psnGPCR

Code	GBQ
Name	Aprepitant
Synonyms	Aprépitant Aprepitant Aprepitantum
Identifier	5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
Formula	C23 H21 F7 N4 O3
Molecular Weight	534.427
SMILES	C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NC(=O)NN3)c4ccc(cc4)F
PubChem	135413536
Formal Charge	0
Total Atoms	58
Total Chiral Atoms	3
Total Bonds	61
Total Aromatic Bonds	12
Networks	3

This ligand is also present in the following 3 networks:

Show

PDB

Class

SubFamily

Type

SubType

Species

Orthosteric Ligand

Other Ligand(s)

Protein Partners

Resolution

Date

DOI

6HLO

Peptide

Tachykinin

NK1

Homo sapiens

Aprepitant

2.4

2019-01-16

10.1038/s41467-018-07939-8

A 2D representation of the interactions of GBQ in 6HLO
colored according to ConSurf Conservation Grade (See documentation):

n/a 1 2 3 4 5 6 7 8 9

(Click to enlarge 🔍)

Node1	Node2	LinkStrength	Comm	IsNode1Hub?	IsNode2Hub?	Node1Cons	Node2Cons	Node1Shell	Node2Shell
R:R:T86	R:R:Y39	4.99	0	No	Yes	7	7	2	2
R:R:M291	R:R:Y39	5.99	1	Yes	Yes	5	7	1	2
R:R:M81	R:R:N85	5.61	1	Yes	Yes	7	6	1	2
R:R:M81	R:R:P112	3.35	1	Yes	No	7	6	1	1
R:R:I116	R:R:M81	4.37	0	No	Yes	7	7	2	1
L:L:?1	R:R:M81	3.33	1	Yes	Yes	0	7	0	1
R:R:N85	R:R:N89	4.09	1	Yes	Yes	6	6	2	1
R:R:N85	R:R:P112	9.77	1	Yes	No	6	6	2	1
R:R:M295	R:R:T86	9.03	1	No	No	7	7	1	2
R:R:H108	R:R:N89	7.65	0	No	Yes	5	6	2	1
R:R:M291	R:R:N89	7.01	1	Yes	Yes	5	6	1	1
R:R:M295	R:R:N89	4.21	1	No	Yes	7	6	1	1
L:L:?1	R:R:N89	3.23	1	Yes	Yes	0	6	0	1
R:R:H108	R:R:N109	7.65	0	No	No	5	5	2	2
R:R:I182	R:R:N109	7.08	1	No	No	4	5	1	2
L:L:?1	R:R:P112	11.6	1	Yes	No	0	6	0	1
R:R:A162	R:R:I113	3.25	0	No	Yes	7	5	2	1
R:R:I113	R:R:Q165	6.86	1	Yes	Yes	5	6	1	1
R:R:I113	R:R:V200	4.61	1	Yes	Yes	5	5	1	1
L:L:?1	R:R:I113	6.72	1	Yes	Yes	0	5	0	1
R:R:I116	R:R:W261	7.05	0	No	Yes	7	8	2	1
