Binding Site Information of Target

Target General Information

Target ID

T88547

Target Info

Target Name

HUMAN opioid receptor sigma 1 (OPRS1)

Synonyms

hSigmaR1; Sigma1R; Sigma1-receptor; Sigma non-opioid intracellular receptor 1; Sigma 1-type opioid receptor; SRBP; SR31747-binding protein; SR31747 binding protein 1; SR-BP; SIG-1R; Opioid receptor, sigma 1, isoform 1; OPRS1 protein; Aging-associated gene 8 protein; AAG8

Gene Name

SIGMAR1

Biochemical Class

GPCR rhodopsin

UniProt ID

SGMR1_HUMAN

Drug Binding Sites of Target

Top

Ligand Name: Haloperidol

Ligand Info

Structure Description

Human sigma-1 receptor bound to haloperidol

PDB:6DJZ

Method

X-ray diffraction

Resolution

3.08 Å

Mutation

[1]

PDB Sequence

RWAWAALLLA

¹⁷

VAAVLTQVVW

²⁷

LWLGTQSFVF

³⁷

QREEIAQLAR

⁴⁷

QYAGLDHELA

⁵⁷

FSRLIVELRR

⁶⁷

LHPGHVLPDE

⁷⁷

ELQWVFVNAG

⁸⁷

GWMGAMCLLH

⁹⁷

ASLSEYVLLF

¹⁰⁷

GTALGSRGHS

¹¹⁷

GRYWAEISDT

¹²⁷

IISGTFHQWR

¹³⁷

EGTTKSEVFY

¹⁴⁷

PGETVVHGPG

¹⁵⁷

EATAVEWGPN

¹⁶⁷

TWMVEYGRGV

¹⁷⁷

IPSTLAFALA

¹⁸⁷

DTVFSTQDFL

¹⁹⁷

TLFYTLRSYA

²⁰⁷

RGLRLELTTY

²¹⁷

Residue

Distance (Å)

VAL84

4.653

TRP89

4.113

MET93

3.576

LEU95

4.728

TYR103

3.588

LEU105

3.719

PHE107

4.605

HIS116

4.788

SER117

3.315

TYR120

3.113

ILE124

3.917

ASP126

2.818

PHE133

3.811

Residue

Distance (Å)

GLN135

3.073

VAL152

3.474

VAL153

3.493

HIS154

3.380

THR160

3.672

VAL162

3.518

TRP164

4.039

GLU172

2.894

ILE178

4.189

THR181

3.177

LEU182

3.483

ALA185

3.933

TYR206

3.651

Ligand Name: PD-144418

Ligand Info

Structure Description

Human sigma-1 receptor bound to PD144418

PDB:5HK1

Method

X-ray diffraction

Resolution

2.51 Å

Mutation

[2]

PDB Sequence

RWAWAALLLA

¹⁷

VAAVLTQVVW

²⁷

LWLGTQSFVF

³⁷

QREEIAQLAR

⁴⁷

QYAGLDHELA

⁵⁷

FSRLIVELRR

⁶⁷

LHPGHVLPDE

⁷⁷

ELQWVFVNAG

⁸⁷

GWMGAMCLLH

⁹⁷

ASLSEYVLLF

¹⁰⁷

GTALGSRGHS

¹¹⁷

GRYWAEISDT

¹²⁷

IISGTFHQWR

¹³⁷

EGTTKSEVFY

¹⁴⁷

PGETVVHGPG

¹⁵⁷

EATAVEWGPN

¹⁶⁷

TWMVEYGRGV

¹⁷⁷

IPSTLAFALA

¹⁸⁷

DTVFSTQDFL

¹⁹⁷

TLFYTLRSYA

²⁰⁷

RGLRLELTTY

²¹⁷

Residue

Distance (Å)

VAL84

3.971

TRP89

3.866

MET93

3.828

LEU95

4.451

ALA98

4.674

TYR103

3.988

LEU105

3.531

PHE107

3.577

SER117

3.796

TYR120

3.374

ILE124

3.639

ASP126

3.067

Residue

Distance (Å)

PHE133

4.954

HIS154

3.599

TRP164

4.067

MET170

4.890

GLU172

3.014

ILE178

4.002

THR181

3.694

LEU182

3.665

ALA185

4.629

THR202

4.857

TYR206

3.398

Ligand Name: N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine

Ligand Info

Structure Description

Human sigma-1 receptor bound to NE-100

PDB:6DK0

Method

X-ray diffraction

Resolution

2.90 Å

Mutation

[1]

PDB Sequence

RWAWAALLLA

¹⁷

VAAVLTQVVW

²⁷

LWLGTQSFVF

³⁷

QREEIAQLAR

⁴⁷

QYAGLDHELA

⁵⁷

FSRLIVELRR

⁶⁷

LHPGHVLPDE

⁷⁷

ELQWVFVNAG

⁸⁷

GWMGAMCLLH

⁹⁷

ASLSEYVLLF

¹⁰⁷

GTALGSRGHS

¹¹⁷

GRYWAEISDT

¹²⁷

IISGTFHQWR

¹³⁷

EGTTKSEVFY

¹⁴⁷

PGETVVHGPG

¹⁵⁷

EATAVEWGPN

¹⁶⁷

TWMVEYGRGV

¹⁷⁷

IPSTLAFALA

¹⁸⁷

DTVFSTQDFL

¹⁹⁷

TLFYTLRSYA

²⁰⁷

RGLRLELTTY

²¹⁷

Click to Show 3D Structure of This Binding Site

set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GKY or .GKY2 or .GKY3 or :3GKY;style chemicals stick;color identity;select .A:84 or .A:89 or .A:93 or .A:95 or .A:98 or .A:103 or .A:105 or .A:107 or .A:117 or .A:120 or .A:124 or .A:126 or .A:133 or .A:154 or .A:162 or .A:164 or .A:170 or .A:172 or .A:178 or .A:181 or .A:182 or .A:185 or .A:202 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all

