psnGPCR

Code	NEC
Name	N-Ethyl-5'-Carboxamido Adenosine
Synonyms	N-Ethyl-5'-Carboxamido Adenosine
Identifier	(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide
Formula	C12 H16 N6 O4
Molecular Weight	308.293
SMILES	CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
PubChem	448222
Formal Charge	0
Total Atoms	38
Total Chiral Atoms	4
Total Bonds	40
Total Aromatic Bonds	10
Networks	4

This ligand is also present in the following 4 networks:

Show

PDB

Class

SubFamily

Type

SubType

Species

Orthosteric Ligand

Other Ligand(s)

Protein Partners

Resolution

Date

DOI

2YDV

Nucleotide

Adenosine

A2A

Homo sapiens

NECA

2.6

2011-05-18

10.1038/nature10136

A 2D representation of the interactions of NEC in 2YDV
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:E13	R:R:Y9	12.35	1	Yes	Yes	6	5	2	2
R:R:I274	R:R:Y9	6.04	1	No	Yes	4	5	1	2
R:R:E13	R:R:I60	4.1	1	Yes	Yes	6	6	2	2
R:R:E13	R:R:H278	13.54	1	Yes	Yes	6	6	2	1
R:R:H278	R:R:I60	7.95	1	Yes	Yes	6	6	1	2
L:L:?1	R:R:V84	5.14	1	Yes	No	0	6	0	1
R:R:F168	R:R:L85	6.09	1	Yes	No	4	4	1	1
R:R:L85	R:R:N181	5.49	1	No	Yes	4	5	1	1
L:L:?1	R:R:L85	7.65	1	Yes	No	0	4	0	1
R:R:T88	R:R:W246	4.85	1	No	Yes	6	8	1	1
L:L:?1	R:R:T88	9.16	1	Yes	No	0	6	0	1
R:R:F242	R:R:I92	10.05	1	Yes	No	9	7	2	2
R:R:I92	R:R:W246	9.4	1	No	Yes	7	8	2	1
R:R:F168	R:R:V172	13.11	1	Yes	No	4	3	1	2
R:R:F168	R:R:M177	3.73	1	Yes	Yes	4	6	1	2
L:L:?1	R:R:F168	40.37	1	Yes	Yes	0	4	0	1
R:R:E169	R:R:H264	8.62	0	No	No	3	2	1	2
L:L:?1	R:R:E169	6.41	1	Yes	No	0	3	0	1
R:R:M174	R:R:N253	8.41	0	No	No	4	5	2	1
R:R:M177	R:R:Y176	3.59	1	Yes	Yes	6	6	2	2
R:R:N181	R:R:Y176	10.47	1	Yes	Yes	5	6	1	2
R:R:M177	R:R:N181	8.41	1	Yes	Yes	6	5	2	1
R:R:M177	R:R:N253	4.21	1	Yes	No	6	5	2	1
R:R:C185	R:R:N181	7.87	0	No	Yes	5	5	2	1
L:L:?1	R:R:N181	6.64	1	Yes	Yes	0	5	0	1
R:R:F182	R:R:V186	5.24	1	No	No	5	7	2	2
R:R:F182	R:R:H250	7.92	1	No	No	5	6	2	1
R:R:H250	R:R:V186	6.92	1	No	No	6	7	1	2
R:R:F242	R:R:W246	11.02	1	Yes	Yes	9	8	2	1
R:R:F242	R:R:N280	7.25	1	Yes	Yes	9	9	2	2
R:R:S277	R:R:W246	8.65	1	No	Yes	7	8	1	1
R:R:N280	R:R:W246	11.3	1	Yes	Yes	9	8	2	1
L:L:?1	R:R:W246	9.44	1	Yes	Yes	0	8	0	1
R:R:A273	R:R:L249	4.73	0	No	No	6	5	2	1
L:L:?1	R:R:L249	15.29	1	Yes	No	0	5	0	1
L:L:?1	R:R:H250	5.33	1	Yes	No	0	6	0	1
L:L:?1	R:R:N253	9.48	1	Yes	No	0	5	0	1
R:R:H278	R:R:I274	3.98	1	Yes	No	6	4	1	1
L:L:?1	R:R:I274	5.91	1	Yes	No	0	4	0	1
R:R:H278	R:R:S277	6.97	1	Yes	No	6	7	1	1
L:L:?1	R:R:S277	4.15	1	Yes	No	0	7	0	1
L:L:?1	R:R:H278	7.1	1	Yes	Yes	0	6	0	1
R:R:A63	R:R:H278	2.93	0	No	Yes	5	6	2	1
R:R:A81	R:R:F168	2.77	0	No	Yes	5	4	2	1

