psnGPCR

Code	JDC
Name	(3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Synonyms
Identifier	(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-yl]-3-methyl-butan-2-yl]-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Formula	C28 H39 N3 O3
Molecular Weight	465.628
SMILES	C[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](C(C)C)NC(=O)[C@H]3Cc4ccc(cc4CN3)O
PubChem	9956146
Formal Charge	0
Total Atoms	73
Total Chiral Atoms	4
Total Bonds	76
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

4DJH

Peptide

Opioid

KOP

Homo sapiens

JDTic

2.9

2012-03-21

10.1038/nature10939

A 2D representation of the interactions of JDC in 4DJH
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:I137	R:R:T111	4.56	0	No	Yes	5	7	2	1
R:R:T111	R:R:Y320	4.99	1	Yes	Yes	7	6	1	1
L:L:?1	R:R:T111	5.74	1	Yes	Yes	0	7	0	1
R:R:M112	R:R:Y320	17.96	1	Yes	Yes	7	6	2	1
R:R:I316	R:R:Q115	5.49	1	Yes	No	5	7	1	1
R:R:Q115	R:R:Y320	5.64	1	No	Yes	7	6	1	1
L:L:?1	R:R:Q115	9.5	1	Yes	No	0	7	0	1
R:R:C131	R:R:W124	5.22	1	No	Yes	9	8	2	2
R:R:V134	R:R:W124	7.36	0	No	Yes	6	8	1	2
R:R:C210	R:R:W124	23.51	1	No	Yes	9	8	1	2
R:R:C131	R:R:C210	7.28	1	No	No	9	9	2	1
L:L:?1	R:R:V134	3.87	1	Yes	No	0	6	0	1
L:L:?1	R:R:D138	33.47	1	Yes	No	0	6	0	1
R:R:V189	R:R:Y139	5.05	0	Yes	No	5	5	2	1
L:L:?1	R:R:Y139	6.09	1	Yes	No	0	5	0	1
R:R:N141	R:R:W287	4.52	0	No	Yes	8	8	2	1
R:R:M142	R:R:W287	6.98	1	No	Yes	7	8	1	1
R:R:H291	R:R:M142	5.25	1	No	No	8	7	2	1
L:L:?1	R:R:M142	11.01	1	Yes	No	0	7	0	1
L:L:?1	R:R:C210	4.12	1	Yes	No	0	9	0	1
R:R:I294	R:R:K227	7.27	0	No	Yes	5	4	1	2
L:L:?1	R:R:V230	8.7	1	Yes	No	0	5	0	1
R:R:F283	R:R:W287	22.05	1	Yes	Yes	9	8	2	1
R:R:F283	R:R:N322	7.25	1	Yes	Yes	9	9	2	2
R:R:I290	R:R:W287	4.7	0	No	Yes	6	8	2	1
R:R:H291	R:R:W287	4.23	1	No	Yes	8	8	2	1
R:R:G319	R:R:W287	4.22	0	No	Yes	7	8	2	1
R:R:N322	R:R:W287	6.78	1	Yes	Yes	9	8	2	1
L:L:?1	R:R:W287	5.91	1	Yes	Yes	0	8	0	1
R:R:I290	R:R:I294	4.42	0	No	No	6	5	2	1
R:R:I290	R:R:I316	4.42	0	No	Yes	6	5	2	1
L:L:?1	R:R:I294	10.19	1	Yes	No	0	5	0	1
R:R:I316	R:R:Y312	13.3	1	Yes	No	5	4	1	2
L:L:?1	R:R:I316	4.63	1	Yes	Yes	0	5	0	1
L:L:?1	R:R:Y320	13.7	1	Yes	Yes	0	6	0	1
L:L:?1	R:R:L135	2.7	1	Yes	No	0	4	0	1
R:R:T110	R:R:T111	1.57	0	No	Yes	4	7	2	1

Statistics	Value
Average Number Of Links	13.00
Average Number Of Links With An Hub	4.00
Average Interaction Strength	9.20
Average Nodes In Shell	28.00
Average Hubs In Shell	11.00
Average Links In Shell	37.00
Average Links Mediated by Hubs In Shell	34.00

