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Receptor
PDB id Resolution Class Description Source Keywords
1XRO 1.8 Å EC: 3.4.11.5 CRYSTAL STRUCTURE OF ACTIVE SITE F1-MUTANT E213Q SOAKED WITH PEPTIDE PHE-LEU THERMOPLASMA ACIDOPHILUM ALPHA-BETA HYDROLASE CAGED ACTIVE SITE SUBSTRATE RECOGNITION HYDROGEN BONDED NETWORK PEPTIDE CLEAVAGE
Ref.: X-RAY SNAPSHOTS OF PEPTIDE PROCESSING IN MUTANTS OF TRICORN-INTERACTING FACTOR F1 FROM THERMOPLASMA ACIDOPHILUM J.BIOL.CHEM. V. 280 33387 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LEU A:301;
Valid;
none;
submit data
131.173 C6 H13 N O2 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XRO 1.8 Å EC: 3.4.11.5 CRYSTAL STRUCTURE OF ACTIVE SITE F1-MUTANT E213Q SOAKED WITH PEPTIDE PHE-LEU THERMOPLASMA ACIDOPHILUM ALPHA-BETA HYDROLASE CAGED ACTIVE SITE SUBSTRATE RECOGNITION HYDROGEN BONDED NETWORK PEPTIDE CLEAVAGE
Ref.: X-RAY SNAPSHOTS OF PEPTIDE PROCESSING IN MUTANTS OF TRICORN-INTERACTING FACTOR F1 FROM THERMOPLASMA ACIDOPHILUM J.BIOL.CHEM. V. 280 33387 2005
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XQX - PCS C10 H12 Cl N O c1ccc(cc1)....
2 1XQW - PHE LEU n/a n/a
3 1XRP - PRO LEU GLY GLY n/a n/a
4 1XRR - PRO C5 H9 N O2 C1C[C@H](N....
5 1XRO - LEU C6 H13 N O2 CC(C)C[C@@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XQX - PCS C10 H12 Cl N O c1ccc(cc1)....
2 1XQW - PHE LEU n/a n/a
3 1XRP - PRO LEU GLY GLY n/a n/a
4 1XRR - PRO C5 H9 N O2 C1C[C@H](N....
5 1XRO - LEU C6 H13 N O2 CC(C)C[C@@....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XQX - PCS C10 H12 Cl N O c1ccc(cc1)....
2 1XQW - PHE LEU n/a n/a
3 1XRP - PRO LEU GLY GLY n/a n/a
4 1XRR - PRO C5 H9 N O2 C1C[C@H](N....
5 1XRO - LEU C6 H13 N O2 CC(C)C[C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LEU; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 LEU 1 1
2 DBB 0.565217 0.826087
3 ABA 0.565217 0.826087
4 HL5 0.551724 0.740741
5 2RA 0.5 0.62069
6 ALA 0.5 0.681818
7 DAL 0.5 0.681818
8 SER 0.5 0.642857
9 DSN 0.5 0.642857
10 NVA 0.481481 0.8
11 CYS 0.48 0.692308
12 C2N 0.48 0.72
13 DCY 0.48 0.692308
14 DAS 0.461538 0.642857
15 ASP 0.461538 0.642857
16 MLE 0.448276 0.84
17 DAB 0.444444 0.6
18 VAL 0.44 0.772727
19 SYM 0.4375 0.730769
20 ILE 0.428571 0.791667
21 AS2 0.428571 0.692308
22 HCS 0.428571 0.642857
23 API 0.428571 0.62069