R:R:F117	R:R:I204	3.77	0	Yes	Yes	7	6	2	1
R:R:L161	R:R:V200	4.47	0	No	Yes	5	5	2	1
R:R:I182	R:R:Q165	6.86	1	No	Yes	4	6	1	1
R:R:Q165	R:R:Y196	9.02	1	Yes	Yes	6	6	1	2
L:L:?1	R:R:Q165	25.08	1	Yes	Yes	0	6	0	1
R:R:W184	R:R:Y168	18.33	1	Yes	No	5	5	1	2
R:R:P185	R:R:Y168	12.52	1	No	No	4	5	2	2
L:L:?1	R:R:I182	10.93	1	Yes	No	0	4	0	1
R:R:P185	R:R:W184	4.05	1	No	Yes	4	5	2	1
R:R:E193	R:R:W184	25.08	1	No	Yes	4	5	1	1
R:R:W184	R:R:Y196	8.68	1	Yes	Yes	5	6	1	2
L:L:?1	R:R:W184	4.69	1	Yes	Yes	0	5	0	1
R:R:E193	R:R:K190	4.05	1	No	No	4	2	1	2
L:L:?1	R:R:E193	10.14	1	Yes	No	0	4	0	1
R:R:V200	R:R:Y196	8.83	1	Yes	Yes	5	6	1	2
R:R:H197	R:R:T201	5.48	1	Yes	No	5	6	1	1
R:R:H197	R:R:L269	3.86	1	Yes	No	5	5	1	2
R:R:H197	R:R:Y272	9.8	1	Yes	No	5	5	1	2
L:L:?1	R:R:H197	15.9	1	Yes	Yes	0	5	0	1
R:R:I204	R:R:V200	4.61	1	Yes	Yes	6	5	1	1
L:L:?1	R:R:V200	4.39	1	Yes	Yes	0	5	0	1
R:R:H265	R:R:T201	9.58	1	Yes	No	7	6	1	1
L:L:?1	R:R:T201	3.47	1	Yes	No	0	6	0	1
R:R:H265	R:R:I204	5.3	1	Yes	Yes	7	6	1	1
L:L:?1	R:R:I204	5.88	1	Yes	Yes	0	6	0	1
R:R:H265	R:R:Y205	9.8	1	Yes	Yes	7	8	1	2
R:R:F257	R:R:W261	11.02	0	No	Yes	9	8	2	1
R:R:F264	R:R:W261	10.02	1	Yes	Yes	7	8	1	1
R:R:H265	R:R:W261	3.17	1	Yes	Yes	7	8	1	1
R:R:A294	R:R:W261	7.78	1	No	Yes	7	8	2	1
R:R:S297	R:R:W261	7.41	0	No	Yes	9	8	2	1
L:L:?1	R:R:W261	8.72	1	Yes	Yes	0	8	0	1
R:R:F264	R:R:F268	8.57	1	Yes	Yes	7	6	1	1
R:R:A294	R:R:F264	4.16	1	No	Yes	7	7	2	1
L:L:?1	R:R:F264	17.21	1	Yes	Yes	0	7	0	1
L:L:?1	R:R:H265	6.06	1	Yes	Yes	0	7	0	1
R:R:F267	R:R:F268	8.57	1	No	Yes	4	6	2	1
R:R:F267	R:R:Y287	9.28	1	No	Yes	4	5	2	2
R:R:F268	R:R:Y287	4.13	1	Yes	Yes	6	5	1	2
L:L:?1	R:R:F268	11.48	1	Yes	Yes	0	6	0	1
R:R:M291	R:R:Y287	9.58	1	Yes	Yes	5	5	1	2
L:L:?1	R:R:M291	3.33	1	Yes	Yes	0	5	0	1
L:L:?1	R:R:M295	8.33	1	Yes	No	0	7	0	1
R:R:W184	R:R:Y192	1.93	1	Yes	No	5	4	1	2