Residue

Distance (Å)

VAL84

3.585

TRP89

3.910

MET93

4.368

LEU95

4.012

ALA98

4.446

TYR103

3.436

LEU105

3.822

PHE107

3.685

SER117

3.675

TYR120

3.410

ILE124

3.596

ASP126

2.933

Residue

Distance (Å)

PHE133

3.447

HIS154

3.502

VAL162

4.576

TRP164

3.619

MET170

3.557

GLU172

2.955

ILE178

3.989

THR181

3.162

LEU182

4.806

ALA185

3.551

THR202

4.487

TYR206

3.542

Ligand Name: (+)-cis-Pentazocine

Ligand Info

Structure Description

Human sigma-1 receptor bound to (+)-pentazocine

PDB:6DK1

Method

X-ray diffraction

Resolution

3.12 Å

Mutation

[1]

PDB Sequence

RWAWAALLLA

¹⁷

VAAVLTQVVW

²⁷

LWLGTQSFVF

³⁷

QREEIAQLAR

⁴⁷

QYAGLDHELA

⁵⁷

FSRLIVELRR

⁶⁷

LHPGHVLPDE

⁷⁷

ELQWVFVNAG

⁸⁷

GWMGAMCLLH

⁹⁷

ASLSEYVLLF

¹⁰⁷

GTALGSRGHS

¹¹⁷

GRYWAEISDT

¹²⁷

IISGTFHQWR

¹³⁷

EGTTKSEVFY

¹⁴⁷

PGETVVHGPG

¹⁵⁷

EATAVEWGPN

¹⁶⁷

TWMVEYGRGV

¹⁷⁷

IPSTLAFALA

¹⁸⁷

DTVFSTQDFL

¹⁹⁷

TLFYTLRSYA

²⁰⁷

RGLRLELTTY

²¹⁷

Click to Show 3D Structure of This Binding Site

set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GM4 or .GM42 or .GM43 or :3GM4;style chemicals stick;color identity;select .A:84 or .A:86 or .A:89 or .A:93 or .A:103 or .A:105 or .A:107 or .A:116 or .A:117 or .A:120 or .A:124 or .A:126 or .A:133 or .A:154 or .A:162 or .A:164 or .A:172 or .A:181 or .A:184 or .A:185 or .A:186 or .A:202; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all

Residue

Distance (Å)

VAL84

3.295

ALA86

3.543

TRP89

3.834

MET93

3.980

TYR103

3.219

LEU105

3.671

PHE107

3.852

HIS116

4.861

SER117

4.301

TYR120

3.757

ILE124

4.394

Residue

Distance (Å)

ASP126

3.655

PHE133

4.639

HIS154

4.625

VAL162

4.621

TRP164

3.802

GLU172

3.029

THR181

4.310

PHE184

3.318

ALA185

3.203

LEU186

4.956

THR202

4.969

Ligand Name: N-(1-benzylpiperidin-4-yl)-4-iodobenzamide

Ligand Info

Structure Description

Human sigma-1 receptor bound to 4-IBP

PDB:5HK2

Method

X-ray diffraction

Resolution

3.20 Å

Mutation

[2]

PDB Sequence

QWAVGRRWAW

¹¹

AALLLAVAAV

²¹

LTQVVWLWLG

³¹

TQSFVFQREE

⁴¹

IAQLARQYAG

⁵¹

LDHELAFSRL

⁶¹

IVELRRLHPG

⁷¹

HVLPDEELQW

⁸¹

VFVNAGGWMG

⁹¹

AMCLLHASLS

¹⁰¹

EYVLLFGTAL

¹¹¹

GSRGHSGRYW

¹²¹

AEISDTIISG

¹³¹

TFHQWREGTT

¹⁴¹

KSEVFYPGET

¹⁵¹

VVHGPGEATA

¹⁶¹

VEWGPNTWMV

¹⁷¹

EYGRGVIPST

¹⁸¹

LAFALADTVF

¹⁹¹

STQDFLTLFY

²⁰¹

TLRSYARGLR

²¹¹

LELTTYL

Click to Show 3D Structure of This Binding Site

set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .61V or .61V2 or .61V3 or :361V;style chemicals stick;color identity;select .A:84 or .A:89 or .A:93 or .A:95 or .A:98 or .A:103 or .A:105 or .A:107 or .A:117 or .A:120 or .A:124 or .A:126 or .A:133 or .A:154 or .A:162 or .A:164 or .A:172 or .A:178 or .A:181 or .A:182 or .A:185 or .A:202 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all

Residue

Distance (Å)

VAL84

3.682

TRP89

3.933

MET93

3.451

LEU95

4.768

ALA98

4.881

TYR103

4.175

LEU105

3.820

PHE107

3.568

SER117

2.967

TYR120

3.576

ILE124

4.151

ASP126

3.108

Residue

Distance (Å)

PHE133

4.132

HIS154

3.840

VAL162

4.443

TRP164

4.110

GLU172

2.936

ILE178

3.902

THR181

3.900

LEU182

4.850

ALA185

4.234

THR202

4.404

TYR206

3.572

References

Top

REF 1

Structural basis for Sigma(1) receptor ligand recognition. Nat Struct Mol Biol. 2018 Oct;25(10):981-987.

REF 2

Crystal structure of the human Sigma1 receptor. Nature. 2016 Apr 28;532(7600):527-30.

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