Target Binding Site Detail

Target General Information

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Target ID

T14705

Target Info

Target Name

Bacterial Beta-glucuronidase (Bact uidA)

Synonyms

GUS; Beta-D-glucuronoside glucuronosohydrolase

Target Type

Preclinical Target

Gene Name

Bact uidA

Biochemical Class

Glycosyl hydrolase

UniProt ID

BGLR_ECOLI

Ligand General Information

Top

Ligand Name

Selenomethionine

Ligand Info

Canonical SMILES

C[Se]CCC(C(=O)O)N

InChI

1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)

InChIKey

RJFAYQIBOAGBLC-UHFFFAOYSA-N

PubChem Compound ID

15103

Drug Binding Sites of Target

Top

PDB ID: 4JHZ Structure of E. coli beta-Glucuronidase bound with a novel, potent inhibitor 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide

Method

X-ray diffraction

Resolution

2.83 Å

Mutation

[1]

PDB Sequence

SHLRPVETPT

⁹

REIKKLDGLW

¹⁹

AFSLDRENCG

²⁹

IDQRWWESAL

³⁹

QESRAIAVPG

⁴⁹

SFNDQFADAD

⁵⁹

IRNYAGNVWY

⁶⁹

QREVFIPKGW

⁷⁹

AGQRIVLRFD

⁸⁹

AVTHYGKVWV

⁹⁹

NNQEVEHQGG

¹¹⁰

YTPFEADVTP

¹²⁰

YVIAGKSVRI

¹³⁰

TVCVNNELNW

¹⁴⁰

QTIPPGVITD

¹⁵¹

ENGKKKQSYF

¹⁶¹

HDFFNYAGIH

¹⁷¹

RSVLYTTPNT

¹⁸²

WVDDITVVTH

¹⁹²

VAQDCNHASV

²⁰²

DWQVVANGDV

²¹²

SVELRDADQQ

²²²

VVATGQGTSG

²³²

TLQVVNPHLW

²⁴²

QPGEGYLYEL

²⁵²

CVTAKSQTEC

²⁶²

DIYPLRVGIR

²⁷²

SVAVKGEQFL

²⁸²

INHKPFYFTG

²⁹²

FGRHEDADLR

³⁰²

GKGFDNVLVH

³¹³

DHALDWIGAN

³²⁴

SYRTSHYPYA

³³⁴

EELDWADEHG

³⁴⁵

IVVIDETAAV

³⁵⁵

GFNLSLNKPK

³⁷²

ELYSEEAVNG

³⁸²

ETQQAHLQAI

³⁹²

KELIARDKNH

⁴⁰²

PSVVWSIANE

⁴¹³

PDTRPQGARE

⁴²³

YFAPLAEATR

⁴³³

KLDPTRPITC

⁴⁴³

VNVFCDAHTD

⁴⁵⁴

TISDLFDVLC

⁴⁶⁴

LNRYYGWYVQ

⁴⁷⁴

SGDLETAEKV

⁴⁸⁴

LEKELLAWQE

⁴⁹⁴

KLHQPIIITE

⁵⁰⁴

YGVDTLAGLH

⁵¹⁴

SYTDWSEEYQ

⁵²⁶

CAWLDYHRVF

⁵³⁷

DRVSAVVGEQ

⁵⁴⁷

VWNFADFATS

⁵⁵⁷

QGILRVGGNK

⁵⁶⁷

KGIFTRDRKP

⁵⁷⁷

KSAAFLLQKR

⁵⁸⁷

WTGNFGEKPQ

⁵⁹⁸

QGG

Residue

Distance (Å)

SER-1

3.998

HIS0

1.328

LEU2

1.329

ARG3

4.404

PRO4

3.780

GLU11

4.561

ILE12

3.957

LYS13

3.636

LYS14

3.440

VAL85

3.751

LEU86

3.212

ARG87

2.816

PHE88

3.656

ASP89

3.660

GLY95

4.366

LYS96

3.335

VAL97

3.307

GLU103

3.881

VAL104

1.329

GLU106

1.329

HIS107

4.614

PRO113

3.441

PHE114

3.295

GLU115

3.716

ALA116

3.452

LEU138

3.510

ASN139

4.795

TRP140

3.649

PRO145

4.790

GLY146

1.328

VAL148

1.327

ILE149

3.928

LYS157

3.972

GLN158

3.280

SER159

2.716

TYR160

4.856

PHE161

3.789

SER173

3.625

VAL174

1.329

LEU176

1.329

TYR177

4.296

ASP185

4.079

ASP186

4.324

PHE281

3.520

TYR289

4.294

PHE290

4.084

THR291

3.804

PHE293

4.040

ARG295

3.634

GLU297

4.726

PHE306

3.985

ASP307

3.191

ASN308

2.955

VAL309

3.218

LEU310

1.329

VAL312

1.329

HIS313

3.308

ASP314

3.130

HIS315

2.812

ALA316

3.435

LEU317

1.329

ASP319

1.328

TRP320

3.361

ILE321

3.436

GLY322

3.176

ALA323

2.951

SER325

3.485

TYR326

3.566

TYR333

3.847

ALA334

2.975

GLU335

3.095

GLU336

1.329

Residue

Distance (Å)

