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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 253 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 209 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 with APoc: 212
This union binding pocket(no: 1) in the query (biounit: 2oua.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1G27 BB1 None
2 4DR9 BB2 None
3 1KQB FMN None
4 1KQB BEZ None
5 5TWJ SAM None
6 4PTZ FMN 1.06383
7 1ICV FMN 1.59574
8 2I8T GDD 1.79641
9 1WS1 BB2 1.92308
10 5B19 TLA 2.12766
11 2PWY SAH 2.12766
12 1R37 NAD 2.12766
13 2JG1 ANP 2.12766
14 3E3U NVC 2.12766
15 4WKI 3PW 2.12766
16 1VHD NAP 2.15633
17 3MMG GLU THR VAL ARG PHE GLN SER ASP 2.65957
18 4RFM 3P6 2.65957
19 1PS9 FAD 2.65957
20 4E5N NAD 2.65957
21 2VAP GDP 2.65957
22 1Q1Y BB2 2.65957
23 3GDN FAD 2.65957
24 3GDN HBX 2.65957
25 4EOX 0S5 2.65957
26 4JJF FE9 2.65957
27 5EVY FAD 2.65957
28 3IP8 B85 2.65957
29 4YLU R30 3.19149
30 5JWI ARG GLU 3.19149
31 4YOI 4F4 3.19149
32 5JCM FAD 3.19149
33 5JCM NAD 3.19149
34 5JCM ISD 3.19149
35 2J83 BAT 3.19149
36 5ZBC FAD 3.19149
37 3DLS ADP 3.19149
38 4X8O AP5 3.19149
39 3GAY P6T 3.19149
40 3UWB BB2 3.24675
41 1LQY BB2 3.26087
42 2WAT COA 3.27869
43 2UZH CDP 3.63636
44 3WOL VAL TYR 3.7234
45 3KEE 30B 3.7234
46 3SUD SUE 3.7234
47 4RYD 2UE ARG TBG ARG 00S 3.7234
48 6F7L FAD 3.7234
49 3ICS ADP 3.7234
50 4JE7 BB2 3.7234
51 3S1S SAH 3.7234
52 3H2B SAH 3.7234
53 3Q2H QHF 3.7234
54 3ICT FAD 3.7234
55 3ICT ADP 3.7234
56 5I39 FAD 3.7234
57 1OFU GDP 3.7234
58 2OKL BB2 3.78378
59 1RTF BEN 4.25532
60 1ATL 0QI 4.25532
61 5G3U FDA 4.25532
62 4GAA BES 4.25532
63 5X8G S0N 4.25532
64 1ZEM NAD 4.25532
65 4PPF FLC 4.25532
66 4ZA2 NAD 4.25532
67 3PPM JG1 4.25532
68 5G3U ITW 4.25532
69 5KKA 6V0 4.25532
70 3OJO NAD 4.25532
71 1PJS NAD 4.25532
72 3ZV6 NAD 4.25532
73 2BOY BHO 4.25532
74 3P8N L4T 4.30108
75 1S17 GNR 4.44444
76 1W5F G2P 4.53258
77 4DV8 0LX 4.78723
78 2PHN GDP 4.78723
79 3M6P BB2 4.78723
80 1DLJ UGA 4.78723
81 1DLJ NAI 4.78723
82 5G41 AP5 4.78723
83 3EUT DCR 4.78723
84 4EA7 JB2 4.78723
85 4EA7 COA 4.78723
86 2VCH UDP 4.78723
87 6EJI UD2 5.31915
88 3RS8 APR 5.31915
89 2FV5 541 5.31915
90 1YS4 NAP 5.31915
91 5CFT 51G 5.40541
92 5CFT APC 5.40541
93 3DRW AMP 5.48523
94 5JXF ARG ASP 5.85106
95 4O0L NDP 5.85106
96 5I34 IMP 5.85106
97 3NTA FAD 5.85106
98 1I1E DM2 5.85106
99 2VPE ALA ARG THR MLY GLN THR ALA 6.34921
100 5A8Y VBM 6.38298
101 5TP0 BRN 6.38298
102 2BDG PBZ 6.38298
103 2HW1 ANP 6.38298
104 3NC9 TR3 6.38298
105 1FBL HTA 6.38298
106 5I7A 68Q 6.38298
107 5F3I 5UJ 6.38298
108 4ISS TAR 6.38298
109 4D79 ATP 6.38298
110 3KJS NAP 6.38298
111 4XSH NAI 6.38298
112 2TCL RO4 6.50888
113 5FAH 5VT 6.91489
114 1T32 OHH 6.91489
115 1IAU ACE ILE GLU PRO ASJ 6.91489
116 4NFE BEN 6.91489
117 3K7M FAD 6.91489
118 1MZC SUC 6.91489
119 4D8N 0HM 7.44681
120 1P7W PRO ALA PRO PHE ALA SER ALA 7.44681
121 1R55 097 7.44681
122 5U3B 7TD 7.44681
123 3UYK 0CX 7.44681
124 5WB6 9ZM 7.97872
125 5Q0F 9FA 7.97872
126 6B74 BEN 7.97872
127 4J75 TYM 7.97872
128 1LOR BMP 7.97872
129 3FSJ D7K 8.51064
130 3FRH SAH 8.51064
131 2PKA BEN 8.55263
132 1SQA UI1 9.04255
133 3N7O N7O 9.04255
134 1GJC 130 9.04255
135 1A0J BEN 9.04255
136 1V5Y FMN 9.04255
137 1V5Y 4HC 9.04255