Statistics	Value
Average Number Of Links	13.00
Average Number Of Links With An Hub	4.00
Average Interaction Strength	10.16
Average Nodes In Shell	31.00
Average Hubs In Shell	12.00
Average Links In Shell	44.00
Average Links Mediated by Hubs In Shell	38.00

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

5G53

Nucleotide

Adenosine

A2A

Homo sapiens

NECA

3.4

2016-08-03

10.1038/nature18966

A 2D representation of the interactions of NEC in 5G53
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:E13	R:R:Y9	13.47	1	Yes	Yes	6	5	2	2
R:R:I274	R:R:Y9	4.84	1	No	Yes	4	5	1	2
R:R:E13	R:R:I60	6.83	1	Yes	Yes	6	6	2	2
R:R:E13	R:R:H278	12.31	1	Yes	Yes	6	6	2	1
R:R:H278	R:R:I60	11.93	1	Yes	Yes	6	6	1	2
R:R:F168	R:R:I66	3.77	1	Yes	No	4	4	1	2
L:L:?2	R:R:V84	5.14	1	Yes	No	0	6	0	1
R:R:F168	R:R:L85	4.87	1	Yes	Yes	4	4	1	1
R:R:L85	R:R:Y176	3.52	1	Yes	Yes	4	6	1	2
R:R:L85	R:R:M177	4.24	1	Yes	Yes	4	6	1	2
L:L:?2	R:R:L85	5.73	1	Yes	Yes	0	4	0	1
R:R:T88	R:R:W246	3.64	1	No	Yes	6	8	1	1
L:L:?2	R:R:T88	10.18	1	Yes	No	0	6	0	1
R:R:N181	R:R:Q89	5.28	1	Yes	Yes	5	5	1	2
R:R:C185	R:R:Q89	7.63	1	Yes	Yes	5	5	2	2
R:R:F242	R:R:I92	8.79	1	Yes	No	9	7	2	2
R:R:I92	R:R:W246	16.44	1	No	Yes	7	8	2	1
R:R:F168	R:R:V172	13.11	1	Yes	No	4	3	1	2
R:R:F168	R:R:M177	4.98	1	Yes	Yes	4	6	1	2
L:L:?2	R:R:F168	34.48	1	Yes	Yes	0	4	0	1
R:R:E169	R:R:M174	4.06	1	Yes	Yes	3	4	1	2
R:R:E169	R:R:T256	4.23	1	Yes	No	3	4	1	2
R:R:E169	R:R:H264	13.54	1	Yes	Yes	3	2	1	2
R:R:E169	R:R:M270	4.06	1	Yes	No	3	4	1	2
L:L:?2	R:R:E169	5.49	1	Yes	Yes	0	3	0	1
R:R:M174	R:R:N253	8.41	1	Yes	No	4	5	2	1
R:R:M174	R:R:T256	4.52	1	Yes	No	4	4	2	2
R:R:M177	R:R:Y176	3.59	1	Yes	Yes	6	6	2	2
R:R:N181	R:R:Y176	10.47	1	Yes	Yes	5	6	1	2
R:R:M177	R:R:N181	8.41	1	Yes	Yes	6	5	2	1
R:R:C185	R:R:N181	6.3	1	Yes	Yes	5	5	2	1
R:R:H250	R:R:N181	3.83	1	Yes	Yes	6	5	1	1
L:L:?2	R:R:N181	4.74	1	Yes	Yes	0	5	0	1
R:R:F182	R:R:V186	6.55	1	No	No	5	7	2	2
R:R:F182	R:R:H250	12.44	1	No	Yes	5	6	2	1
R:R:H250	R:R:V186	6.92	1	Yes	No	6	7	1	2
R:R:F242	R:R:W246	9.02	1	Yes	Yes	9	8	2	1
R:R:H250	R:R:W246	3.17	1	Yes	Yes	6	8	1	1
R:R:S277	R:R:W246	6.18	1	No	Yes	7	8	1	1
R:R:N280	R:R:W246	11.3	0	No	Yes	9	8	2	1
L:L:?2	R:R:W246	11.8	1	Yes	Yes	0	8	0	1
R:R:L249	R:R:N253	4.12	1	No	No	5	5	1	1
R:R:A273	R:R:L249	3.15	0	No	No	6	5	2	1
L:L:?2	R:R:L249	15.29	1	Yes	No	0	5	0	1
L:L:?2	R:R:H250	6.21	1	Yes	Yes	0	6	0	1
L:L:?2	R:R:N253	9.48	1	Yes	No	0	5	0	1
R:R:H264	R:R:T256	9.58	1	Yes	No	2	4	2	2
R:R:H264	R:R:M270	3.94	1	Yes	No	2	4	2	2
R:R:H278	R:R:I274	3.98	1	Yes	No	6	4	1	1
L:L:?2	R:R:I274	6.9	1	Yes	No	0	4	0	1
R:R:H278	R:R:S277	6.97	1	Yes	No	6	7	1	1
L:L:?2	R:R:S277	5.18	1	Yes	No	0	7	0	1
L:L:?2	R:R:H278	9.77	1	Yes	Yes	0	6	0	1
R:R:A63	R:R:H278	2.93	0	No	Yes	5	6	2	1
R:R:A81	R:R:F168	2.77	0	No	Yes	5	4	2	1