LEU338

1.328

ASP339

3.401

TRP340

3.573

ALA341

3.166

VAL348

4.105

ILE349

3.924

ASP350

3.019

ASN369

4.084

PRO371

4.145

ALA397

3.818

ARG398

4.998

VAL405

3.551

VAL406

1.328

TRP408

1.328

SER409

4.111

GLU413

4.936

ARG439

4.203

PRO440

3.252

ILE441

4.563

THR442

3.812

ASN445

4.064

VAL446

1.330

PHE448

1.333

CYS449

2.902

ASP450

3.636

VAL462

3.696

CYS464

4.495

ASN466

3.589

ARG467

3.442

TYR468

3.675

TYR469

4.037

GLY470

4.847

TRP471

3.456

TYR472

3.872

VAL473

4.186

SER475

3.865

GLY476

3.730

LEU478

3.861

ALA481

3.691

GLU482

3.703

LEU485

4.606

GLU488

4.681

ILE501

4.054

LEU513

4.790

HIS514

4.543

SER515

1.329

TYR517

1.329

THR518

3.346

ASP519

1.328

TRP521

1.334

SER522

3.125

TYR525

3.965

CYS527

4.945

ALA528

3.113

TRP529

3.364

LEU530

3.306

ASP531

1.329

TYR533

1.329

HIS534

3.198

ARG535

3.140

VAL536

3.349

GLU546

4.965

PHE551

3.656

ARG587

3.225

TRP588

3.239

THR589

3.423

GLY590

1.327

ASN592

1.328

PHE593

3.454

GLU595

4.341

PRO597

3.370

PDB ID: 3LPF Structure of E. coli beta-Glucuronidase bound with a novel, potent inhibitor 1-((6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)-1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea

Method

X-ray diffraction

Resolution

2.26 Å

Mutation

[2]

PDB Sequence

SHLRPVETPT

⁹

REIKKLDGLW

¹⁹

AFSLDRENCG

²⁹

IDQRWWESAL

³⁹

QESRAIAVPG

⁴⁹

SFNDQFADAD

⁵⁹

IRNYAGNVWY

⁶⁹

QREVFIPKGW

⁷⁹

AGQRIVLRFD

⁸⁹

AVTHYGKVWV

⁹⁹

NNQEVEHQGG

¹¹⁰

YTPFEADVTP

¹²⁰

YVIAGKSVRI

¹³⁰

TVCVNNELNW

¹⁴⁰

QTIPPGVITD

¹⁵¹

ENGKKKQSYF

¹⁶¹

HDFFNYAGIH

¹⁷¹

RSVLYTTPNT

¹⁸²

WVDDITVVTH

¹⁹²

VAQDCNHASV

²⁰²

DWQVVANGDV

²¹²

SVELRDADQQ

²²²

VVATGQGTSG

²³²

TLQVVNPHLW

²⁴²

QPGEGYLYEL

²⁵²

CVTAKSQTEC

²⁶²

DIYPLRVGIR

²⁷²

SVAVKGEQFL

²⁸²

INHKPFYFTG

²⁹²

FGRHEDADLR

³⁰²

GKGFDNVLVH

³¹³

DHALDWIGAN

³²⁴

SYRTSHYPYA

³³⁴

EELDWADEHG

³⁴⁵

IVVIDETAAV

³⁵⁵

GFNLSLGIGF

³⁶⁵

EAGNKPKELY

³⁷⁵

SEEAVNGETQ

³⁸⁵

QAHLQAIKEL

³⁹⁵

IARDKNHPSV

⁴⁰⁵

VWSIANEPDT

⁴¹⁶

RPQGAREYFA

⁴²⁶

PLAEATRKLD

⁴³⁶

PTRPITCVNV

⁴⁴⁶

FCDAHTDTIS

⁴⁵⁷

DLFDVLCLNR

⁴⁶⁷

YYGWYVQSGD

⁴⁷⁷

LETAEKVLEK

⁴⁸⁷

ELLAWQEKLH

⁴⁹⁷

QPIIITEYGV

⁵⁰⁷

DTLAGLHSYT

⁵¹⁸

DWSEEYQCAW

⁵²⁹

LDYHRVFDRV

⁵⁴⁰

SAVVGEQVWN

⁵⁵⁰

FADFATSQGI

⁵⁶⁰

LRVGGNKKGI

⁵⁷⁰

FTRDRKPKSA

⁵⁸⁰

AFLLQKRWTG

⁵⁹⁰

NFGEKPQQGG

⁶⁰¹

Residue

Distance (Å)

