Receptor
PDB id Resolution Class Description Source Keywords
5n12 1.38 Å EC: 3.4.24.89 CRYSTAL STRUCTURE OF TCE TREATED RPPEP-1 PEPTOCLOSTRIDIUM DIFFICILE 630 METALLOPROTEASE TCE ZINC CLOSTRIDIUM DIFFICLE HYDROLASE
Ref.: IMPROVED PROTEIN-CRYSTAL IDENTIFICATION BY USING 2,2,2-TRICHLOROETHANOL AS A FLUORESCENCE ENHANCER. ACTA CRYSTALLOGR F STRUCT V. 74 307 2018 BIOL COMMUN
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8FH A:302;
B:303;
B:302;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
149.404 C2 H3 Cl3 O C(C(C...
ZN A:301;
B:301;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
TRS B:304;
A:303;
 Invalid;
Invalid;
 none;
none;
 submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6R4Z 1.05 Å EC: 3.4.24.89 CRYSTAL STRUCTURE OF HOLO PPEP-1(E143A/Y178F) IN COMPLEX WIT PEPTIDE AC-EVNP-CO2 (SUBSTRATE PEPTIDE: AC-EVNPPVP-CONH2) PEPTOCLOSTRIDIUM DIFFICILE PRO-PRO ENDOPEPTIDASE 1 ZINC METALLOPEPTIDASE CLOSTRIDIUM DIFFICILE VIRULENCE FACTOR HYDROLASE
Ref.: MOLECULAR DETERMINANTS OF THE MECHANISM AND SUBSTRA SPECIFICITY OFCLOSTRIDIUM DIFFICILEPROLINE-PROLINE ENDOPEPTIDASE-1. J.BIOL.CHEM. V. 294 11525 2019
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6R57 - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
2 6R4X - ACE GLU VAL ASN PRO ALA VAL LPD n/a n/a
3 5A0R - ACE GLU VAL ASN PRO n/a n/a
4 5A0X - ACE GLU VAL ASN PRO PRO VAL PRO NH2 n/a n/a
5 6R4W - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
6 6R4Z - ACE GLU VAL ASN PRO n/a n/a
7 6R5C - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
8 6R51 - ACE SER LEU ARG PRO ALA PRO LPD n/a n/a
9 6R58 - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
10 6R4Y - ACE GLU VAL ASN PRO n/a n/a
11 6R50 - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
12 6R59 - ACE GLU VAL ALA PRO PRO VAL LPD n/a n/a
13 6R5B - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
14 5N12 - 8FH C2 H3 Cl3 O C(C(Cl)(Cl....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6R57 - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
2 6R4X - ACE GLU VAL ASN PRO ALA VAL LPD n/a n/a
3 5A0R - ACE GLU VAL ASN PRO n/a n/a
4 5A0X - ACE GLU VAL ASN PRO PRO VAL PRO NH2 n/a n/a
5 6R4W - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
6 6R4Z - ACE GLU VAL ASN PRO n/a n/a
7 6R5C - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
8 6R51 - ACE SER LEU ARG PRO ALA PRO LPD n/a n/a
9 6R58 - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
10 6R4Y - ACE GLU VAL ASN PRO n/a n/a
11 6R50 - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
12 6R59 - ACE GLU VAL ALA PRO PRO VAL LPD n/a n/a
13 6R5B - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
14 5N12 - 8FH C2 H3 Cl3 O C(C(Cl)(Cl....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6R57 - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
