Receptor
PDB id Resolution Class Description Source Keywords
2OUA 1.85 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF NOCARDIOPSIS PROTEASE (NAPASE) NOCARDIOPSIS ALBA SERINE PROTEASE; KINETIC STABILITY; ACID STABILITY; ELECTROSHYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL AND MECHANISTIC EXPLORATION OF ACID RESI KINETIC STABILITY FACILITATES EVOLUTION OF EXTREMOP BEHAVIOR J.MOL.BIOL. V. 368 870 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AES A:9001;
B:9002;
Valid;
Valid;
none;
none;
submit data
203.234 C8 H10 F N O2 S c1cc(...
DIO A:9003;
A:9004;
B:9005;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
88.105 C4 H8 O2 C1COC...
GOL A:9007;
A:9009;
B:9006;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:9400;
A:9401;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2OUA 1.85 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF NOCARDIOPSIS PROTEASE (NAPASE) NOCARDIOPSIS ALBA SERINE PROTEASE; KINETIC STABILITY; ACID STABILITY; ELECTROSHYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL AND MECHANISTIC EXPLORATION OF ACID RESI KINETIC STABILITY FACILITATES EVOLUTION OF EXTREMOP BEHAVIOR J.MOL.BIOL. V. 368 870 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 2OUA - AES C8 H10 F N O2 S c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 2OUA - AES C8 H10 F N O2 S c1cc(ccc1C....
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: AES; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AES 1 1
2 ZYX 0.59375 0.734694
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2OUA; Ligand: AES; Similar sites found: 122
This union binding pocket(no: 1) in the query (biounit: 2oua.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DR9 BB2 0.01091 0.42338 None
2 1KQB FMN 0.02772 0.41403 None
3 1KQB BEZ 0.02931 0.41403 None
4 4PTZ FMN 0.01842 0.40602 1.06383
5 2I8T GDD 0.03409 0.40473 1.79641
6 1RYA GDP 0.03124 0.40796 1.875
7 2PWY SAH 0.0139 0.42313 2.12766
8 1VHD NAP 0.0482 0.40161 2.15633
9 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.00009443 0.52867 2.65957
10 1PS9 FAD 0.01684 0.43568 2.65957
11 2VAP GDP 0.02095 0.41322 2.65957
12 1Q1Y BB2 0.01461 0.41232 2.65957
13 3GDN FAD 0.04025 0.41068 2.65957
14 3GDN HBX 0.04988 0.41068 2.65957
15 3IP8 B85 0.01462 0.40291 2.65957
16 5JCM ISD 0.02937 0.44399 3.19149
17 5JCM FAD 0.02877 0.44399 3.19149
18 5JCM NAD 0.02937 0.44399 3.19149
19 2J83 BAT 0.007853 0.44334 3.19149
20 4YLU R30 0.00001779 0.4167 3.19149
21 4YOI 4F4 0.00001118 0.41209 3.19149
22 5JWI ARG GLU 0.00002676 0.41046 3.19149
23 3DLS ADP 0.01785 0.40552 3.19149
24 3KEE 30B 0.0005187 0.47898 3.7234
25 3SUD SUE 0.0007098 0.47164 3.7234
26 4RYD 2UE ARG TBG ARG 00S 0.004239 0.45794 3.7234
27 3ICS ADP 0.007995 0.43066 3.7234
28 2WET FAD 0.04414 0.42579 3.7234
29 3S1S SAH 0.01888 0.41995 3.7234
30 3H2B SAH 0.02116 0.41644 3.7234
31 3ICT FAD 0.03936 0.40903 3.7234
32 3ICT ADP 0.01655 0.40776 3.7234
33 2OKL BB2 0.009192 0.43169 3.78378
34 1RTF BEN 0.0002218 0.47356 4.25532
35 1ATL 0QI 0.007017 0.44369 4.25532
36 5X8G S0N 0.04147 0.42377 4.25532
37 1ZEM NAD 0.01182 0.41733 4.25532
38 4PPF FLC 0.004716 0.41633 4.25532
39 4ZA2 NAD 0.02792 0.41394 4.25532
40 3ZV6 NAD 0.04967 0.4029 4.25532
41 3P8N L4T 0.001359 0.46988 4.30108
42 1W5F G2P 0.01641 0.41759 4.53258
43 4DV8 0LX 0.01177 0.44514 4.78723
44 3M6P BB2 0.01075 0.42532 4.78723
45 1DLJ NAI 0.04011 0.41963 4.78723
46 1DLJ UGA 0.04011 0.41963 4.78723
47 5G41 AP5 0.03101 0.41731 4.78723
48 2VCH UDP 0.03768 0.40255 4.78723
49 1YS4 NAP 0.03447 0.40194 5.31915
50 3DRW AMP 0.01313 0.40608 5.48523
51 1I1E DM2 0.01406 0.4013 5.85106
52 2VPE ALA ARG THR MLY GLN THR ALA 0.0132 0.40625 6.34921
53 2BDG PBZ 0.0003196 0.46823 6.38298
54 5A8Y VBM 0.0000002124 0.45022 6.38298
55 2HW1 ANP 0.006615 0.43148 6.38298
56 5TP0 BRN 0.000486 0.42677 6.38298
57 1FBL HTA 0.01277 0.41732 6.38298