SER-1

3.809

HIS0

1.327

LEU2

1.333

ARG3

4.380

PRO4

3.812

GLU11

4.170

ILE12

3.773

LYS13

3.263

LYS14

3.789

VAL85

3.668

LEU86

3.106

ARG87

2.691

PHE88

3.915

ASP89

3.097

GLY95

4.274

LYS96

3.541

VAL97

3.161

GLU103

3.841

VAL104

1.328

GLU106

1.321

HIS107

4.549

PRO113

3.844

PHE114

2.844

GLU115

2.694

ALA116

3.035

LEU138

3.730

ASN139

4.691

TRP140

3.175

PRO145

4.776

GLY146

1.320

VAL148

1.328

ILE149

3.864

LYS157

4.058

GLN158

3.452

SER159

2.901

TYR160

4.996

PHE161

2.815

SER173

4.104

VAL174

1.322

LEU176

1.324

TYR177

4.016

ASP185

4.150

ASP186

4.223

PHE281

4.372

TYR289

4.281

THR291

3.349

GLY292

4.923

PHE293

3.783

ARG295

3.478

GLU297

3.668

PHE306

3.772

ASP307

3.112

ASN308

3.268

VAL309

3.251

LEU310

1.317

VAL312

1.333

HIS313

3.234

ASP314

2.947

HIS315

3.057

ALA316

3.418

LEU317

1.323

ASP319

1.325

TRP320

3.393

ILE321

3.373

GLY322

3.110

ALA323

2.992

SER325

3.520

TYR326

3.172

TYR333

3.982

ALA334

2.647

GLU335

2.933

GLU336

1.329

Residue

Distance (Å)

LEU338

1.331

ASP339

3.553

TRP340

2.790

ALA341

3.101

VAL348

3.975

ILE349

3.798

ASP350

3.106

LEU359

4.470

ASN369

4.257

LYS370

3.993

PRO371

3.459

ALA397

3.901

ARG398

4.820

LYS400

4.940

VAL405

3.576

VAL406

1.324

TRP408

1.334

SER409

4.154

ARG439

4.105

PRO440

3.392

ILE441

3.888

THR442

3.866

ASN445

4.016

VAL446

1.318

PHE448

1.325

CYS449

2.758

ASP450

3.618

VAL462

3.283

CYS464

4.367

ASN466

3.540

ARG467

3.171

TYR468

3.161

TYR469

3.307

GLY470

4.313

TRP471

2.975

TYR472

4.819

SER475

3.534

GLY476

3.531

LEU478

4.363

ALA481

4.714

GLU482

2.969

LEU485

4.526

GLU488

4.487

ILE501

4.629

ASP508

3.561

HIS514

4.641

SER515

1.337

TYR517

1.329

THR518

3.241

ASP519

1.327

TRP521

1.313

SER522

3.332

TYR525

3.703

ALA528

2.940

TRP529

3.073

LEU530

3.324

ASP531

1.322

TYR533

1.322

HIS534

2.961

ARG535

2.869

VAL536

3.208

PHE551

3.578

LYS586

4.939

ARG587

3.085

TRP588

3.588

THR589

3.452

GLY590

1.329

ASN592

1.320

PHE593

3.469

GLY594

4.944

GLU595

4.217

PRO597

4.397

PDB ID: 5CZK Structure of E. coli beta-glucuronidase bound with a novel, potent inhibitor 1-((6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea

Method

X-ray diffraction

Resolution

2.39 Å

Mutation

[3]

