Receptor
PDB id Resolution Class Description Source Keywords
3H7J 1.87 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BACB, AN ENZYME INVOLVED IN BACILYSIN S IN MONOCLINIC FORM BACILLUS SUBTILIS BACB YWFC BACILYSIN SYNTHESIS ANTICAPSIN SYNTHESIS BI-CUDOUBLE STRANDED BETA HELIX ANTIBIOTIC BIOSYNTHESIS BIOSYNPROTEIN
Ref.: ROLE OF BACILLUS SUBTILIS BACB IN THE SYNTHESIS OF J.BIOL.CHEM. V. 284 31882 2009
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;
A:248;
Part of Protein;
Part of Protein;
none;
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
3H7J 1.87 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BACB, AN ENZYME INVOLVED IN BACILYSIN S IN MONOCLINIC FORM BACILLUS SUBTILIS BACB YWFC BACILYSIN SYNTHESIS ANTICAPSIN SYNTHESIS BI-CUDOUBLE STRANDED BETA HELIX ANTIBIOTIC BIOSYNTHESIS BIOSYNPROTEIN
Ref.: ROLE OF BACILLUS SUBTILIS BACB IN THE SYNTHESIS OF J.BIOL.CHEM. V. 284 31882 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3H7J - PPY C9 H8 O3 c1ccc(cc1)....
2 3H7Y - PPY C9 H8 O3 c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3H7J - PPY C9 H8 O3 c1ccc(cc1)....
2 3H7Y - PPY C9 H8 O3 c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3H7J - PPY C9 H8 O3 c1ccc(cc1)....
2 3H7Y - 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 : 3H7J; Ligand: PPY; Similar sites found: 108
This union binding pocket(no: 1) in the query (biounit: 3h7j.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4N1T 2GD 0.01679 0.41064 1.25786
2 3AVR OGA 0.0007593 0.47246 1.64609
3 3AVS OGA 0.002095 0.41149 1.64609
4 1R5L VIV 0.01172 0.40901 1.64609
5 1QXW M1C 0.01208 0.40012 1.64609
6 5I0U DCY 0.0001134 0.47358 2
7 4KWD JF2 0.004012 0.43103 2.05761
8 1OS7 TAU 0.001336 0.40747 2.05761
9 1OS7 AKG 0.001336 0.40747 2.05761
10 2YAK OSV 0.02254 0.40083 2.05761
11 3W8X FAD 0.03436 0.40656 2.35043
12 5C3R AKG 0.0001312 0.46367 2.46914
13 5C3R HMU 0.0001312 0.46367 2.46914
14 4BG1 IVL 0.001789 0.44225 2.46914
15 1OIJ AKG 0.0000295 0.43088 2.46914
16 1OIK C26 0.00309 0.42316 2.46914
17 4OKZ 3E9 0.006049 0.41937 2.46914
18 1OIK AKG 0.0002979 0.41163 2.46914
19 4ZU4 4TG 0.000522 0.45819 2.7027
20 4OCT AKG 0.003108 0.4118 2.7027
21 1GQG DCD 0.0001014 0.50229 2.88066
22 2WSA 646 0.01357 0.44722 2.88066
23 2WSA MYA 0.01357 0.44722 2.88066
24 1GP6 QUE 0.0007726 0.4665 3.29218
25 1GP6 SIN 0.0009421 0.46071 3.29218
26 1GP6 DH2 0.0009421 0.46071 3.29218
27 2RDQ AKG 0.002266 0.43748 3.29218
28 3ZGJ RMN 0.007082 0.4175 3.29218
29 4OJ8 AKG 0.001384 0.41103 3.29218
30 2IUW AKG 0.0004472 0.4413 3.36134
31 4LIT AKG 0.0002277 0.43664 3.7037
32 3PUR 2HG 0.006303 0.42562 3.7037
33 5L1O 7PF 0.01789 0.40136 3.7037
34 3N9Q OGA 0.0008306 0.40081 3.7037
35 5FLJ QUE 0.0001973 0.48671 3.76344
36 2AMT GPP 0.0146 0.40592 3.77358
37 5F3I 5UJ 0.009443 0.44072 4.11523
38 2Q8C AKG 0.003773 0.4383 4.11523
39 4XCB HY0 0.007892 0.41864 4.11523
40 5FP3 3JI 0.007014 0.41636 4.11523
41 5EOB 5QQ 0.03095 0.41343 4.11523
42 4XCB AKG 0.002477 0.40613 4.11523
43 3KDU NKS 0.04417 0.4025 4.11523
44 1J3R 6PG 0.003328 0.41099 4.21053
45 2GJ5 VD3 0.02776 0.40412 4.32099
46 4RFR RHN 0.0002913 0.47448 4.4335
47 2FDW D3G 0.01601 0.40021 4.52675
48 2ARC ARA 0.0009129 0.42989 4.87805
49 4QDC ASD 0.005901 0.4104 4.93827
50 4R38 RBF 0.003958 0.42437 5
51 4JZR 4JR 0.004508 0.40061 5.09259
52 4P7X YCP 0.0002132 0.47832 5.34979