24 ONL 0.419355 0.689655
25 NLE 0.419355 0.740741
26 CSS 0.413793 0.62069
27 MSE 0.40625 0.645161
28 MET 0.40625 0.666667
29 MED 0.40625 0.666667
30 DGL 0.4 0.642857
31 GLU 0.4 0.642857
32 GGL 0.4 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XRO; Ligand: LEU; Similar sites found with APoc: 195
This union binding pocket(no: 1) in the query (biounit: 1xro.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 5ET3 60C None
2 4WG0 CHD None
3 1XXA ARG None
4 6CB2 OLC 1.02389
5 1OFZ FUC 1.02389
6 3TL1 JRO 1.25786
7 4UMJ BFQ 1.36519
8 1JT2 FER 1.49254
9 5A3Y VAL LYS 1.70648
10 5FPN KYD 1.70648
11 5CXX FER 1.81818
12 2ZL4 ALA ALA ALA ALA 2.04082
13 2E2P ADP 2.04778
14 2OAT PFM 2.04778
15 3JZ0 CLY 2.09059
16 2BHW NEX 2.15517
17 5NXX 3Q7 2.23881
18 2Q4X HMH 2.26244
19 2F2G HMH 2.26244
20 3AI3 SOE 2.28137
21 5HC0 NPO 2.38908
22 5ZQ4 AMP 2.38908
23 3ZQE DXC 2.38908
24 1LOX RS7 2.38908
25 5AOA PPI 2.44755
26 4MBY BGC SIA GAL 2.51799
27 4POS NAG SIA GAL 2.51799
28 4C1W SLT 2.65957
29 2HZL PYR 2.73038
30 5WS9 OXL 2.73038
31 4JZX 476 2.73038
32 4ICS TRP GLY 2.73038
33 5TI9 NFK 2.73038
34 2AOU CQA 2.73973
35 5YSQ INS 2.7972
36 5UF1 FUC GAL NAG 2.83401
37 5LV1 78T 2.85714
38 3I9U DTU 3.04183
39 1OGD RIP 3.05344
40 2VDY HCY 3.07167
41 2XN5 FUN 3.07167
42 2PX6 DH9 3.07167
43 6EOP SER LEU ARG PHE LEU TYR GLU GLY 3.07167
44 2G50 PYR 3.07167
45 3THR C2F 3.07167
46 4C2G ALA ALA ALA ALA 3.07167
47 1GT6 OLA 3.34572
48 1TV5 N8E 3.41297
49 2J5V RGP 3.41297
50 1GPM CIT 3.41297
51 4H6B 10X 3.58974
52 6A0S NDP 3.61446
53 3IX9 MTX 3.68421
54 2EAE FUL 3.75427
55 1V2A GTS 3.80952
56 4MLO PAM 3.98551
57 5V03 658 4.02685
58 5C9J DAO 4.0404
59 5K8S CMP 4.05405
60 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 4.08163
61 4UP4 GAL NAG 4.09556
62 5BSZ THM 4.09556
63 1F1V DHY 4.09556
64 4DO1 ANN 4.09556
65 1NU4 MLA 4.12371
66 4WGF HX2 4.39024
67 2CIX CEJ 4.43686
68 5U97 PIT 4.43686
69 2HFK E4H 4.43686
70 4MRP GSH 4.43686
71 5NCB JZ3 4.43686
72 1Y7I SAL 4.47761
73 6GPC ARG 4.7619
74 1LBT T80 4.77816
75 4OB6 S2T 4.77816
76 6GN6 GLC 4.77816
77 5C1M OLC 4.8
78 6A4R ASP 4.90566
79 2PSM BAM 4.95868
80 4JUI EGR 5.11945
81 2Z7R STU 5.11945
82 2GBB CIT 5.12821
83 5NM7 GLY 5.26316
84 5ZRR 9J3 5.28302
85 4JX1 CAH 5.30973
86 1WB4 SXX 5.46075
87 1Q7E MET 5.46075
88 1SO2 666 5.46075
