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Receptor
PDB id Resolution Class Description Source Keywords
5JZI 2.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF 1406 TCR BOUND TO HLA-A2 WITH HCV 1406- ANTIGEN PEPTIDE HOMO SAPIENS HCV1406 TCR HLA-A2 HCV NS3:1406-1415 PEPTIDE DECAPEPTIDEBINDING IMMUNE SYSTEM COMPLEX PROTEIN BINDING-IMMUNE SYSTCOMPLEX
Ref.: HOW AN ALLOREACTIVE T-CELL RECEPTOR ACHIEVES PEPTID SPECIFICITY. PROC. NATL. ACAD. SCI. V. 114 E4792 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL H:1;
C:1;
Valid;
Valid;
none;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JZI 2.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF 1406 TCR BOUND TO HLA-A2 WITH HCV 1406- ANTIGEN PEPTIDE HOMO SAPIENS HCV1406 TCR HLA-A2 HCV NS3:1406-1415 PEPTIDE DECAPEPTIDEBINDING IMMUNE SYSTEM COMPLEX PROTEIN BINDING-IMMUNE SYSTCOMPLEX
Ref.: HOW AN ALLOREACTIVE T-CELL RECEPTOR ACHIEVES PEPTID SPECIFICITY. PROC. NATL. ACAD. SCI. V. 114 E4792 2017 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
70% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
2 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
3 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
4 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
5 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
6 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
8 3VXM - ARG PHE PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
9 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
10 5HHM - GLY ILE LEU GLY LEU VAL PHE THR LEU n/a n/a
11 2VLK - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
12 2VLJ - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
13 1OGA - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
14 2VLR - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
15 5ISZ Kd = 27 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
16 3QFJ - LEU LEU PHE GLY PHE PRO VAL TYR VAL n/a n/a
17 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
18 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
19 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
20 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
21 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
22 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
23 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
24 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
25 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
26 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
27 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
50% Homology Family (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 families.
1 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
2 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
3 2F53 - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
4 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
5 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
6 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
8 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
9 3VXM - ARG PHE PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
10 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
11 5HHM - GLY ILE LEU GLY LEU VAL PHE THR LEU n/a n/a
12 2VLK - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
13 2VLJ - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
14 1OGA - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
15 2VLR - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
16 5ISZ Kd = 27 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
17 3QFJ - LEU LEU PHE GLY PHE PRO VAL TYR VAL n/a n/a
18 5IVX Kd ~ 0.54 uM ARG GLY PRO GLY ARG ALA PHE VAL THR ILE n/a n/a
19 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
20 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
21 6BJ8 - VAL PRO LEU THR GLU ASP ALA GLU LEU n/a n/a
22 6BJ3 Kd = 17 uM ILE PRO LEU THR GLU GLU ALA GLU LEU n/a n/a
23 5JHD Kd = 37 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
24 4NQD - 2LJ C12 H20 N4 O6 CC/C=N/C1=....
25 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
26 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
27 2JCC - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
28 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
29 1LP9 - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
30 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
31 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
32 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
33 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
34 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
35 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
36 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
37 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
38 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
39 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
40 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
41 1MWA - GLU GLN TYR LYS PHE TYR SER VAL n/a n/a
42 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
43 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JZI; Ligand: LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL; Similar sites found with APoc: 65
This union binding pocket(no: 1) in the query (biounit: 5jzi.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 5ET3 60C None
2 4WG0 CHD None
3 6BU0 IHP 4
4 3LGS ADE 4.11985
5 3E70 GDP 4.36364
6 3RV5 DXC 4.49438
7 3QPB URA 5
8 3QRC SCR 5.09554
9 4RW3 PLM 5.81818
10 1A78 TDG 6
11 5NM7 GLY 6
12 5V3Y 5V8 6.54545
13 1V2F HCI 6.90909
14 1UUY PPI 7
15 2GWH PCI 7.109
16 1ZOY UQ1 7.14286
17 3O01 DXC 7.58294
18 3H55 GLA 8
19 4UCC ZKW 8.05687
20 6FBA D48 9
21 4E70 N7I 9
22 4F06 PHB 9.00474
23 4WGF HX2 9.26829
24 4G86 BNT 9.45455
25 2OWZ CIT 9.45455
26 6EK3 OUL 9.47867
27 3KO0 TFP 9.90099
28 2BHW NEX 10.4265
29 1JGS SAL 10.8696
30 2VWA PTY 10.8911
31 4MGA 27L 11
32 1SLT NDG GAL 11
33 3CHT 4NB 11
34 2C3Q GTX 11
35 3HLX PQQ 11.6279
36 3WUD GLC GAL 11.7647
37 6B9R 2HE 12
38 3KP6 SAL 12.5828
39 5X13 HC4 13
40 3V1V GST 13
41 2Q4X HMH 13.1222
42 5YSI NCA 14
43 1RJW ETF 14.2857
44 2P69 PLP 15
45 3RMK BML 15
46 1T0S BML 15
47 4F4S EFO 15.7895
48 3KYQ DPV 16.5829
49 4P7U 1PS 16.9643
50 5N26 CPT 18.6813
51 5W97 CHD 21.7391
52 5ZCO PEK 21.7391
53 5Z84 PEK 21.7391
54 2QCX PF1 22
55 1TO9 HMH 22
56 4OGQ 7PH 23.5294
57 2ZBL BMA 24
58 2YN4 39J 24
59 5LX9 OLB 24.1706
60 3WBG 2AN 28
61 5XNA SHV 28.2609
62 6GMN F4E 31.9588
63 5VRH OLB 32
64 5OCA 9QZ 44.7005
65 5LWY OLB 47.6636
Pocket No.: 2; Query (leader) PDB : 5JZI; Ligand: LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 5jzi.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 4UMJ BFQ 4.4898
2 4JZB P2H 5
3 2W47 UNF 5.55556
4 4FK7 P34 6
5 5D3X 4IP 7.18563
6 3UB7 ACM 7.73481
7 3W54 RNB 8
8 4Y9T PA1 8.53081
9 2R5V HHH 9
10 4WX0 HXD 9
11 1FP1 HCC 10
12 4IN9 SER TRP PHE PRO 11
13 5UGW GSH 11
14 4MGD 27N 11
15 4MG8 27J 11
16 4TUZ 36J 11
17 4YJK URA 11.8483
18 2BP1 FLC 12
19 1H4H XYP XYS XYP 13.3971
20 6DIO CIT 14.218
21 3OYW TDG 14.9254
22 1XZ3 ICF 15
23 6FS8 E4Z 16.5854
24 1A05 IPM 16.5877
25 1RV1 IMZ 17.6471
26 5ZCO CHD 21.7391
27 2QLX RM4 22.2222
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