2 6R4X - ACE GLU VAL ASN PRO ALA VAL LPD n/a n/a
3 5A0R - ACE GLU VAL ASN PRO n/a n/a
4 5A0X - ACE GLU VAL ASN PRO PRO VAL PRO NH2 n/a n/a
5 6R4W - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
6 6R4Z - ACE GLU VAL ASN PRO n/a n/a
7 6R5C - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
8 6R51 - ACE SER LEU ARG PRO ALA PRO LPD n/a n/a
9 6R58 - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
10 6R4Y - ACE GLU VAL ASN PRO n/a n/a
11 6R50 - ACE GLU VAL ASN ALA PRO VAL LPD n/a n/a
12 6R59 - ACE GLU VAL ALA PRO PRO VAL LPD n/a n/a
13 6R5B - ACE GLU VAL ASN PRO PRO VAL LPD n/a n/a
14 5N12 - 8FH C2 H3 Cl3 O C(C(Cl)(Cl....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8FH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8FH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 8FH; Similar ligands found: 123
No: Ligand Similarity coefficient
1 HSW 0.9874
2 TAN 0.9674
3 VSO 0.9669
4 MMQ 0.9594
5 TB0 0.9580
6 ETF 0.9539
7 CNH 0.9524
8 2HP 0.9510
9 PEJ 0.9488
10 ART 0.9482
11 2PA 0.9441
12 WO6 0.9417
13 GB 0.9416
14 VX 0.9391
15 03S 0.9373
16 CHT 0.9369
17 DZZ 0.9338
18 PPF 0.9329
19 TAY 0.9307
20 FPO 0.9277
21 FUS 0.9271
22 8X3 0.9255
23 POA 0.9255
24 2HE 0.9255
25 P7I 0.9249
26 XPO 0.9248
27 9XN 0.9236
28 TAU 0.9224
29 PO4 0.9196
30 ALA 0.9184
31 TMO 0.9182
32 HBR 0.9181
33 TBU 0.9177
34 BTL 0.9173
35 D2P 0.9171
36 COM 0.9164
37 BF4 0.9152
38 HAE 0.9138
39 PYR 0.9138
40 GOL 0.9115
41 3GR 0.9113
42 2A3 0.9110
43 LAC 0.9098
44 ETM 0.9096
45 9SB 0.9085
46 TZZ 0.9078
47 2A1 0.9077
48 THR 0.9076
49 GXV 0.9073
50 F3V 0.9058
51 CP2 0.9046
52 1Y8 0.9045
53 DAL 0.9040
54 61G 0.9027
55 GLY 0.9024
56 39J 0.9020
57 1AC 0.9014
58 ALQ 0.9013
59 HBS 0.9011
60 TF4 0.9009
61 CYS 0.9005
62 GLV 0.8997
63 GOA 0.8983
64 HV2 0.8978
65 HIU 0.8967
66 TSZ 0.8966
67 FAH 0.8966
68 J3K 0.8962
69 TCV 0.8951
70 BU4 0.8951
71 NIS 0.8946
72 03W 0.8941
73 DSN 0.8940
74 F50 0.8939
75 2RA 0.8930
76 BRP 0.8925
77 ABA 0.8920
78 NAK 0.8918
79 NIE 0.8915
80 DBB 0.8911
81 A3B 0.8911
82 SMB 0.8908
83 AGU 0.8905
84 DE2 0.8902
85 EFS 0.8899
86 PPI 0.8893
87 C2N 0.8876
88 NMU 0.8872
89 ICN 0.8865
90 SER 0.8863
91 NHY 0.8862
92 VAL 0.8861
93 DCY 0.8850
94 OXM 0.8833
95 1BP 0.8833
96 R3W 0.8828
97 DXX 0.8827
98 HVB 0.8820
99 MEU 0.8817
100 AKR 0.8814
101 AOA 0.8811
102 2HA 0.8811
103 2OP 0.8801
104 3BB 0.8801
105 3SY 0.8797
106 OXL 0.8742
107 MGX 0.8740
108 DTL 0.8724
109 HLT 0.8722
110 BUO 0.8716
111 ATO 0.8716
112 BXA 0.8707
113 BAL 0.8684
114 BUB 0.8683
115 192 0.8667
116 HGY 0.8658
117 4AX 0.8647
118 CP 0.8635
119 BUA 0.8609
120 FCN 0.8607
121 1SP 0.8605
122 FMS 0.8596
123 PAE 0.8589
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6R4Z; Ligand: ACE GLU VAL ASN PRO; 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: 6r4z.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback