psnGPCR

Code	TIM
Name	Timolol
Synonyms	(S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
Identifier	(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
Formula	C13 H24 N4 O3 S
Molecular Weight	316.42
SMILES	CC(C)(C)NC[C@@H](COc1c(nsn1)N2CCOCC2)O
PubChem	33624
Formal Charge	0
Total Atoms	45
Total Chiral Atoms	1
Total Bonds	46
Total Aromatic Bonds	5
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

3D4S

Amine

Adrenergic

Beta2

Homo sapiens

Timolol Maleate

2.8

2008-06-17

10.1016/j.str.2008.05.001

A 2D representation of the interactions of TIM in 3D4S
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:M82	R:R:V86	7.61	1	Yes	No	7	7	2	2
R:R:D113	R:R:M82	4.16	1	Yes	Yes	7	7	1	2
R:R:D113	R:R:V86	7.3	1	Yes	No	7	7	1	2
R:R:V86	R:R:Y316	5.05	1	No	Yes	7	6	2	1
R:R:F193	R:R:T110	6.49	1	Yes	No	4	4	1	2
R:R:D113	R:R:Y316	11.49	1	Yes	Yes	7	6	1	1
L:L:?1	R:R:D113	19.21	1	Yes	Yes	0	7	0	1
R:R:S165	R:R:V114	6.46	0	No	No	7	5	2	1
L:L:?1	R:R:V114	13.05	1	Yes	No	0	5	0	1
R:R:V117	R:R:W286	8.58	1	No	Yes	6	8	1	1
L:L:?1	R:R:V117	10.04	1	Yes	No	0	6	0	1
R:R:S161	R:R:T118	6.4	0	No	Yes	8	6	2	1
R:R:S165	R:R:T118	4.8	0	No	Yes	7	6	2	1
R:R:S207	R:R:T118	7.99	1	No	Yes	5	6	1	1
L:L:?1	R:R:T118	3.97	1	Yes	Yes	0	6	0	1
R:R:P168	R:R:Y199	4.17	0	No	Yes	5	6	2	1
R:R:F193	R:R:Y174	6.19	1	Yes	Yes	4	5	1	2
R:R:Y174	R:R:Y199	6.95	1	Yes	Yes	5	6	2	1
R:R:F193	R:R:T195	7.78	1	Yes	No	4	3	1	2
R:R:F193	R:R:Y199	4.13	1	Yes	Yes	4	6	1	1
L:L:?1	R:R:F193	7.39	1	Yes	Yes	0	4	0	1
R:R:T195	R:R:Y199	4.99	1	No	Yes	3	6	2	1
R:R:S203	R:R:Y199	12.72	1	No	Yes	5	6	1	1
L:L:?1	R:R:Y199	5.53	1	Yes	Yes	0	6	0	1
R:R:S203	R:R:S207	4.89	1	No	No	5	5	1	1
L:L:?1	R:R:S203	6.07	1	Yes	No	0	5	0	1
R:R:F290	R:R:S204	3.96	1	Yes	No	7	5	1	2
R:R:N293	R:R:S204	4.47	0	No	No	5	5	1	2
L:L:?1	R:R:S207	4.05	1	Yes	No	0	5	0	1
R:R:F208	R:R:F290	33.22	0	No	Yes	8	7	2	1
R:R:F282	R:R:W286	12.03	0	Yes	Yes	9	8	2	1
R:R:F289	R:R:W286	7.02	1	Yes	Yes	6	8	1	1
R:R:F290	R:R:W286	5.01	1	Yes	Yes	7	8	1	1
R:R:G315	R:R:W286	12.67	0	No	Yes	7	8	2	1
L:L:?1	R:R:W286	4.61	1	Yes	Yes	0	8	0	1
R:R:F289	R:R:F290	6.43	1	Yes	Yes	6	7	1	1
R:R:F289	R:R:Y308	10.32	1	Yes	No	6	5	1	2
R:R:F289	R:R:N312	14.5	1	Yes	No	6	5	1	1
L:L:?1	R:R:F289	9.03	1	Yes	Yes	0	6	0	1
L:L:?1	R:R:F290	13.14	1	Yes	Yes	0	7	0	1
R:R:N293	R:R:Y308	5.81	0	No	No	5	5	1	2
L:L:?1	R:R:N293	8.33	1	Yes	No	0	5	0	1
R:R:N312	R:R:Y316	13.96	1	No	Yes	5	6	1	1
L:L:?1	R:R:N312	13.88	1	Yes	No	0	5	0	1
R:R:W313	R:R:Y316	13.5	0	No	Yes	5	6	2	1
L:L:?1	R:R:Y316	6.32	1	Yes	Yes	0	6	0	1
R:R:V87	R:R:Y316	3.79	0	No	Yes	7	6	2	1
R:R:N196	R:R:Y199	3.49	0	No	Yes	4	6	2	1
R:R:F289	R:R:L311	2.44	1	Yes	Yes	6	5	1	2

Statistics	Value
Average Number Of Links	14.00
Average Number Of Links With An Hub	8.00
Average Interaction Strength	8.90
Average Nodes In Shell	32.00
Average Hubs In Shell	13.00
Average Links In Shell	49.00
Average Links Mediated by Hubs In Shell	45.00

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

6PS1

Amine

Adrenergic

Beta2

Homo sapiens

Timolol

3.2

2019-11-13

10.1107/S2052252519013137

A 2D representation of the interactions of TIM in 6PS1
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:D113	R:R:V86	7.3	1	No	No	7	7	1	2
R:R:V86	R:R:Y316	3.79	1	No	Yes	7	6	2	1
R:R:V87	R:R:Y316	3.79	0	No	Yes	7	6	2	1
R:R:F193	R:R:T110	3.89	0	Yes	No	4	4	1	2
R:R:D113	R:R:Y316	10.34	1	No	Yes	7	6	1	1
L:L:?1	R:R:D113	19.21	1	Yes	No	0	7	0	1
R:R:S165	R:R:V114	6.46	0	Yes	No	7	5	2	1
L:L:?1	R:R:V114	13.05	1	Yes	No	0	5	0	1
R:R:V117	R:R:W286	12.26	0	No	Yes	6	8	1	2
L:L:?1	R:R:V117	8.03	1	Yes	No	0	6	0	1
R:R:S165	R:R:T118	4.8	0	Yes	No	7	6	2	2
R:R:S207	R:R:T118	9.59	0	No	No	5	6	1	2
R:R:F193	R:R:Y174	4.13	0	Yes	Yes	4	5	1	2
R:R:F193	R:R:T195	7.78	0	Yes	No	4	3	1	2
L:L:?1	R:R:F193	9.03	1	Yes	Yes	0	4	0	1
L:L:?1	R:R:S207	4.05	1	Yes	No	0	5	0	1
R:R:F208	R:R:Y209	13.41	1	Yes	No	8	5	2	2
R:R:F208	R:R:F290	32.15	1	Yes	Yes	8	7	2	1
R:R:F290	R:R:Y209	4.13	1	Yes	No	7	5	1	2
R:R:F290	R:R:W286	5.01	1	Yes	Yes	7	8	1	2
R:R:F289	R:R:F290	7.5	1	Yes	Yes	6	7	1	1
R:R:F289	R:R:Y308	12.38	1	Yes	No	6	5	1	1
R:R:F289	R:R:N312	13.29	1	Yes	No	6	5	1	1
L:L:?1	R:R:F289	7.39	1	Yes	Yes	0	6	0	1
L:L:?1	R:R:F290	11.49	1	Yes	Yes	0	7	0	1
R:R:N293	R:R:Y308	6.98	1	No	No	5	5	1	1
L:L:?1	R:R:N293	9.26	1	Yes	No	0	5	0	1
L:L:?1	R:R:Y308	3.95	1	Yes	No	0	5	0	1
R:R:N312	R:R:Y316	11.63	1	No	Yes	5	6	1	1
L:L:?1	R:R:N312	15.74	1	Yes	No	0	5	0	1
R:R:W313	R:R:Y316	17.36	1	No	Yes	5	6	2	1
L:L:?1	R:R:Y316	4.74	1	Yes	Yes	0	6	0	1
R:R:F290	R:R:S204	2.64	1	Yes	No	7	5	1	2
R:R:F289	R:R:L311	2.44	1	Yes	Yes	6	5	1	2
R:R:S165	R:R:T164	1.6	0	Yes	No	7	5	2	2
R:R:S207	R:R:T164	1.6	0	No	No	5	5	1	2

Statistics	Value
Average Number Of Links	11.00
Average Number Of Links With An Hub	4.00
Average Interaction Strength	9.63
Average Nodes In Shell	26.00
Average Hubs In Shell	10.00
Average Links In Shell	36.00
Average Links Mediated by Hubs In Shell	32.00

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

6PS6

Amine

Adrenergic

Beta2

Homo sapiens

Timolol

2.7

2019-11-13

10.1107/S2052252519013137

A 2D representation of the interactions of TIM in 6PS6
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:D113	R:R:V86	8.76	1	No	No	7	7	1	2
R:R:V86	R:R:Y316	5.05	1	No	Yes	7	6	2	1
R:R:V87	R:R:W313	3.68	1	Yes	Yes	7	5	2	2
R:R:V87	R:R:Y316	3.79	1	Yes	Yes	7	6	2	1
R:R:F193	R:R:T110	3.89	1	Yes	No	4	4	1	2
R:R:D113	R:R:Y316	9.2	1	No	Yes	7	6	1	1
L:L:?1	R:R:D113	18.3	1	Yes	No	0	7	0	1
R:R:S165	R:R:V114	6.46	0	No	No	7	5	2	1
L:L:?1	R:R:V114	13.05	1	Yes	No	0	5	0	1
R:R:V117	R:R:W286	11.03	1	No	Yes	6	8	1	1
L:L:?1	R:R:V117	9.04	1	Yes	No	0	6	0	1
R:R:P168	R:R:Y199	4.17	0	No	Yes	5	6	2	1
R:R:F193	R:R:Y174	4.13	1	Yes	Yes	4	5	1	2
R:R:Y174	R:R:Y199	6.95	1	Yes	Yes	5	6	2	1
R:R:F193	R:R:T195	7.78	1	Yes	No	4	3	1	2
R:R:F193	R:R:Y199	4.13	1	Yes	Yes	4	6	1	1
L:L:?1	R:R:F193	9.85	1	Yes	Yes	0	4	0	1
R:R:T195	R:R:Y199	3.75	1	No	Yes	3	6	2	1
R:R:S203	R:R:Y199	15.26	0	No	Yes	5	6	2	1
L:L:?1	R:R:Y199	3.95	1	Yes	Yes	0	6	0	1
R:R:N293	R:R:S204	4.47	1	No	No	5	5	1	1
L:L:?1	R:R:S204	4.05	1	Yes	No	0	5	0	1
R:R:F208	R:R:F290	36.44	0	No	Yes	8	7	2	1
R:R:F282	R:R:W286	13.03	0	Yes	Yes	9	8	2	1
R:R:F289	R:R:W286	4.01	1	Yes	Yes	6	8	1	1
R:R:F290	R:R:W286	7.02	1	Yes	Yes	7	8	1	1
R:R:G315	R:R:W286	12.67	0	No	Yes	7	8	2	1
L:L:?1	R:R:W286	5.37	1	Yes	Yes	0	8	0	1
R:R:F289	R:R:F290	7.5	1	Yes	Yes	6	7	1	1
R:R:F289	R:R:Y308	12.38	1	Yes	No	6	5	1	2
R:R:F289	R:R:N312	13.29	1	Yes	No	6	5	1	1
L:L:?1	R:R:F289	9.03	1	Yes	Yes	0	6	0	1
L:L:?1	R:R:F290	13.96	1	Yes	Yes	0	7	0	1
R:R:N293	R:R:Y308	5.81	1	No	No	5	5	1	2
L:L:?1	R:R:N293	11.11	1	Yes	No	0	5	0	1
R:R:N312	R:R:Y316	12.79	1	No	Yes	5	6	1	1
L:L:?1	R:R:N312	15.74	1	Yes	No	0	5	0	1
R:R:W313	R:R:Y316	15.43	1	Yes	Yes	5	6	2	1
L:L:?1	R:R:Y316	4.74	1	Yes	Yes	0	6	0	1
R:R:N196	R:R:Y199	3.49	0	No	Yes	4	6	2	1

Statistics	Value
Average Number Of Links	12.00
Average Number Of Links With An Hub	6.00
Average Interaction Strength	9.85
Average Nodes In Shell	27.00
Average Hubs In Shell	11.00
Average Links In Shell	40.00
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	12.33
Average Number Of Links With An Hub	6.00
Average Interaction Strength	9.46
Average Nodes In Shell	28.33
Average Hubs In Shell	11.33
Average Links In Shell	41.67
Average Links Mediated by Hubs In Shell	37.67

Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

Location of the nodes interacting with this ligand

(Click to enlarge 🔍)