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: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 LEU 1 1
2 ABA 0.565217 0.826087
3 DBB 0.565217 0.826087
4 2RA 0.5 0.62069
5 DSN 0.5 0.642857
6 SER 0.5 0.642857
7 ALA 0.5 0.681818
8 DAL 0.5 0.681818
9 NVA 0.481481 0.8
10 C2N 0.48 0.72
11 DCY 0.48 0.692308
12 CYS 0.48 0.692308
13 DAS 0.461538 0.642857
14 ASP 0.461538 0.642857
15 MLE 0.448276 0.84
16 DAB 0.444444 0.6
17 VAL 0.44 0.772727
18 SYM 0.4375 0.730769
19 API 0.428571 0.62069
20 HCS 0.428571 0.642857
21 ILE 0.428571 0.791667
22 AS2 0.428571 0.692308
23 ONL 0.419355 0.689655
24 NLE 0.419355 0.740741
25 CSS 0.413793 0.62069
26 MSE 0.40625 0.645161
27 MED 0.40625 0.666667
28 MET 0.40625 0.666667
29 DGL 0.4 0.642857
30 GLU 0.4 0.642857
31 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: 94
This union binding pocket(no: 1) in the query (biounit: 1xro.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3TL1 JRO 0.01411 0.43285 1.25786
2 1JT2 FER 0.003295 0.46302 1.49254
3 5A3Y VAL LYS 0.01428 0.43452 1.70648
4 5CXX FER 0.004728 0.4441 1.81818
5 2ZL4 ALA ALA ALA ALA 0.006402 0.45506 2.04082
6 3JZ0 CLY 0.01088 0.43174 2.09059
7 1AJ0 PH2 0.02316 0.4027 2.12766
8 2Q4X HMH 0.02857 0.41848 2.26244
9 2F2G HMH 0.04665 0.4049 2.26244
10 1LOX RS7 0.02234 0.40346 2.38908
11 5AOA PPI 0.0002724 0.51981 2.44755
12 4POS NAG SIA GAL 0.02713 0.40955 2.51799
13 4C1W SLT 0.02242 0.42477 2.65957
14 4JZX 476 0.01213 0.41624 2.73038
15 4ICS TRP GLY 0.02935 0.40777 2.73038
16 2AOU CQA 0.04442 0.40195 2.73973
17 3I9U DTU 0.03977 0.40865 3.04183
18 2VDY HCY 0.03319 0.41487 3.07167
19 2XN5 FUN 0.02376 0.41253 3.07167
20 2PX6 DH9 0.01846 0.40746 3.07167
21 2G50 PYR 0.03846 0.40035 3.07167
22 1GT6 OLA 0.0005394 0.48596 3.34572
23 1TV5 N8E 0.0192 0.4365 3.41297
24 1GPM CIT 0.03807 0.41055 3.41297
25 3DBK RDF 0.0121 0.40968 3.41297
26 4H6B 10X 0.04666 0.40081 3.58974
27 3IX9 MTX 0.02078 0.40182 3.68421
28 1V2A GTS 0.04637 0.40445 3.80952
29 4M6G ALA ZGL 0.04437 0.40576 4
30 5K8S CMP 0.01876 0.40393 4.05405
31 1F1V DHY 0.02187 0.41832 4.09556
32 4WGF HX2 0.04036 0.41661 4.39024
33 4MRP GSH 0.04804 0.42041 4.43686
34 1Y7I SAL 0.000322 0.52117 4.47761
35 1LBT T80 0.002252 0.43954 4.77816
36 4OB6 S2T 0.007658 0.42583 4.77816
37 2PSM BAM 0.00009411 0.50183 4.95868
38 4JUI EGR 0.003287 0.46829 5.11945
39 2Z7R STU 0.01391 0.40098 5.11945
40 1WB4 SXX 0.03034 0.416 5.46075
41 1SO2 666 0.02258 0.40324 5.46075
42 3W54 RNB 0.02654 0.40304 5.46075
43 1JU4 BEZ 0.03726 0.40242 5.46075
44 2YLD CMO 0.04401 0.40951 5.51181
45 1LNX URI 0.04437 0.40629 6.17284
46 2D0O ADP 0.028 0.4019 6.4
47 5LX9 OLB 0.02741 0.40236 6.48464
48 3IA4 MTX 0.02883 0.40462 6.79012
49 2D81 RB3 0.01936 0.41337 6.82594
50 1UWC FER 0.009137 0.42976 6.89655
51 2C1P FNZ 0.04016 0.40069 7.33945
52 1WHT BZS 0.000002844 0.6393 7.42188
53 4MYD 164 0.01939 0.4211 7.53968
54 4F4S EFO 0.0358 0.41088 7.89474
55 4QS9 BGC 0.0437 0.40233 8.19113
56 1NF8 BOG 0.04877 0.4115 8.21256
57 1GXS DKA 0.0008383 0.50153 8.51852
58 4EIL FOL 0.03008 0.40035 8.53242
59 3HSS MLA 0.0008349 0.47698 9.21502
60 2G2Y MLI 0.009339 0.44069 9.21502
61 2WCV FUC 0.02695 0.41352 10
62 1Y75 NAG 0.04823 0.40004 10.1695
63 3KCG NTP 0.04326 0.40257 10.2128
64 4CFS HQD 0.004745 0.44402 10.8014
65 3EQ9 X97 0.002096 0.4447 10.9215
66 1EB9 HBA 0.000474 0.49403 11.0687
67 3FAL REA 0.03459 0.40407 11.5702
68 4IA6 EIC 0.02985 0.41801 11.6041
69 1M2Z BOG 0.01237 0.43466 11.6732
70 4MGA 27L 0.04003 0.40549 11.7647
71 3CBC DBS 0.03474 0.4111 12.1212
72 4UCC ZKW 0.02452 0.42801 14.1631
73 2BKL ZAH 0.001733 0.4659 14.6758
74 5LWY OLB 0.02302 0.4061 15.9664
75 3QM1 ZYC 0.002297 0.45978 16.6038
76 2WKW W22 0.006535 0.43299 17.0648
77 2DHC DCE 0.03082 0.40673 18.43
78 3BF8 MLA 0.04764 0.40361 18.8235
79 4O08 PO6 0.04027 0.40661 19.7952
80 4G9E C4L 0.003772 0.44057 22.2222
81 3PE6 ZYH 0.0008315 0.44768 22.8669
82 4CIB 7UZ 0.000003795 0.63088 23.2082
83 4AZ3 S35 0.0004418 0.46318 23.2082
84 3KPE TM3 0.02717 0.43492 23.5294
85 4F5Z BEZ 0.02278 0.42158 23.5495
86 4ZXF 4S7 0.01194 0.40687 23.8908
87 2WTN FER 0.001763 0.47582 23.9044
88 4UHF BUA 0.000166 0.50543 32.4232
89 1A8U BEZ 0.00009215 0.55096 33.935
90 2RHW C0E 0.003056 0.40949 40.9894
91 4LXH C1E 0.00008227 0.51446 41.1552
92 1IUP ALQ 0.004281 0.40133 44.6809
93 1A8S PPI 0.00002823 0.57712 44.6886
94 2OCI TYC 0.001407 0.48912 46.8504
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