138 1Z82 G3P 9.04255
139 1M2W NAD 9.04255
140 1Z82 NDP 9.04255
141 4AX9 N5N 9.57447
142 1EB1 ZAL PRO MMO 9.57447
143 1A2C 34H LEU PRJ OAR 9.57447
144 2ANM CDO 9.57447
145 5ZFI 9C9 9.57447
146 1SL3 170 9.57447
147 2CN0 F25 9.57447
148 1XUJ BOZ 9.57447
149 2FEQ 34P 9.57447
150 2ANK N12 9.57447
151 1O0D 163 9.57447
152 1NZQ 162 9.57447
153 1OYT FSN 9.57447
154 2FES 3SP 9.57447
155 1C4V IH2 9.57447
156 1D9I 00P 9.57447
157 4ZCC FAD 9.57447
158 5JF2 SF7 9.57447
159 2A2X NA9 9.57447
160 2R40 20E 9.57447
161 2XYA 7L4 9.89011
162 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 10.1064
163 2H9E DTY ILE ARG LEU LPD 10.1064
164 2P3T 993 10.1064
165 2ZXG S23 10.1064
166 1COY FAD 10.1064
167 1FA2 DOM 10.1064
168 4O97 NTX 10.6383
169 1ETS MID 10.6383
170 2EC9 24X 10.6383
171 5L2Z 70C 10.6383
172 2B7D C1B 10.6383
173 1YGC 905 10.6383
174 1UTJ ABN 10.6383
175 2QZZ NAP 10.6383
176 2QZZ EMF 10.6383
177 5KGS 6SR 10.6383
178 5C5H 4YB 10.6383
179 5NB7 8NQ 11.1702
180 5EIN NAP 11.1702
181 2BRY FAD 11.1702
182 5EGM 5NY 11.7021
183 1PN4 HDC 11.7021
184 4BTI 7R9 12.234
185 2VH6 GSV 12.234
186 1NFU RRP 12.234
187 2ZA5 2FF 12.234
188 2OQ5 BEN 12.766
189 6CDG PRO GLY LEU TRP LYS SER 13.1737
190 5VN0 NAI 13.8298
191 5KTC COA 13.8298
192 5KTC FUH 13.8298
193 4YNU FAD 14.3617
194 2DM6 IMN 14.8936
195 2DM6 NAP 14.8936
196 1OSS BEN 15.9574
197 1NLU IVA PHI TYB 15.9574
198 3KIH GDL 17.5258
199 1O5E 132 17.5532
200 2P8O BVA 18.5567
201 3KIF GDL 18.8679
202 1BHX R56 19.0476
203 1RIW OSC 19.0476
204 2ANY BAM 19.1489
205 1PQ7 ARG 20.7447
206 5MTE BB2 24.8175
207 2CDU ADP 26.0638
208 1TMT DPN PRO ARG 27.7778
209 3VXE DPN PRO ARG 29.4118
210 1QL9 ZEN 31.9149
211 3GVL SLB SIA 32.4468
212 2AIQ BEN 34.5745
Pocket No.: 2; Query (leader) PDB : 2OUA; Ligand: AES; Similar sites found with APoc: 63
This union binding pocket(no: 2) in the query (biounit: 2oua.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1LK7 DER None
2 3H8C NSZ None
3 3H86 AP5 None
4 2W14 WR2 1.06383
5 3IHG FAD 2.65957
6 3U4C NDP 2.65957
7 5WRJ A3P 2.65957
8 5WRI A3P 2.65957
9 1Q3Q ANP 2.65957
10 1RP0 AHZ 3.7234
11 3ITJ FAD 3.7234
12 4MCC 21X 3.7234
13 5OVK NDP 3.7234
14 3WXB NDP 3.7234
15 1E3W NAD 3.7234
16 3GMB FAD 3.7234
17 2UYT LRH 3.7234
18 2UYT ADP 3.7234
19 2DKN NAI 3.7234
20 2JJK R15 4.25532
21 4P6G 2FZ 4.25532
22 1U9Q 186 4.25532
23 5TTJ FAD 4.25532
24 5HXI 5HN 4.25532
25 5HXI FAD 4.25532
26 4EIP FAD 4.25532
27 1YP1 LYS ASN LEU 4.25532
28 4BV6 FAD 4.25532
29 1AE1 NAP 4.25532
30 3GD4 FAD 4.25532
31 1SW0 PGA 4.25532
32 1GEG NAD 4.78723
33 2NU8 COA 4.78723
34 6AIN FAD 4.78723
35 3O03 NAP 4.78723
36 1BKC INN 5.31915
37 1H0H MGD 5.31915
38 5UAO FAD 5.31915
39 4YT4 FE9 5.85106
40 2CFC NAD 5.85106
41 4L80 1VU 5.85106
42 5GWT SIN 6.38298
43 5GWT NAD 6.38298
44 2GMH FAD 6.91489
45 5NM7 GLY 6.91489
46 1TMO 2MD 7.44681
47 2FJK 13P 7.44681
48 1DJN ADP 7.97872
49 1O94 ADP 7.97872
50 1B7Y FYA 8.28571
51 4RF2 NAP 8.51064
52 5EJ2 NAD 8.51064
53 5J60 FAD 8.51064
54 3ICC NAP 9.04255
55 3LVW GSH 9.57447
56 1Y8Q ATP 9.57447
57 1PN0 IPH 9.57447
58 1PN0 FAD 9.57447
59 1C4U IH1 9.57447
60 1RQ2 CIT 10.6383
61 4OOE NDP 11.7021
62 4OOE FOM 11.7021
63 3AD8 NAD 12.234
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