Receptor
PDB id Resolution Class Description Source Keywords
4SGA 1.8 Å EC: 3.-.-.- STRUCTURES OF PRODUCT AND INHIBITOR COMPLEXES OF STREPTOMYCE PROTEASE A AT 1.8 ANGSTROMS RESOLUTION. A MODEL FOR SERINE C ATALYSIS STREPTOMYCES GRISEUS SERINE PROTEINASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURES OF PRODUCT AND INHIBITOR COMPLEXES OF STREPTOMYCES GRISEUS PROTEASE A AT 1.8 A RESOLUTION FOR SERINE PROTEASE CATALYSIS. J.MOL.BIOL. V. 144 43 1980
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE PRO ALA PRO PHE P:5;
Valid;
none;
Ki = 50 nM
472.542 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4SGA 1.8 Å EC: 3.-.-.- STRUCTURES OF PRODUCT AND INHIBITOR COMPLEXES OF STREPTOMYCE PROTEASE A AT 1.8 ANGSTROMS RESOLUTION. A MODEL FOR SERINE C ATALYSIS STREPTOMYCES GRISEUS SERINE PROTEINASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURES OF PRODUCT AND INHIBITOR COMPLEXES OF STREPTOMYCES GRISEUS PROTEASE A AT 1.8 A RESOLUTION FOR SERINE PROTEASE CATALYSIS. J.MOL.BIOL. V. 144 43 1980
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 5SGA - ACE PRO ALA PRO TYR n/a n/a
2 4SGA Ki = 50 nM ACE PRO ALA PRO PHE n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HPG - BOC ALA ALA PRO GLU n/a n/a
2 5SGA - ACE PRO ALA PRO TYR n/a n/a
3 4SGA Ki = 50 nM ACE PRO ALA PRO PHE n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HPG - BOC ALA ALA PRO GLU n/a n/a
2 5SGA - ACE PRO ALA PRO TYR n/a n/a
3 4SGA Ki = 50 nM ACE PRO ALA PRO PHE n/a n/a
4 2OUA - AES C8 H10 F N O2 S c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE PRO ALA PRO PHE; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PRO ALA PRO PHE 1 1
2 ACE PRO ALA PRO TYR 0.804348 0.929825
3 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.625 0.927273
4 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.578947 0.854545
5 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.514019 0.842105
6 TRP ASP ILE PRO PHE 0.514019 0.842105
7 THR PRO PRO SER PRO PHE 0.504505 0.833333
8 ALA DAL PRO PHE NIT 0.456897 0.731343
9 ALA THR PRO PHE GLN GLU 0.45283 0.810345
10 PRO ALA PRO PHE ALA ALA ALA 0.45 0.907407
11 DPN PRO ARG 0.444444 0.754098
12 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.442029 0.684932
13 TYR PRO TYR 0.441176 0.79661
14 SIN ALA ALA PRO PHE NIT 0.436508 0.75
15 PRO ALA PRO PHE PRO ALA NH2 0.434783 0.907407
16 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.426471 0.825397
17 PRO ALA PRO PHE ALA SER ALA 0.425197 0.833333
18 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.416058 0.8125
19 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.407143 0.8
20 GLY SER ASP PRO PHE LYS 0.406504 0.786885
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4SGA; Ligand: ACE PRO ALA PRO PHE; Similar sites found: 91
This union binding pocket(no: 1) in the query (biounit: 4sga.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3IVV ASP GLU VAL THR SER THR THR SER SER SER 0.01443 0.40687 1.37931
2 1VHZ APR 0.01852 0.40677 1.65746
3 4P6G 2FZ 0.005248 0.41912 2.20994
4 5UFQ GNP 0.01033 0.4116 2.40964
5 1MZV AMP 0.01208 0.40193 2.76243
6 1NLU IVA PHI TYB 0.01048 0.40106 2.76243
7 1PQ7 ARG 0.000005451 0.53218 3.31492
8 1ELE 0QN 0.00006444 0.43368 3.31492
9 2JBH 5GP 0.0139 0.40321 3.31492
10 2OFW ADX 0.0313 0.40249 3.31492
