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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 1443 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 1205 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 1039 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 with APoc: 112
This union binding pocket(no: 1) in the query (biounit: 3h9a.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4JNJ BTN None
2 4BCS BTN None
3 5UR6 8KM None
4 6HDT BTN 1.50376
5 1QIN GIP 1.63934
6 4CCN OGA 1.64609
7 3PP0 03Q 1.64609
8 1XLI GLT 1.64609
9 1R5L VIV 1.64609
10 3AVR OGA 1.64609
11 5A1T OXM 1.64609
12 4K3H 1OM 1.69492
13 1QFT HSM 1.71429
14 6EOZ 58K 2.05761
15 6EOZ AKG 2.05761
16 5Y4K AKR 2.05761
17 2RDQ AKG 2.05761
18 1OS7 TAU 2.05761
19 1OS7 AKG 2.05761
20 5C3R AKG 2.46914
21 5C3R HMU 2.46914
22 2YNE YNE 2.46914
23 2YNE NHW 2.46914
24 4BG1 OGA 2.46914
25 4BG1 IVL 2.46914
26 1OIJ AKG 2.46914
27 5Y72 DST 2.46914
28 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 2.65957
29 1GQG DCD 2.88066
30 1ZB6 GST 2.88066
31 1ZB6 DIN 2.88066
32 3D78 NBB 2.88066
33 4XCB HY0 2.88066
34 1OX5 1PR 2.88066
35 2PR5 FMN 3.0303
36 4BJ8 BTN 3.1746
37 4ZU4 4TG 3.29218
38 4IE6 UN9 3.29218
39 1IS3 LAT 3.29218
40 4RFR RHN 3.44828
41 4Q0P 0MK 3.7037
42 3MPB FRU 3.7037
43 4C2X NHW 3.7037
44 5FLJ QUE 3.76344
45 5C5T AKG 3.94737
46 5I0U DCY 4
47 5OX6 A1Z 4.11523
48 5NW7 9C2 4.11523
49 6F6D AKG 4.11523
50 5F3I 5UJ 4.11523
51 3HQR OGA 4.11523
52 5FP3 3JI 4.11523
53 2RFI SAH 4.11523
54 1J3R 6PG 4.21053
55 4GGZ BTN 4.34783
56 3EW2 BTN 4.44444
57 5DEX 5E0 4.52675
58 1ZXM ANP 4.52675
59 2Z93 END 4.69484
60 4WUJ FMN 4.7619
61 2ARC ARA 4.87805
62 3WW2 SF6 4.93827
63 4CCK OGA 4.93827
64 3WW2 LPK 4.93827
65 4Y3O OGA 4.93827
66 4CCO OGA 4.93827
67 4P7X YCP 4.93827
68 4P7X AKG 4.93827
69 6BK3 B2S 4.93827
70 5ZM4 AKG 4.93827
71 1ODM ASV 4.93827
72 4R38 RBF 5
73 4QDF 30Q 5.34979
74 4OJ8 AKG 5.76132
75 4OJ8 2TQ 5.76132
76 5O9W AKG 5.76132
77 5JE0 SAH 5.76132
78 5JE0 AZ8 5.76132
79 2JIG PD2 5.80357
80 5HV0 AKG 5.99078
81 4A2A ATP 6.17284
82 1WBI BTN 6.20155
83 5U55 S0H 6.31579
84 2GC0 PAN 6.91489
85 4EES FMN 6.95652
86 4BXF AKG 6.99588
87 2AEL SAZ 6.99588
88 5AIG VPR 7.2
89 1LRH NLA 7.36196
90 6GBV FMN 7.53425
91 3MDV CL6 7.81893
92 2ET1 GLV 7.9602
93 5U98 1KX 8.08081
94 2WA4 069 9.0535
95 5JWP AKG 9.0535
96 2Y0I AKG 9.0535
97 2XUM OGA 9.0535
98 4B7E OGA 9.0535
99 1DRY AAG 9.46502
100 1DRY AKG 9.46502
101 1H2M OGA 9.61539
102 1UNB AKG 10.2881
103 1UNB PN1 10.2881
104 3NKT 1HN 11.5226
105 1ZZ7 S0H 11.6162
106 3SCH TB6 12.1212
107 1H2K OGA 12.1951
108 3P3N AKG 15
109 2C1Q BTN 15.0794
110 5TFZ 7BC 15.3333
111 5JSP DQY 20.398
112 1Y9Q MED 23.4375
Pocket No.: 2; Query (leader) PDB : 3H9A; Ligand: PPY; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 3h9a.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2HFN FMN 1.30719
2 5IVE 6E8 2.46914
3 6FXR AKG 2.88066
4 1QY1 PRZ 3.44828
5 3N9P OGA 3.7037
6 3PUR 2HG 3.7037
7 5ZM4 9FU 4.93827
8 1B7H LYS NLE LYS 4.93827
9 6FE1 V14 4.93827
10 3WDX BGC BGC GLC 6.99588
11 6EUW BYB 7.36196
12 3QUZ QUV 10.101
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