.8715
97 PF1 0.8715
98 IPO 0.8713
99 87L 0.8712
100 NQM 0.8712
101 CBQ 0.8710
102 RLG 0.8710
103 SQP 0.8709
104 7QS 0.8706
105 R9V 0.8693
106 HWD 0.8690
107 DCZ 0.8687
108 N1Y 0.8687
109 6C5 0.8681
110 PTU 0.8680
111 TIA 0.8680
112 PW1 0.8678
113 PPY 0.8676
114 D2G 0.8669
115 CU0 0.8669
116 8OB 0.8667
117 DE3 0.8665
118 8OE 0.8664
119 C6Z 0.8657
120 OIA 0.8655
121 DNB 0.8654
122 JA3 0.8651
123 XI7 0.8649
124 BSA 0.8644
125 FLC 0.8638
126 SX2 0.8634
127 S7A 0.8634
128 DPN 0.8630
129 PRE 0.8628
130 GNW 0.8621
131 HX8 0.8619
132 6FR 0.8619
133 JGB 0.8618
134 RK4 0.8618
135 2ED 0.8616
136 AKD 0.8613
137 ICT 0.8612
138 KYN 0.8607
139 EVO 0.8606
140 DCN 0.8596
141 GLY NIY 0.8594
142 TOH 0.8591
143 5XW 0.8589
144 AJD 0.8573
145 8V0 0.8560
146 NK5 0.8554
147 ISC 0.8549
148 HJH 0.8546
149 OA1 0.8544
150 A6H 0.8543
151 TCL 0.8542
152 3QO 0.8526
153 CHQ 0.8517
154 SB7 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WHT; Ligand: BZS; 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: 1wht.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1WHT; Ligand: BZS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1wht.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1WHT; Ligand: BZS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1wht.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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