Statistics	Value
Average Number Of Links	18.00
Average Number Of Links With An Hub	13.00
Average Interaction Strength	8.92
Average Nodes In Shell	41.00
Average Hubs In Shell	20.00
Average Links In Shell	65.00
Average Links Mediated by Hubs In Shell	60.00

Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)

Location of the nodes interacting with this ligand (click to enlarge 🔍)

Show

PDB

Class

SubFamily

Type

SubType

Species

Orthosteric Ligand

Other Ligand(s)

Protein Partners

Resolution

Date

DOI

6J20

Peptide

Tachykinin

NK1

Homo sapiens

Aprepitant

2.7

2019-03-06

10.1038/s41467-019-08568-5

A 2D representation of the interactions of GBQ in 6J20
colored according to ConSurf Conservation Grade (See documentation):

n/a 1 2 3 4 5 6 7 8 9

(Click to enlarge 🔍)

Node1	Node2	LinkStrength	Comm	IsNode1Hub?	IsNode2Hub?	Node1Cons	Node2Cons	Node1Shell	Node2Shell
R:R:N85	R:R:P112	11.4	0	No	No	6	6	2	1
R:R:H108	R:R:N109	15.31	1	Yes	Yes	5	5	2	1
R:R:N109	R:R:Q165	3.96	1	Yes	Yes	5	6	1	1
R:R:N109	R:R:S169	7.45	1	Yes	Yes	5	5	1	2
L:L:?1	R:R:N109	4.04	1	Yes	Yes	0	5	0	1
L:L:?1	R:R:P112	15.47	1	Yes	No	0	6	0	1
R:R:I113	R:R:Q165	6.86	1	Yes	Yes	5	6	1	1
R:R:I113	R:R:V200	4.61	1	Yes	No	5	5	1	2
L:L:?1	R:R:I113	5.88	1	Yes	Yes	0	5	0	1
R:R:I204	R:R:V116	6.14	1	Yes	No	6	7	1	1
R:R:V116	R:R:W261	7.36	1	No	Yes	7	8	1	1
L:L:?1	R:R:V116	5.26	1	Yes	No	0	7	0	1
R:R:Q165	R:R:Y196	4.51	1	Yes	Yes	6	6	1	2
L:L:?1	R:R:Q165	23.51	1	Yes	Yes	0	6	0	1
R:R:I182	R:R:S169	4.64	0	No	Yes	4	5	1	2
R:R:I182	R:R:W184	5.87	0	No	Yes	4	5	1	2
L:L:?1	R:R:I182	6.72	1	Yes	No	0	4	0	1
R:R:E193	R:R:W184	23.99	0	No	Yes	4	5	1	2
R:R:W184	R:R:Y196	8.68	7	Yes	Yes	5	6	2	2
L:L:?1	R:R:E193	5.46	1	Yes	No	0	4	0	1
R:R:V200	R:R:Y196	8.83	0	No	Yes	5	6	2	2
R:R:H197	R:R:T201	6.85	0	No	No	5	6	1	2
R:R:H197	R:R:Y272	7.62	0	No	No	5	5	1	2
L:L:?1	R:R:H197	17.41	1	Yes	No	0	5	0	1
R:R:I204	R:R:V200	4.61	1	Yes	No	6	5	1	2
R:R:H265	R:R:T201	9.58	1	Yes	No	7	6	1	2
R:R:H265	R:R:I204	5.3	1	Yes	Yes	7	6	1	1
L:L:?1	R:R:I204	5.04	1	Yes	Yes	0	6	0	1
R:R:H265	R:R:Y205	8.71	1	Yes	Yes	7	8	1	2
R:R:F257	R:R:W261	13.03	0	No	Yes	9	8	2	1
R:R:F264	R:R:W261	12.03	1	Yes	Yes	7	8	1	1
R:R:A294	R:R:W261	7.78	1	No	Yes	7	8	2	1
R:R:S297	R:R:W261	7.41	0	No	Yes	9	8	2	1
L:L:?1	R:R:W261	8.72	1	Yes	Yes	0	8	0	1
R:R:F264	R:R:F268	10.72	1	Yes	Yes	7	6	1	1
R:R:A294	R:R:F264	5.55	1	No	Yes	7	7	2	1
L:L:?1	R:R:F264	20.8	1	Yes	Yes	0	7	0	1
L:L:?1	R:R:H265	4.54	1	Yes	Yes	0	7	0	1
R:R:F267	R:R:F268	9.65	1	No	Yes	4	6	2	1
R:R:F267	R:R:Y287	9.28	1	No	Yes	4	5	2	2
R:R:F268	R:R:Y287	4.13	1	Yes	Yes	6	5	1	2
L:L:?1	R:R:F268	13.63	1	Yes	Yes	0	6	0	1
R:R:A162	R:R:I113	3.25	0	No	Yes	7	5	2	1
R:R:E193	R:R:K190	2.7	0	No	No	4	2	1	2

Statistics	Value
Average Number Of Links	13.00
Average Number Of Links With An Hub	8.00
Average Interaction Strength	10.50
Average Nodes In Shell	30.00
Average Hubs In Shell	15.00
Average Links In Shell	44.00
Average Links Mediated by Hubs In Shell	40.00

Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)

Location of the nodes interacting with this ligand (click to enlarge 🔍)

Show

PDB

Class

SubFamily

Type

SubType

Species

Orthosteric Ligand

Other Ligand(s)

Protein Partners

Resolution

Date

DOI

6J21

Peptide

Tachykinin

NK1

Homo sapiens

Aprepitant

3.2

2019-03-06

10.1038/s41467-019-08568-5

A 2D representation of the interactions of GBQ in 6J21
colored according to ConSurf Conservation Grade (See documentation):

n/a 1 2 3 4 5 6 7 8 9

(Click to enlarge 🔍)