Statistics	Value
Average Number Of Links	13.00
Average Number Of Links With An Hub	7.00
Average Interaction Strength	10.03
Average Nodes In Shell	35.00
Average Hubs In Shell	18.00
Average Links In Shell	55.00
Average Links Mediated by Hubs In Shell	52.00

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

6GDG

Nucleotide

Adenosine

A2A

Homo sapiens

NECA

Gs/Beta1/Gamma1

4.11

2018-05-16

10.7554/eLife.35946

A 2D representation of the interactions of NEC in 6GDG
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:E13	R:R:Y9	38.16	1	Yes	Yes	6	5	2	2
R:R:I274	R:R:Y9	14.51	1	Yes	Yes	4	5	1	2
R:R:H278	R:R:Y9	8.71	1	Yes	Yes	6	5	1	2
R:R:E13	R:R:I274	4.1	1	Yes	Yes	6	4	2	1
R:R:E13	R:R:H278	6.15	1	Yes	Yes	6	6	2	1
R:R:H278	R:R:I60	7.95	1	Yes	No	6	6	1	2
L:L:?1	R:R:T88	12.21	1	Yes	No	0	6	0	1
R:R:F242	R:R:I92	5.02	1	Yes	No	9	7	2	2
R:R:I92	R:R:W246	17.62	1	No	Yes	7	8	2	1
R:R:E169	R:R:F168	5.83	1	No	Yes	3	4	1	1
R:R:F168	R:R:V172	9.18	1	Yes	No	4	3	1	2
R:R:F168	R:R:M177	4.98	1	Yes	Yes	4	6	1	1
L:L:?1	R:R:F168	54.67	1	Yes	Yes	0	4	0	1
L:L:?1	R:R:E169	9.15	1	Yes	No	0	3	0	1
R:R:M174	R:R:N253	4.21	0	No	No	4	5	2	1
R:R:M177	R:R:Y176	3.59	1	Yes	Yes	6	6	1	2
R:R:N181	R:R:Y176	10.47	1	Yes	Yes	5	6	2	2
R:R:M177	R:R:N181	7.01	1	Yes	Yes	6	5	1	2
R:R:H250	R:R:M177	3.94	1	Yes	Yes	6	6	1	1
R:R:M177	R:R:N253	4.21	1	Yes	No	6	5	1	1
L:L:?1	R:R:M177	3.91	1	Yes	Yes	0	6	0	1
R:R:F182	R:R:V186	5.24	1	No	No	5	7	2	2
R:R:F182	R:R:H250	13.58	1	No	Yes	5	6	2	1
R:R:H250	R:R:V186	6.92	1	Yes	No	6	7	1	2
R:R:F242	R:R:W246	7.02	1	Yes	Yes	9	8	2	1
R:R:S277	R:R:W246	4.94	1	No	Yes	7	8	1	1
R:R:N280	R:R:W246	13.56	1	Yes	Yes	9	8	2	1
L:L:?1	R:R:W246	8.65	1	Yes	Yes	0	8	0	1
L:L:?1	R:R:L249	11.47	1	Yes	No	0	5	0	1
L:L:?1	R:R:H250	4.44	1	Yes	Yes	0	6	0	1
L:L:?1	R:R:N253	5.69	1	Yes	No	0	5	0	1
L:L:?1	R:R:M270	3.91	1	Yes	No	0	4	0	1
R:R:H278	R:R:I274	3.98	1	Yes	Yes	6	4	1	1
L:L:?1	R:R:I274	8.87	1	Yes	Yes	0	4	0	1
R:R:H278	R:R:S277	4.18	1	Yes	No	6	7	1	1
L:L:?1	R:R:S277	4.15	1	Yes	No	0	7	0	1
L:L:?1	R:R:H278	7.99	1	Yes	Yes	0	6	0	1
R:R:A265	R:R:M270	3.22	0	No	No	4	4	2	1
R:R:A273	R:R:L249	3.15	0	No	No	6	5	2	1
R:R:A63	R:R:H278	2.93	0	No	Yes	5	6	2	1
R:R:F168	R:R:I66	2.51	1	Yes	Yes	4	4	1	2