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

4DJH_poly

Peptide

Opioid

KOP

Homo sapiens

JDTic

2.9

2012-03-21

10.1038/nature10939

A 2D representation of the interactions of JDC in 4DJH_poly
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:I137	R:R:T111	4.56	0	No	Yes	5	7	2	1
R:R:T111	R:R:Y320	4.99	1	Yes	Yes	7	6	1	1
L:L:?1	R:R:T111	5.74	1	Yes	Yes	0	7	0	1
R:R:M112	R:R:Y320	17.96	1	Yes	Yes	7	6	2	1
R:R:I316	R:R:Q115	5.49	1	Yes	No	5	7	1	1
R:R:Q115	R:R:Y320	5.64	1	No	Yes	7	6	1	1
L:L:?1	R:R:Q115	9.5	1	Yes	No	0	7	0	1
R:R:C131	R:R:W124	5.22	1	No	Yes	9	8	2	2
R:R:V134	R:R:W124	7.36	0	No	Yes	6	8	1	2
R:R:C210	R:R:W124	23.51	1	No	Yes	9	8	1	2
R:R:C131	R:R:C210	7.28	1	No	No	9	9	2	1
L:L:?1	R:R:V134	3.87	1	Yes	No	0	6	0	1
L:L:?1	R:R:D138	33.47	1	Yes	No	0	6	0	1
R:R:V189	R:R:Y139	5.05	0	Yes	No	5	5	2	1
L:L:?1	R:R:Y139	6.09	1	Yes	No	0	5	0	1
R:R:N141	R:R:W287	4.52	0	No	Yes	8	8	2	1
R:R:M142	R:R:W287	6.98	1	No	Yes	7	8	1	1
R:R:H291	R:R:M142	5.25	1	No	No	8	7	2	1
L:L:?1	R:R:M142	11.01	1	Yes	No	0	7	0	1
L:L:?1	R:R:C210	4.12	1	Yes	No	0	9	0	1
R:R:I294	R:R:K227	7.27	0	No	Yes	5	4	1	2
L:L:?1	R:R:V230	8.7	1	Yes	No	0	5	0	1
R:R:F283	R:R:W287	22.05	1	Yes	Yes	9	8	2	1
R:R:F283	R:R:N322	7.25	1	Yes	Yes	9	9	2	2
R:R:I290	R:R:W287	4.7	0	No	Yes	6	8	2	1
R:R:H291	R:R:W287	4.23	1	No	Yes	8	8	2	1
R:R:G319	R:R:W287	4.22	0	No	Yes	7	8	2	1
R:R:N322	R:R:W287	6.78	1	Yes	Yes	9	8	2	1
L:L:?1	R:R:W287	5.91	1	Yes	Yes	0	8	0	1
R:R:I290	R:R:I294	4.42	0	No	No	6	5	2	1
R:R:I290	R:R:I316	4.42	0	No	Yes	6	5	2	1
L:L:?1	R:R:I294	10.19	1	Yes	No	0	5	0	1
R:R:I316	R:R:Y312	13.3	1	Yes	No	5	4	1	2
L:L:?1	R:R:I316	4.63	1	Yes	Yes	0	5	0	1
L:L:?1	R:R:Y320	13.7	1	Yes	Yes	0	6	0	1
L:L:?1	R:R:L135	2.7	1	Yes	No	0	4	0	1
R:R:T110	R:R:T111	1.57	0	No	Yes	4	7	2	1

Statistics	Value
Average Number Of Links	13.00
Average Number Of Links With An Hub	4.00
Average Interaction Strength	9.20
Average Nodes In Shell	28.00
Average Hubs In Shell	11.00
Average Links In Shell	37.00
Average Links Mediated by Hubs In Shell	34.00

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

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

A 2D representation of the interactions of JDC in 4DJH_poly
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
S:S:I137	S:S:T111	4.56	0	No	Yes	5	7	2	1
S:S:T111	S:S:Y320	4.99	2	Yes	No	7	6	1	1
M:M:?1	S:S:T111	6.7	2	Yes	Yes	0	7	0	1
S:S:M112	S:S:Y320	17.96	0	Yes	No	7	6	2	1
S:S:I316	S:S:Q115	5.49	0	No	No	5	7	2	1
M:M:?1	S:S:Q115	7.78	2	Yes	No	0	7	0	1
S:S:C131	S:S:W124	7.84	2	No	Yes	9	8	2	2
S:S:V134	S:S:W124	7.36	0	No	Yes	6	8	1	2
S:S:C210	S:S:W124	20.89	2	No	Yes	9	8	1	2
S:S:C131	S:S:C210	7.28	2	No	No	9	9	2	1
M:M:?1	S:S:V134	3.87	2	Yes	No	0	6	0	1
M:M:?1	S:S:D138	37	2	Yes	No	0	6	0	1
S:S:L212	S:S:Y139	5.86	0	No	No	4	5	2	1
M:M:?1	S:S:Y139	4.57	2	Yes	No	0	5	0	1
S:S:F143	S:S:M142	4.98	0	Yes	Yes	6	7	2	1
S:S:M142	S:S:W287	5.82	2	Yes	Yes	7	8	1	1
S:S:H291	S:S:M142	3.94	2	No	Yes	8	7	2	1
M:M:?1	S:S:M142	12.85	2	Yes	Yes	0	7	0	1
S:S:F143	S:S:V230	6.55	0	Yes	No	6	5	2	1
M:M:?1	S:S:C210	4.12	2	Yes	No	0	9	0	1
S:S:I294	S:S:K227	7.27	2	No	Yes	5	4	1	2
M:M:?1	S:S:V230	6.77	2	Yes	No	0	5	0	1
S:S:F283	S:S:W287	21.05	2	Yes	Yes	9	8	2	1
S:S:F283	S:S:N322	9.67	2	Yes	Yes	9	9	2	2
S:S:H291	S:S:W287	4.23	2	No	Yes	8	8	2	1
S:S:N322	S:S:W287	4.52	2	Yes	Yes	9	8	2	1
M:M:?1	S:S:W287	5.17	2	Yes	Yes	0	8	0	1
S:S:I290	S:S:I294	4.42	2	No	No	6	5	1	1
M:M:?1	S:S:I290	4.63	2	Yes	No	0	6	0	1
M:M:?1	S:S:I294	9.26	2	Yes	No	0	5	0	1
M:M:?1	S:S:Y320	15.98	2	Yes	No	0	6	0	1
M:M:?1	S:S:L135	3.59	2	Yes	No	0	4	0	1
S:S:G319	S:S:W287	2.81	0	No	Yes	7	8	2	1
S:S:T110	S:S:T111	1.57	0	No	Yes	4	7	2	1