11 3SUD SUE 0.001087 0.4523 3.8674
12 1U9Q 186 0.004746 0.41681 3.8674
13 1HGX 5GP 0.01149 0.40724 3.8674
14 4MIG G3F 0.04493 0.40359 3.8674
15 4K7O EKZ 0.04225 0.40157 4.16667
16 5JXF ARG ASP 0.0002756 0.46816 4.41989
17 5KY3 GFB 0.009515 0.41176 4.41989
18 5BUK FAD 0.04356 0.40127 4.41989
19 4YLU R30 0.0009934 0.44783 4.97238
20 2ZA5 2FF 0.00496 0.42668 4.97238
21 4YOI 4F4 0.0009628 0.42149 4.97238
22 1O5E 132 0.0001008 0.48782 5.26316
23 3WOL VAL TYR 0.00001555 0.43254 5.44413
24 2AIQ BEN 0.0005285 0.47864 6.07735
25 2BDG PBZ 0.0009746 0.4658 6.07735
26 4O97 NTX 0.00003716 0.43048 6.07735
27 5X8G S0N 0.02019 0.42151 6.07735
28 4ISS TAR 0.01069 0.41927 6.07735
29 3AB4 LYS 0.01561 0.40074 6.07735
30 1IAU ACE ILE GLU PRO ASJ 0.000009144 0.52299 6.62983
31 1T32 OHH 0.0000136 0.515 6.62983
32 1OSS BEN 0.0003249 0.48918 6.62983
33 1J17 ZEN 0.001518 0.43717 6.62983
34 4NFE BEN 0.0002045 0.43555 6.62983
35 4D8N 0HM 0.000006393 0.49579 7.18232
36 5NB7 8NQ 0.0004877 0.47045 7.18232
37 5TP0 BRN 0.003583 0.43854 7.18232
38 1RTF BEN 0.0007146 0.41894 7.18232
39 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 0.00004546 0.4116 7.18232
40 1UTJ ABN 0.0001481 0.43934 7.73481
41 2J73 GLC GLC GLC 0.0295 0.40146 7.76699
42 2PKA BEN 0.00006626 0.45403 7.89474
43 5A8Y VBM 0.00009437 0.49695 8.28729
44 3KEE 30B 0.0008297 0.45573 8.28729
45 3P8N L4T 0.001256 0.45308 8.28729
46 1T3D CYS 0.01816 0.40463 8.28729
47 3UTU 1TS 0.000006366 0.57845 8.83978
48 1SQA UI1 0.000007388 0.5753 8.83978
49 1SL3 170 0.000007321 0.55555 8.83978
50 1TMT DPN PRO ARG 0.0000147 0.53401 8.83978
51 5FAH 5VT 0.000004749 0.50072 8.83978
52 5JWI ARG GLU 0.00006007 0.47669 8.83978
53 2ANM CDO 0.000003117 0.47453 8.83978
54 1D3D BZT 0.000039 0.45954 8.83978
55 2ANK N12 0.0001073 0.45946 8.83978
56 2A2X NA9 0.0001228 0.45738 8.83978
57 1ETS MID 0.0001309 0.44857 8.83978
58 2CN0 F25 0.001022 0.44497 8.83978
59 1GJC 130 0.000004736 0.43967 8.83978
60 2FEQ 34P 0.0005664 0.43839 8.83978
61 1D9I 00P 0.00004752 0.43822 8.83978
62 1EB1 ZAL PRO MMO 0.000003716 0.43632 8.83978
63 1NZQ 162 0.0006669 0.43551 8.83978
64 1O0D 163 0.0008073 0.4326 8.83978
65 1C4V IH2 0.0006363 0.42939 8.83978
66 2FES 3SP 0.00105 0.42763 8.83978
67 1OYT FSN 0.002473 0.42524 8.83978
68 2XYA 7L4 0.0000212 0.55053 9.39227
69 2F5Z FAD 0.03907 0.40289 9.39227
70 1A0J BEN 0.003646 0.43787 9.94475
71 1M26 GAL A2G 0.02179 0.403 10.5263
72 5WB6 9ZM 0.000002695 0.58502 11.0656
73 5Q0F 9FA 0.000002683 0.47268 11.0656
74 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0001041 0.50955 11.2033
75 3N7O N7O 0.00001451 0.44355 11.6022
76 1PS9 FAD 0.03137 0.40607 11.6022
77 2CXG GLC GLC 0.0234 0.40032 12.7072
78 4BTI 7R9 0.0002978 0.47627 13.2597
79 1NFU RRP 0.0006872 0.45545 13.2597
80 2H9E DTY ILE ARG LEU LPD 0.0001011 0.43557 13.2597
81 5TZ9 7SD 0.001853 0.43547 13.2597
82 2P3T 993 0.001413 0.40882 13.2597
83 1RIW OSC 0.001355 0.44588 15.2381
84 1BHX R56 0.0008938 0.4301 15.2381
85 1YGC 905 0.001347 0.41071 17.4603
86 5L2Z 70C 0.000142 0.51427 18.9655
87 2EC9 24X 0.00001726 0.45091 20.8333
88 3VXE DPN PRO ARG 0.000009594 0.49075 23.5294
89 2OQ5 BEN 0.0003597 0.4893 25.4144
90 2P8O BVA 0.0000007306 0.55545 27.8351
91 5EGM 5NY 0.002393 0.40007 29.2818
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