Statistics	Value
Average Number Of Links	12.00
Average Number Of Links With An Hub	6.00
Average Interaction Strength	11.26
Average Nodes In Shell	29.00
Average Hubs In Shell	14.00
Average Links In Shell	41.00
Average Links Mediated by Hubs In Shell	37.00

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

7XY7

Nucleotide

Adenosine

A2B

Homo sapiens

NECA

chim(NtGi1-Gs)/Beta1/Gamma2

3.26

2023-05-03

10.1126/sciadv.add3709

A 2D representation of the interactions of NEC in 7XY7
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:E14	R:R:H280	9.85	0	Yes	Yes	6	7	2	1
R:R:A82	R:R:F173	2.77	0	No	Yes	5	4	2	1
R:R:H280	R:R:T89	2.74	1	Yes	No	7	6	1	1
L:L:?1	R:R:T89	11.2	1	Yes	No	0	6	0	1
R:R:I93	R:R:Q90	4.12	1	Yes	Yes	7	5	2	1
R:R:F94	R:R:Q90	5.86	0	Yes	Yes	5	5	2	1
R:R:N186	R:R:Q90	5.28	1	Yes	Yes	5	5	1	1
R:R:C190	R:R:Q90	6.1	1	Yes	Yes	6	5	2	1
L:L:?1	R:R:Q90	3.68	1	Yes	Yes	0	5	0	1
R:R:F243	R:R:I93	5.02	1	Yes	Yes	9	7	2	2
R:R:I93	R:R:W247	12.92	1	Yes	Yes	7	7	2	1
R:R:E174	R:R:F173	3.5	1	No	Yes	5	4	1	1
R:R:F173	R:R:V177	6.55	1	Yes	No	4	3	1	2
R:R:F173	R:R:M182	2.49	1	Yes	Yes	4	4	1	1
L:L:?1	R:R:F173	31.96	1	Yes	Yes	0	4	0	1
L:L:?1	R:R:E174	5.49	1	Yes	No	0	5	0	1
R:R:M179	R:R:N254	8.41	0	No	No	3	5	2	1
R:R:M182	R:R:N186	4.21	1	Yes	Yes	4	5	1	1
R:R:M182	R:R:N254	2.8	1	Yes	No	4	5	1	1
L:L:?1	R:R:M182	7.81	1	Yes	Yes	0	4	0	1
R:R:C190	R:R:N186	4.72	1	Yes	Yes	6	5	2	1
L:L:?1	R:R:N186	5.69	1	Yes	Yes	0	5	0	1
R:R:F187	R:R:V191	3.93	1	Yes	No	6	7	2	2
R:R:F187	R:R:H251	16.97	1	Yes	No	6	7	2	1
R:R:H251	R:R:V191	8.3	1	No	No	7	7	1	2
R:R:F243	R:R:W247	13.03	1	Yes	Yes	9	7	2	1
R:R:S279	R:R:W247	4.94	1	No	Yes	7	7	1	1
L:L:?1	R:R:W247	4.72	1	Yes	Yes	0	7	0	1
R:R:A275	R:R:V250	3.39	0	No	No	6	5	2	1
L:L:?1	R:R:V250	3.09	1	Yes	No	0	5	0	1
L:L:?1	R:R:H251	2.66	1	Yes	No	0	7	0	1
R:R:M272	R:R:V253	4.56	1	No	No	4	4	1	2
L:L:?1	R:R:N254	5.69	1	Yes	No	0	5	0	1
R:R:I276	R:R:M272	2.92	1	No	No	5	4	1	1
L:L:?1	R:R:M272	8.79	1	Yes	No	0	4	0	1
R:R:H280	R:R:I276	3.98	1	Yes	No	7	5	1	1
L:L:?1	R:R:I276	13.8	1	Yes	No	0	5	0	1
R:R:H280	R:R:S279	4.18	1	Yes	No	7	7	1	1
L:L:?1	R:R:S279	5.18	1	Yes	No	0	7	0	1
L:L:?1	R:R:H280	10.65	1	Yes	Yes	0	7	0	1
R:R:A64	R:R:H280	1.46	0	No	Yes	6	7	2	1
R:R:E174	R:R:L172	1.33	1	No	No	5	4	1	2

Statistics	Value
Average Number Of Links	14.00
Average Number Of Links With An Hub	6.00
Average Interaction Strength	8.60
Average Nodes In Shell	29.00
Average Hubs In Shell	13.00
Average Links In Shell	42.00
Average Links Mediated by Hubs In Shell	36.00

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	13.00
Average Number Of Links With An Hub	5.75
Average Interaction Strength	10.01
Average Nodes In Shell	31.00
Average Hubs In Shell	14.25
Average Links In Shell	45.50
Average Links Mediated by Hubs In Shell	40.75

Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

Location of the nodes interacting with this ligand

(Click to enlarge 🔍)