Statistics	Value
Average Number Of Links	13.00
Average Number Of Links With An Hub	3.00
Average Interaction Strength	9.41
Average Nodes In Shell	27.00
Average Hubs In Shell	10.00
Average Links In Shell	34.00
Average Links Mediated by Hubs In Shell	30.00

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

6VI4

Peptide

Opioid

KOP

Homo sapiens

JDTic

3.3

2020-03-18

10.1038/s41467-020-14889-7

A 2D representation of the interactions of JDC in 6VI4
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:T111	R:R:Y320	6.24	2	Yes	No	7	6	1	1
L:L:?1	R:R:T111	5.74	2	Yes	Yes	0	7	0	1
R:R:M112	R:R:Y320	10.78	0	Yes	No	7	6	2	1
R:R:I316	R:R:Q115	4.12	0	Yes	No	5	7	1	2
R:R:F126	R:R:W124	12.03	0	Yes	Yes	7	8	2	1
R:R:C131	R:R:W124	5.22	2	No	Yes	9	8	2	1
R:R:C210	R:R:W124	19.59	2	No	Yes	9	8	1	1
L:L:?1	R:R:W124	9.61	2	Yes	Yes	0	8	0	1
R:R:C131	R:R:C210	7.28	2	No	No	9	9	2	1
L:L:?1	R:R:D138	29.95	2	Yes	No	0	6	0	1
R:R:A193	R:R:Y139	4	0	No	No	5	5	2	1
R:R:L212	R:R:Y139	4.69	0	Yes	No	4	5	2	1
L:L:?1	R:R:Y139	6.09	2	Yes	No	0	5	0	1
R:R:F143	R:R:M142	6.22	0	Yes	Yes	6	7	2	1
R:R:M142	R:R:W287	6.98	0	Yes	No	7	8	1	2
R:R:H291	R:R:M142	5.25	0	No	Yes	8	7	2	1
L:L:?1	R:R:M142	9.18	2	Yes	Yes	0	7	0	1
L:L:?1	R:R:C210	4.12	2	Yes	No	0	9	0	1
R:R:I294	R:R:K227	5.82	0	No	Yes	5	4	1	2
L:L:?1	R:R:V230	4.83	2	Yes	No	0	5	0	1
R:R:I290	R:R:I316	4.42	0	No	Yes	6	5	2	1
L:L:?1	R:R:I294	7.41	2	Yes	No	0	5	0	1
R:R:I316	R:R:Y312	8.46	0	Yes	Yes	5	4	1	2
L:L:?1	R:R:I316	4.63	2	Yes	Yes	0	5	0	1
L:L:?1	R:R:Y320	10.65	2	Yes	No	0	6	0	1
R:R:V118	R:R:W124	3.68	0	No	Yes	5	8	2	1
R:R:T110	R:R:T111	1.57	2	No	Yes	4	7	2	1
R:R:I137	R:R:T110	1.52	2	No	No	5	4	2	2
R:R:I137	R:R:T111	1.52	2	No	Yes	5	7	2	1

Statistics	Value
Average Number Of Links	10.00
Average Number Of Links With An Hub	4.00
Average Interaction Strength	9.22
Average Nodes In Shell	26.00
Average Hubs In Shell	11.00
Average Links In Shell	29.00
Average Links Mediated by Hubs In Shell	26.00

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	12.25
Average Number Of Links With An Hub	3.75
Average Interaction Strength	9.26
Average Nodes In Shell	27.25
Average Hubs In Shell	10.75
Average Links In Shell	34.25
Average Links Mediated by Hubs In Shell	31.00

Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

Location of the nodes interacting with this ligand

(Click to enlarge 🔍)