58 5F3I 5UJ 0.03851 0.4104 6.38298
59 2TCL RO4 0.0281 0.40605 6.50888
60 1ELE 0QN 0.0000007249 0.65591 6.91489
61 1T32 OHH 0.0000008418 0.63969 6.91489
62 1IAU ACE ILE GLU PRO ASJ 0.00000256 0.59642 6.91489
63 4NFE BEN 0.0001108 0.49313 6.91489
64 5FAH 5VT 0.0000002415 0.44521 6.91489
65 1MZC SUC 0.008672 0.42226 6.91489
66 4D8N 0HM 0.0000003676 0.65544 7.44681
67 1P7W PRO ALA PRO PHE ALA SER ALA 0.00318 0.45437 7.44681
68 1R55 097 0.009216 0.42307 7.44681
69 3UYK 0CX 0.03339 0.40864 7.44681
70 4J75 TYM 0.0178 0.41395 7.97872
71 5Q0F 9FA 0.0000004562 0.41126 7.97872
72 3FRH SAH 0.03007 0.40101 8.51064
73 2PKA BEN 0.00002335 0.47875 8.55263
74 1SQA UI1 0.000001614 0.64657 9.04255
75 1GJC 130 0.000004753 0.6171 9.04255
76 1A0J BEN 0.0006544 0.45051 9.04255
77 1EB1 ZAL PRO MMO 0.0000007612 0.66105 9.57447
78 1SL3 170 0.000006822 0.59173 9.57447
79 1XUJ BOZ 0.00004439 0.58047 9.57447
80 2FEQ 34P 0.000009013 0.57864 9.57447
81 2ANK N12 0.00001435 0.56852 9.57447
82 1O0D 163 0.00001147 0.56583 9.57447
83 1NZQ 162 0.00001313 0.56524 9.57447
84 1D9I 00P 0.00002644 0.56095 9.57447
85 1OYT FSN 0.00002085 0.56038 9.57447
86 2FES 3SP 0.00001924 0.55762 9.57447
87 1C4V IH2 0.00001858 0.55725 9.57447
88 2CN0 F25 0.0000056 0.43417 9.57447
89 2A2X NA9 0.00001589 0.40846 9.57447
90 2ANM CDO 0.0000009459 0.40205 9.57447
91 2XYA 7L4 0.00008854 0.49455 9.89011
92 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 0.000006554 0.59912 10.1064
93 2H9E DTY ILE ARG LEU LPD 0.00001009 0.58171 10.1064
94 2P3T 993 0.0002275 0.50301 10.1064
95 2ZXG S23 0.01541 0.42603 10.1064
96 4O97 NTX 0.000002159 0.63652 10.6383
97 1ETS MID 0.000007402 0.59148 10.6383
98 2EC9 24X 0.00001857 0.56582 10.6383
99 5L2Z 70C 0.0001055 0.55239 10.6383
100 1UTJ ABN 0.0001641 0.51569 10.6383
101 1YGC 905 0.0002632 0.50601 10.6383
102 5C5H 4YB 0.03797 0.40841 10.6383
103 5TZ9 7SD 0.000009123 0.57252 11.1702
104 2BRY FAD 0.04646 0.40053 11.1702
105 4BTI 7R9 0.00002584 0.57117 12.234
106 2VH6 GSV 0.0002235 0.50934 12.234
107 1NFU RRP 0.0002366 0.49289 12.234
108 2OQ5 BEN 0.0001674 0.48501 12.766
109 4YNU FAD 0.0257 0.42571 14.3617
110 1OSS BEN 0.0001208 0.49871 15.9574
111 1NLU IVA PHI TYB 0.0137 0.41596 15.9574
112 1O5E 132 0.000008686 0.5697 17.5532
113 2P8O BVA 0.0000001055 0.47088 18.5567
114 3KIF GDL 0.007184 0.41314 18.8679
115 1BHX R56 0.00001285 0.57182 19.0476
116 1RIW OSC 0.00002868 0.55552 19.0476
117 1PQ7 ARG 0.000001423 0.61076 20.7447
118 2CDU ADP 0.01665 0.41604 26.0638
119 1TMT DPN PRO ARG 0.000001522 0.62842 27.7778
120 3VXE DPN PRO ARG 0.000001493 0.63079 29.4118
121 1J17 ZEN 0.0004837 0.47812 31.9149
122 2AIQ BEN 0.00003623 0.53259 34.5745
Pocket No.: 2; Query (leader) PDB : 2OUA; Ligand: AES; Similar sites found: 26
This union binding pocket(no: 2) in the query (biounit: 2oua.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LK7 DER 0.0125 0.41134 None
2 3H8C NSZ 0.04327 0.41016 None
3 2W14 WR2 0.01599 0.41475 1.06383
4 3IHG FAD 0.01713 0.42048 2.65957
5 3U4C NDP 0.02835 0.40676 2.65957
6 1RP0 AHZ 0.01636 0.42607 3.7234
7 3GMB FAD 0.02919 0.40689 3.7234
8 2DKN NAI 0.04741 0.40017 3.7234
9 3GD4 FAD 0.01438 0.43354 4.25532
10 1U9Q 186 0.01134 0.4223 4.25532
11 4EIP K2C 0.03551 0.41184 4.25532
12 1YP1 LYS ASN LEU 0.01178 0.41176 4.25532
13 3OJO NAD 0.02224 0.41172 4.25532
14 4BV6 FAD 0.03911 0.40724 4.25532
15 1AE1 NAP 0.04887 0.40368 4.25532
16 2NU8 COA 0.04889 0.40662 4.78723
17 3O03 NAP 0.04716 0.40081 4.78723
18 1BKC INN 0.01298 0.41721 5.31915
19 5UAO FAD 0.0439 0.40028 5.31915
20 4ISS TAR 0.004877 0.40231 6.38298
21 1DJN ADP 0.01381 0.42124 7.97872
22 5WB6 9ZM 0.000001154 0.40431 7.97872
23 3ICC NAP 0.01996 0.4284 9.04255
24 3LVW GSH 0.04019 0.41369 9.57447
25 1RQ2 CIT 0.02139 0.40585 10.6383
26 3AD8 NAD 0.01171 0.4398 12.234
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