Node1	Node2	LinkStrength	Comm	IsNode1Hub?	IsNode2Hub?	Node1Cons	Node2Cons	Node1Shell	Node2Shell
R:R:N85	R:R:P112	11.4	0	No	No	6	6	2	1
R:R:M295	R:R:T86	4.52	0	No	No	7	7	1	2
L:L:?1	R:R:P112	15.47	1	Yes	No	0	6	0	1
L:L:?1	R:R:I113	6.72	1	Yes	No	0	5	0	1
R:R:I204	R:R:V116	7.68	0	No	No	6	7	2	1
R:R:V116	R:R:W261	4.9	1	No	Yes	7	8	1	1
L:L:?1	R:R:V116	5.26	1	Yes	No	0	7	0	1
R:R:L161	R:R:V200	4.47	0	No	No	5	5	2	1
R:R:W184	R:R:Y168	22.19	1	Yes	No	5	5	1	2
R:R:I182	R:R:S169	6.19	1	No	Yes	4	5	1	2
R:R:I182	R:R:W184	4.7	1	No	Yes	4	5	1	1
L:L:?1	R:R:I182	4.2	1	Yes	No	0	4	0	1
R:R:E193	R:R:W184	23.99	1	No	Yes	4	5	1	1
R:R:W184	R:R:Y196	7.72	1	Yes	Yes	5	6	1	2
L:L:?1	R:R:W184	4.02	1	Yes	Yes	0	5	0	1
L:L:?1	R:R:E193	7.02	1	Yes	No	0	4	0	1
R:R:V200	R:R:Y196	7.57	0	No	Yes	5	6	1	2
R:R:H197	R:R:T201	4.11	0	No	No	5	6	1	2
R:R:H197	R:R:Y272	8.71	0	No	No	5	5	1	2
L:L:?1	R:R:H197	11.36	1	Yes	No	0	5	0	1
L:L:?1	R:R:V200	4.39	1	Yes	No	0	5	0	1
R:R:H265	R:R:T201	5.48	1	Yes	No	7	6	1	2
R:R:H265	R:R:Y205	8.71	1	Yes	Yes	7	8	1	2
R:R:F257	R:R:W261	11.02	0	No	Yes	9	8	2	1
R:R:F264	R:R:W261	11.02	1	Yes	Yes	7	8	1	1
R:R:H265	R:R:W261	4.23	1	Yes	Yes	7	8	1	1
R:R:A294	R:R:W261	7.78	1	No	Yes	7	8	2	1
R:R:S297	R:R:W261	7.41	0	No	Yes	9	8	2	1
L:L:?1	R:R:W261	8.72	1	Yes	Yes	0	8	0	1
R:R:F264	R:R:F268	13.93	1	Yes	Yes	7	6	1	1
R:R:A294	R:R:F264	4.16	1	No	Yes	7	7	2	1
L:L:?1	R:R:F264	20.08	1	Yes	Yes	0	7	0	1
L:L:?1	R:R:H265	4.54	1	Yes	Yes	0	7	0	1
R:R:F267	R:R:F268	7.5	1	Yes	Yes	4	6	2	1
R:R:F267	R:R:Y287	10.32	1	Yes	No	4	5	2	2
R:R:F268	R:R:Y287	5.16	1	Yes	No	6	5	1	2
L:L:?1	R:R:F268	15.78	1	Yes	Yes	0	6	0	1
L:L:?1	R:R:M295	4.16	1	Yes	No	0	7	0	1
R:R:A162	R:R:I113	3.25	0	No	No	7	5	2	1
R:R:E193	R:R:K190	2.7	1	No	No	4	2	1	2
R:R:W184	R:R:Y192	1.93	1	Yes	No	5	4	1	2

Statistics	Value
Average Number Of Links	13.00
Average Number Of Links With An Hub	5.00
Average Interaction Strength	8.59
Average Nodes In Shell	32.00
Average Hubs In Shell	10.00
Average Links In Shell	41.00
Average Links Mediated by Hubs In Shell	33.00

Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)

Location of the nodes interacting with this ligand (click to enlarge 🔍)

Statistics	Value
Average Number Of Links	14.67
Average Number Of Links With An Hub	8.67
Average Interaction Strength	9.34
Average Nodes In Shell	34.33
Average Hubs In Shell	15.00
Average Links In Shell	50.00
Average Links Mediated by Hubs In Shell	44.33

Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

Location of the nodes interacting with this ligand

(Click to enlarge 🔍)