89 3W54 RNB 5.46075
90 1JU4 BEZ 5.46075
91 2YLD CMO 5.51181
92 5XH2 NPO 5.72519
93 3IVM ZPR 5.80205
94 6BR8 6OU 5.95238
95 6A56 LAT 6.09756
96 1LNX URI 6.17284
97 2D0O ADP 6.4
98 5LX9 OLB 6.48464
99 3IA4 MTX 6.79012
100 2D81 RB3 6.82594
101 1UWC FER 6.89655
102 4V1F BQ1 6.97674
103 6BJO DUY 7.2
104 6GMN F4E 7.2165
105 2BCG GER 7.28155
106 2C1P FNZ 7.33945
107 1WHT BZS 7.42188
108 4A34 FUL 7.48299
109 3W5N RAM 7.50853
110 4QDC ASD 7.50853
111 4MYD 164 7.53968
112 3KN5 ANP 7.84983
113 4F4S EFO 7.89474
114 4QS9 BGC 8.19113
115 1NF8 BOG 8.21256
116 1GXS DKA 8.51852
117 4EIL FOL 8.53242
118 5JIB OIA 8.87372
119 5AIP 4HP 8.90411
120 1HBK MYR 8.98876
121 3HSS MLA 9.21502
122 2G2Y MLI 9.21502
123 3VPB GLU 9.21986
124 3OF1 CMP 9.34959
125 1T0S BML 9.55631
126 3RMK BML 9.55631
127 6CS9 PIO 9.7561
128 3ETG GWD 9.89761
129 2WCV FUC 10
130 1Y75 NAG 10.1695
131 3KCG NTP 10.2128
132 2BUC 008 10.2389
133 6GI2 8SW 10.2837
134 5YAS FAC 10.5058
135 4CFS HQD 10.8014
136 3EQ9 X97 10.9215
137 1EB9 HBA 11.0687
138 5DXE EST 11.4943
139 5WGD EST 11.4943
140 3FAL REA 11.5702
141 4IA6 EIC 11.6041
142 4LSJ LSJ 11.6279
143 5HYR EST 11.6279
144 2QA8 GEN 11.6279
145 1M2Z BOG 11.6732
146 4TUZ 36J 11.7647
147 4MGA 27L 11.7647
148 4TV1 36M 11.9522
149 5TVI MYR 11.9565
150 2YJD YJD 12.0833
151 3CBC DBS 12.1212
152 1DTL BEP 12.4224
153 5EEH P9P 12.628
154 4FBL SPD 13.1673
155 2BES RES 13.9535
156 2HU5 GLY PHE 13.9932
157 4UCC ZKW 14.1631
158 4OGQ 7PH 14.4186
159 2BKL ZAH 14.6758
160 5EPL 5R0 PHE ALA LEU ELY 5R5 15
161 4RJD TFP 15.1515
162 5LWY OLB 15.9664
163 3QM1 ZYC 16.6038
164 2WKW W22 17.0648
165 6IKG MET ALA ALA 17.7474
166 2DHC DCE 18.43
167 3BF8 MLA 18.8235
168 2Y69 CHD 19.0476
169 4O08 PO6 19.7952
170 4URX FK1 21.1604
171 6BVK EAV 21.1604
172 6BVM EBV 21.1604
173 6BVI EC4 21.1604
174 6BVL EBY 21.1604
175 4G9E C4L 22.2222
176 5ZUN 9JX 22.8669
177 4CIB 7UZ 23.2082
178 4AZ3 S35 23.2082
179 4F5Z BEZ 23.5495
180 4ZXF 4S7 23.8908
181 2WTN FER 23.9044
182 1XF1 CIT 24.5734
183 5Z84 CHD 25.5319
184 5W97 CHD 25.5319
185 5ZCO CHD 25.5319
186 5ZCO PGV 25.5319
187 1G42 CP2 31.7406
188 4UHF BUA 32.4232
189 1A8U BEZ 33.935
190 2RHW C0E 40.9894
191 4LXH C1E 41.1552
192 2WUF KEM 43.9863
193 1IUP ALQ 44.6809
194 1A8S PPI 44.6886
195 2OCI TYC 46.8504
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