53 4P7X AKG 0.0002132 0.47832 5.34979
54 4NPL AKG 0.001144 0.41178 5.34979
55 2ZAT NAP 0.02008 0.40449 5.34979
56 5ML3 DL3 0.01609 0.41588 5.36913
57 1C1L GAL BGC 0.004345 0.43917 5.83942
58 4GJY OGA 0.00008701 0.51875 5.95745
59 3HQR OGA 0.0002846 0.46155 6.09756
60 5C5T AKG 0.000258 0.48739 6.14035
61 2TPS TPS 0.01588 0.40419 6.1674
62 4CCN OGA 0.0002397 0.49705 6.17284
63 4CCO OGA 0.001196 0.46095 6.17284
64 4BQY FNT 0.0001478 0.44619 6.17284
65 4Y3O OGA 0.0002974 0.42116 6.17284
66 4CCK OGA 0.0003449 0.41915 6.17284
67 2JIG PD2 0.00005657 0.47647 6.25
68 5A3T MMK 0.007965 0.42395 6.58436
69 5IVE 6E8 0.01521 0.41034 6.58436
70 1LRH NLA 0.0000781 0.47825 6.74847
71 5HV0 AKG 0.000134 0.48225 6.91244
72 5AIG VPR 0.01151 0.40293 7.2
73 3MPB FRU 0.0001787 0.47662 7.31707
74 4BXF AKG 0.0002428 0.43723 7.40741
75 4UWJ MYA 0.01503 0.43644 7.40741
76 4UWJ 7L5 0.01503 0.43644 7.40741
77 2YNE NHW 0.007052 0.45679 7.81893
78 2YNE YNE 0.007052 0.45679 7.81893
79 4YZC STU 0.01838 0.41199 7.81893
80 4M26 SIN 0.008515 0.41708 8.51648
81 2WA4 069 0.00003034 0.51794 9.0535
82 4B7E OGA 0.0005286 0.47982 9.0535
83 2Y0I AKG 0.0003532 0.43554 9.0535
84 2XUM OGA 0.0002102 0.4317 9.0535
85 1DRY AKG 0.001688 0.45201 9.46502
86 1DRY AAG 0.001688 0.45201 9.46502
87 5DRB 5FJ 0.03629 0.40453 9.46502
88 1H2M OGA 0.0003068 0.48667 9.61539
89 1LLF F23 0.02805 0.40389 9.87654
90 2ET1 GLV 0.0005068 0.42619 9.95025
91 1ODM ASV 0.0005414 0.47205 9.96979
92 3G08 FEE 0.02203 0.42177 10.101
93 1UNB AKG 0.0001275 0.40905 10.2881
94 5OO5 UUA 0.001665 0.43535 10.4839
95 4N14 WR7 0.0009694 0.49459 10.6996
96 3OPT AKG 0.00812 0.42062 10.992
97 1ZHX HC3 0.00508 0.42773 11.1111
98 1H2K OGA 0.0002852 0.48811 12.1951
99 3NKT 1HN 0.0006951 0.47271 12.3457
100 1ZZ7 S0H 0.002221 0.40346 13.1313
101 2GC0 PAN 0.002594 0.41287 14.3617
102 3VHH VHH 0.03446 0.41307 17.0732
103 5TFZ 7BC 0.00004614 0.48106 17.3333
104 1Y9Q MED 0.0003813 0.48857 18.5185
105 5JSP DQY 0.0001028 0.45174 20.398
106 4QM9 CYS 0.0007441 0.40878 23.1214
107 3P3N AKG 0.0002802 0.48836 30
108 4QXB OGA 0.003384 0.40302 46.6667
Pocket No.: 2; Query (leader) PDB : 3H7J; Ligand: PPY; Similar sites found: 28
This union binding pocket(no: 2) in the query (biounit: 3h7j.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ULE GLA GAL NAG 0.0101 0.41659 None
2 1IOW ADP 0.029 0.40009 1.64609
3 1IOW PHY 0.029 0.40009 1.64609
4 5BYZ 4WE 0.01911 0.40554 2.46914
5 4OPC FDA 0.02597 0.43785 2.88066
6 4OPC PGT 0.02916 0.43785 2.88066
7 3NW7 LGV 0.03427 0.4058 2.88066
8 2AGC DAO 0.009693 0.41085 3.08642
9 3PFG TLO 0.01914 0.416 3.29218
10 1AUA BOG 0.01888 0.40099 3.29218
11 4KBA 1QM 0.01133 0.40755 3.32326
12 4Q0L V14 0.01365 0.40732 3.7037
13 3A70 NPO 0.01595 0.40283 3.7037
14 5N87 N66 0.01094 0.42202 4.11523
15 5H9P TD2 0.001921 0.40497 4.43038
16 5CJF 520 0.007158 0.40016 4.52675
17 3VQ2 LP4 LP5 MYR DAO 0.01401 0.42373 4.93827
18 4QDF 30Q 0.006198 0.40943 5.34979
19 4WUJ FMN 0.002135 0.43476 5.44218
20 1Y52 BTN 0.02301 0.41288 5.55556
21 1EPB REA 0.003856 0.40972 6.09756
22 2X34 UQ8 0.03427 0.4074 6.62983
23 4Y24 TD2 0.003825 0.40633 7.14286
24 3OYW TDG 0.002977 0.40096 8.20895
25 2E27 AB0 0.01033 0.40107 8.40336
26 4QJP V1F 0.009575 0.41317 10.6996
27 2OVW CBI 0.01605 0.40454 13.5802
28 5A89 ADP 0.03506 0.40275 26.9231
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