BMRB: 34474

Solution structure of PD-i3 peptide inhibitor of the human PD-1 extracellular domain

Authors

Guardiola, S., Varese, M., Garcia, J., Giralt, E.

Assembly

TRP-DTR-VAL-DPR-GLU-ALA-DLY-ASP

Entity

1. TRP-DTR-VAL-DPR-GLU-ALA-DLY-ASP (polymer, Thiol state: not present), 10 monomers, 1344.516 Da Detail

LXXRYXDTMY

Formula weight

1344.516 Da

Source organism

synthetic construct

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 69, ¹³C: 33 assignments Detail

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ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	LEU	H	H	8.02	0.00	1
2	1	1	LEU	HA	H	4.26	0.00	1
3	1	1	LEU	HB2	H	1.57	0.00
4	1	1	LEU	HG	H	1.42	0.00	1
5	1	1	LEU	HD11	H	0.89	0.00
6	1	1	LEU	HD12	H	0.89	0.00
7	1	1	LEU	HD13	H	0.89	0.00
8	1	1	LEU	HD21	H	0.88	0.00
9	1	1	LEU	HD22	H	0.88	0.00
10	1	1	LEU	HD23	H	0.88	0.00
11	1	1	LEU	CA	C	55.62	0.00	1
12	1	1	LEU	CB	C	41.83	0.00	1
13	1	1	LEU	CG	C	26.78	0.00	1
14	1	1	LEU	CD1	C	24.65	0.00
15	1	1	LEU	CD2	C	23.71	0.00
16	1	2	DGL	H	H	8.78	0.00	1
17	1	2	DGL	CA	C	56.91	0.00	1
18	1	2	DGL	CB	C	36.18	0.00	1
19	1	2	DGL	CG	C	29.96	0.00	1
20	1	2	DGL	HA	H	4.25	0.00	1
21	1	2	DGL	HB2	H	2.30	0.00
22	1	2	DGL	HB3	H	2.23	0.00
23	1	2	DGL	HG2	H	2.15	0.00
24	1	2	DGL	HG3	H	1.92	0.00
25	1	3	DAR	H	H	8.16	0.00	1
26	1	3	DAR	CA	C	56.90	0.00	1
27	1	3	DAR	CB	C	30.69	0.00	1
28	1	3	DAR	CD	C	43.31	0.00	1
29	1	3	DAR	CG	C	27.30	0.00	1
30	1	3	DAR	HA	H	4.26	0.00	1
31	1	3	DAR	HB2	H	1.90	0.00
32	1	3	DAR	HB3	H	1.86	0.00
33	1	3	DAR	HD2	H	3.17	0.00
34	1	3	DAR	HG2	H	1.66	0.00
35	1	3	DAR	HG3	H	1.56	0.00
36	1	4	ARG	H	H	7.86	0.00	1
37	1	4	ARG	HA	H	4.38	0.00	1
38	1	4	ARG	HB2	H	1.73	0.00
39	1	4	ARG	HB3	H	1.70	0.00
40	1	4	ARG	HG2	H	1.53	0.00
41	1	4	ARG	HG3	H	1.46	0.00
42	1	4	ARG	HD2	H	3.11	0.00
43	1	4	ARG	CA	C	55.73	0.00	1
44	1	4	ARG	CB	C	31.46	0.00	1
45	1	4	ARG	CG	C	27.11	0.00	1
46	1	4	ARG	CD	C	43.27	0.00	1
47	1	5	TYR	H	H	8.60	0.00	1
48	1	5	TYR	HA	H	4.63	0.00	1
49	1	5	TYR	HB2	H	2.95	0.00
50	1	5	TYR	HB3	H	2.90	0.00
51	1	5	TYR	HD1	H	7.12	0.00
52	1	5	TYR	HD2	H	7.12	0.00
53	1	5	TYR	HE1	H	6.81	0.00
54	1	5	TYR	HE2	H	6.81	0.00
55	1	5	TYR	CA	C	56.42	0.00	1
56	1	5	TYR	CB	C	38.69	0.00	1
57	1	6	DPR	CA	C	63.38	0.00	1
58	1	6	DPR	CB	C	31.94	0.00	1
59	1	6	DPR	CD	C	50.04	0.00	1
60	1	6	DPR	CG	C	26.20	0.00	1
61	1	6	DPR	HA	H	4.36	0.00	1
62	1	6	DPR	HB2	H	1.92	0.00
63	1	6	DPR	HD2	H	3.43	0.00
64	1	6	DPR	HD3	H	2.81	0.00
65	1	6	DPR	HG2	H	1.72	0.00
66	1	6	DPR	HG3	H	1.65	0.00
67	1	7	ASP	H	H	8.00	0.00	1
68	1	7	ASP	HA	H	4.40	0.00	1
69	1	7	ASP	HB2	H	2.95	0.00
70	1	7	ASP	HB3	H	2.74	0.00
71	1	7	ASP	CA	C	55.25	0.00	1
72	1	7	ASP	CB	C	40.77	0.00	1
73	1	8	THR	H	H	8.39	0.00	1
74	1	8	THR	HA	H	4.23	0.00	1
75	1	8	THR	HB	H	4.22	0.00	1
76	1	8	THR	HG21	H	1.19	0.00	1
77	1	8	THR	HG22	H	1.19	0.00	1
78	1	8	THR	HG23	H	1.19	0.00	1
79	1	8	THR	CA	C	62.35	0.00	1
80	1	8	THR	CB	C	69.64	0.00	1
81	1	8	THR	CG2	C	21.66	0.00	1
82	1	9	MET	H	H	8.56	0.00	1
83	1	9	MET	HA	H	4.42	0.00	1
84	1	9	MET	HB2	H	1.99	0.00
85	1	9	MET	HG2	H	2.49	0.00
86	1	9	MET	HE1	H	2.04	0.00	1
87	1	9	MET	HE2	H	2.04	0.00	1
88	1	9	MET	HE3	H	2.04	0.00	1
89	1	9	MET	CA	C	55.95	0.00	1
90	1	9	MET	CB	C	32.16	0.00	1
91	1	9	MET	CG	C	32.03	0.00	1
92	1	9	MET	CE	C	16.69	0.00	1
93	1	10	TYR	H	H	8.22	0.00	1
94	1	10	TYR	HA	H	4.55	0.00	1
95	1	10	TYR	HB2	H	3.04	0.00
96	1	10	TYR	HB3	H	2.97	0.00
97	1	10	TYR	HD1	H	7.06	0.00
98	1	10	TYR	HD2	H	7.06	0.00
99	1	10	TYR	HE1	H	6.80	0.00
100	1	10	TYR	HE2	H	6.80	0.00
101	1	10	TYR	CA	C	58.17	0.00	1
102	1	10	TYR	CB	C	38.25	0.00	1

Protein Blocks Logo

Calculated from 10 models in PDB: 6TVJ, Strand ID: A Detail

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Release date

2020-01-16

Citation

Target-templated de novo design of macrocyclic d-/l-peptides: discovery of drug-like inhibitors of PD-1
Guardiola, S., Varese, M., Roig, X., Sanchez-Navarro, M., Garcia, J., Giralt, E.
Chem. Sci. (2021), 12, 5164-5170, PubMed 34163753 , DOI 10.1039/d1sc01031j , Abstract

Experiments performed 3 experiments Detail

Chemical shift validation 3 contents Detail