Receptor
PDB id Resolution Class Description Source Keywords
3H9A 2.04 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BACB, AN ENZYME INVOLVED IN BACILYSIN S IN TRICLINIC FORM BACILLUS SUBTILIS BACB YWFC BACILYSIN SYNTHESIS ANTICAPSIN SYNTHESIS BI-CUDOUBLE STRANDED BETA HELIX ANTIBIOTIC BIOSYNTHESIS BIOSYNPROTEIN
Ref.: ANALYSIS OF MULTIPLE CRYSTAL FORMS OF BACILLUS SUBT SUGGESTS A ROLE FOR A METAL ION AS A NUCLEANT FOR CRYSTALLIZATION ACTA CRYSTALLOGR.,SECT.D V. 66 635 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:244;
A:245;
B:244;
B:245;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
58.933 Co [Co+2...
FE A:247;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
PPY A:246;
B:246;
Valid;
Valid;
none;
none;
submit data
164.158 C9 H8 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H9A 2.04 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BACB, AN ENZYME INVOLVED IN BACILYSIN S IN TRICLINIC FORM BACILLUS SUBTILIS BACB YWFC BACILYSIN SYNTHESIS ANTICAPSIN SYNTHESIS BI-CUDOUBLE STRANDED BETA HELIX ANTIBIOTIC BIOSYNTHESIS BIOSYNPROTEIN
Ref.: ANALYSIS OF MULTIPLE CRYSTAL FORMS OF BACILLUS SUBT SUGGESTS A ROLE FOR A METAL ION AS A NUCLEANT FOR CRYSTALLIZATION ACTA CRYSTALLOGR.,SECT.D V. 66 635 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3H9A - PPY C9 H8 O3 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3H9A - PPY C9 H8 O3 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3H9A - PPY C9 H8 O3 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PPY; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PPY 1 1
2 PAC 0.612903 0.666667
3 ENO 0.542857 0.772727
4 KPV 0.461538 0.85
5 HCI 0.432432 0.631579
6 HF2 0.410256 0.8
7 HFA 0.410256 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3H9A; Ligand: PPY; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 3h9a.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2C4I BTN 0.01189 0.41318 1.23457
2 4CCN OGA 0.000999 0.45603 1.64609
3 3AVR OGA 0.01052 0.40522 1.64609
4 1OIJ AKG 0.002122 0.40535 2.46914
5 5C3R HMU 0.001092 0.40231 2.46914
6 5C3R AKG 0.001092 0.40231 2.46914
7 1GQG DCD 0.0002259 0.51107 2.88066
8 4ZU4 4TG 0.001475 0.40482 3.29218
9 3MPB FRU 0.0005462 0.42923 3.7037
10 4C2X NHW 0.04665 0.40929 3.7037
11 5FLJ QUE 0.0002289 0.41094 3.76344
12 5C5T AKG 0.009065 0.40049 3.94737
13 5I0U DCY 0.0008077 0.44005 4
14 2RFI SAH 0.02154 0.40013 4.11523
15 1J3R 6PG 0.01055 0.4091 4.21053
16 5DEX 5E0 0.02102 0.41238 4.52675
17 2Z93 END 0.009737 0.41544 4.69484
18 2ARC ARA 0.001117 0.44288 4.87805
19 4Y3O OGA 0.0009075 0.45828 4.93827
20 4CCK OGA 0.001151 0.45236 4.93827
21 4CCO OGA 0.003555 0.42682 4.93827
22 4P7X AKG 0.008963 0.4214 4.93827
23 2JIG PD2 0.0004192 0.47507 5.80357
24 4GJY OGA 0.0003508 0.47811 5.95745
25 5HV0 AKG 0.0002859 0.49195 5.99078
26 4BXF AKG 0.000842 0.45959 6.99588
27 5AIG VPR 0.008571 0.40027 7.2
28 1LRH NLA 0.004809 0.42594 7.36196
29 2ET1 GLV 0.0008568 0.45929 7.9602
30 2XUM OGA 0.0005767 0.46631 9.0535
31 2WA4 069 0.0001515 0.46224 9.0535
32 2Y0I AKG 0.00109 0.45323 9.0535
33 4B7E OGA 0.001331 0.44953 9.0535
34 1H2M OGA 0.0007379 0.46016 9.61539
35 3NKT 1HN 0.0003756 0.47413 11.5226
36 1H2K OGA 0.0008055 0.45826 12.1951
37 3P3N AKG 0.0006776 0.46202 15
38 5TFZ 7BC 0.00008163 0.49412 15.3333
39 5JSP DQY 0.0003795 0.47585 20.398
40 4QM9 CYS 0.005796 0.41542 21.3873
41 1Y9Q MED 0.002668 0.43369 23.4375
Pocket No.: 2; Query (leader) PDB : 3H9A; Ligand: PPY; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 3h9a.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3N9P OGA 0.006731 0.41287 3.7037
2 3PUR 2HG 0.01102 0.40313 3.7037
3 1B7H LYS NLE LYS 0.04068 0.40767 4.93827
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