Receptor
PDB id Resolution Class Description Source Keywords
3H41 1.79 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A NLPC/P60 FAMILY PROTEIN (BCE_2878) FR BACILLUS CEREUS ATCC 10987 AT 1.79 A RESOLUTION BACILLUS CEREUS ATCC 10987 NLPC/P60 FAMILY PROTEIN STRUCTURAL GENOMICS JOINT CENTER FSTRUCTURAL GENOMICS JCSG PROTEIN STRUCTURE INITIATIVE PSHYDROLASE
Ref.: STRUCTURE OF THE GAMMA-D-GLUTAMYL-L-DIAMINO ACID ENDOPEPTIDASE YKFC FROM BACILLUS CEREUS IN COMPLEX L-ALA-[GAMMA]-D-GLU: INSIGHTS INTO SUBSTRATE RECOGN NLPC/P60 CYSTEINE PEPTIDASES ACTA CRYSTALLOGR.,SECT.F V. 66 1354 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA DGL A:501;
 Valid;
 none;
 submit data
217.201 n/a O=C([...
PG4 A:2;
A:3;
A:4;
A:5;
A:6;
A:7;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
194.226 C8 H18 O5 C(COC...
PO4 A:1;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H41 1.79 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A NLPC/P60 FAMILY PROTEIN (BCE_2878) FR BACILLUS CEREUS ATCC 10987 AT 1.79 A RESOLUTION BACILLUS CEREUS ATCC 10987 NLPC/P60 FAMILY PROTEIN STRUCTURAL GENOMICS JOINT CENTER FSTRUCTURAL GENOMICS JCSG PROTEIN STRUCTURE INITIATIVE PSHYDROLASE
Ref.: STRUCTURE OF THE GAMMA-D-GLUTAMYL-L-DIAMINO ACID ENDOPEPTIDASE YKFC FROM BACILLUS CEREUS IN COMPLEX L-ALA-[GAMMA]-D-GLU: INSIGHTS INTO SUBSTRATE RECOGN NLPC/P60 CYSTEINE PEPTIDASES ACTA CRYSTALLOGR.,SECT.F V. 66 1354 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3H41 - ALA DGL n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3H41 - ALA DGL n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3H41 - ALA DGL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA DGL; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA DGL 1 1
2 ALA ZGL 0.675 0.96875
3 LEU GLU 0.577778 0.882353
4 ALA GLU ASP ASP VAL GLU 0.551724 0.815789
5 ASP GLU 0.533333 0.9375
6 ACE ASP GLU 0.531915 0.909091
7 ALA GLU ALA VAL PRO TRP LYS SER GLU 0.473684 0.911765
8 ALA GLN 0.466667 1
9 ALA LYS GLU LYS SER ASP 0.439394 0.704545
10 LYS GLU LYS 0.438596 0.789474
11 ALA GLU LYS ASP GLU LEU 0.432836 0.738095
12 ARG GLU 0.428571 0.714286
13 ALA GLU THR PHE 0.426471 0.756098
14 DAL DAL 0.425 0.71875
15 ALA GLU ALA ALA GLN ALA 0.415385 0.911765
16 ALA LEU ALA LEU 0.407407 0.852941
17 ILE GLU ILE 0.403509 0.885714
18 GLU ASP LEU 0.403509 0.861111
19 ALA FGA API DAL DAL 0.4 0.911765
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA DGL; Similar ligands found: 53
No: Ligand Similarity coefficient
1 ALA GLU 0.9624
2 ALA LYS 0.9361
3 HCA 0.9129
4 IN2 0.9080
5 HJ7 0.9025
6 AQK 0.9010
7 DG2 0.9009
8 ALA LEU 0.9009
9 ISJ 0.8963
10 EKN 0.8912
11 FWB 0.8900
12 AOZ 0.8897
13 GLY LEU 0.8885
14 NLG 0.8880
15 CRB 0.8870
16 GLY MET 0.8865
17 CDT 0.8863
18 HCT 0.8862
19 G01 0.8853
20 AE5 0.8850
21 ALA VAL ALA 0.8849
22 ALA PHE 0.8845
23 NLQ 0.8844
24 JAA 0.8836
25 C26 0.8798
26 NIG 0.8787
27 0GY 0.8765
28 5XW 0.8759
29 OKM 0.8754
30 RV1 0.8731
31 NQM 0.8720
32 M5B 0.8702
33 KYN 0.8700
34 3EB 0.8681
35 7QD 0.8680
36 D2G 0.8672
37 3GV 0.8670
38 2BQ 0.8646
39 AVO 0.8645
40 9VZ 0.8642
41 AME 0.8637
42 CSN 0.8630
43 BN1 0.8616
44 692 0.8613
45 BRR 0.8613
46 1OH 0.8612
47 AOR 0.8611
48 N88 0.8598
49 CIL 0.8580
50 D1G 0.8573
51 60L 0.8559
52 DY8 0.8557
53 DEZ 0.8556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3H41; Ligand: ALA DGL; 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: 3h41.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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