PDB Sequence

SHLRPVETPT

⁹

REIKKLDGLW

¹⁹

AFSLDRENCG

²⁹

IDQRWWESAL

³⁹

QESRAIAVPG

⁴⁹

SFNDQFADAD

⁵⁹

IRNYAGNVWY

⁶⁹

QREVFIPKGW

⁷⁹

AGQRIVLRFD

⁸⁹

AVTHYGKVWV

⁹⁹

NNQEVEHQGG

¹¹⁰

YTPFEADVTP

¹²⁰

YVIAGKSVRI

¹³⁰

TVCVNNELNW

¹⁴⁰

QTIPPGVITD

¹⁵¹

ENGKKKQSYF

¹⁶¹

HDFFNYAGIH

¹⁷¹

RSVLYTTPNT

¹⁸²

WVDDITVVTH

¹⁹²

VAQDCNHASV

²⁰²

DWQVVANGDV

²¹²

SVELRDADQQ

²²²

VVATGQGTSG

²³²

TLQVVNPHLW

²⁴²

QPGEGYLYEL

²⁵²

CVTAKSQTEC

²⁶²

DIYPLRVGIR

²⁷²

SVAVKGEQFL

²⁸²

INHKPFYFTG

²⁹²

FGRHEDADLR

³⁰²

GKGFDNVLVH

³¹³

DHALDWIGAN

³²⁴

SYRTSHYPYA

³³⁴

EELDWADEHG

³⁴⁵

IVVIDETAAV

³⁵⁵

GFNLSLGIGF

³⁶⁵

NKPKELYSEE

³⁷⁸

AVNGETQQAH

³⁸⁸

LQAIKELIAR

³⁹⁸

DKNHPSVVWS

⁴⁰⁹

IANEPDTRPQ

⁴¹⁹

GAREYFAPLA

⁴²⁹

EATRKLDPTR

⁴³⁹

PITCVNVFCD

⁴⁵⁰

AHTDTISDLF

⁴⁶⁰

DVLCLNRYYG

⁴⁷⁰

WYVQSGDLET

⁴⁸⁰

AEKVLEKELL

⁴⁹⁰

AWQEKLHQPI

⁵⁰⁰

IITEYGVDTL

⁵¹⁰

AGLHSYTDWS

⁵²²

EEYQCAWLDY

⁵³³

HRVFDRVSAV

⁵⁴³

VGEQVWNFAD

⁵⁵³

FATSQGILRV

⁵⁶³

GGNKKGIFTR

⁵⁷³

DRKPKSAAFL

⁵⁸³

LQKRWTGNFG

⁵⁹⁴

EKPQQGG

Residue

Distance (Å)

SER-1

3.454

HIS0

1.324

LEU2

1.313

ARG3

4.296

PRO4

3.919

GLU11

4.320

ILE12

3.679

LYS13

4.052

LYS14

3.897

VAL85

3.831

LEU86

3.128

ARG87

2.733

PHE88

3.994

ASP89

3.148

GLY95

4.476

LYS96

3.680

VAL97

3.058

GLU103

3.873

VAL104

1.329

GLU106

1.326

HIS107

4.638

PRO113

3.829

PHE114

3.566

GLU115

3.408

ALA116

3.623

VAL118

4.588

LEU138

3.779

ASN139

4.713

TRP140

3.382

PRO145

4.774

GLY146

1.322

VAL148

1.326

ILE149

3.855

LYS157

4.263

GLN158

3.429

SER159

2.880

TYR160

4.883

PHE161

3.302

SER173

3.726

VAL174

1.324

LEU176

1.324

TYR177

4.081

ASP185

4.271

ASP186

4.216

PHE281

4.493

TYR289

4.199

THR291

3.895

PHE293

3.961

ARG295

3.091

GLU297

4.367

PHE306

3.291

ASP307

3.208

ASN308

3.158

VAL309

3.364

LEU310

1.348

VAL312

1.331

HIS313

3.238

ASP314

3.038

HIS315

2.743

ALA316

3.539

LEU317

1.328

ASP319

1.331

TRP320

3.406

ILE321

3.628

GLY322

3.251

ALA323

2.888

TYR326

3.606

TYR333

3.754

ALA334

3.277

GLU335

3.215

GLU336

1.326

Residue

Distance (Å)

LEU338

1.316

ASP339

3.324

TRP340

3.259

ALA341

2.875

ASP342

4.984

VAL348

3.977

ILE349

3.585

ASP350

3.146

LEU359

4.497

ASN369

4.085

LYS370

4.323

PRO371

3.736

ALA397

3.826

VAL405

3.677

VAL406

1.319

TRP408

1.315

SER409

4.124

ARG439

4.458

PRO440

3.347

ILE441

3.935

THR442

3.624

ASN445

3.883

VAL446

1.309

PHE448

1.318

CYS449

3.107

ASP450

3.644

VAL462

3.234

CYS464

4.340

ASN466

3.465

ARG467

3.731

TYR468

3.836

TYR469

3.095

GLY470

3.579

TRP471

3.808

VAL473

4.854

LEU478

4.028

ALA481

2.966

GLU482

3.766

LEU485

4.306

ILE501

4.453

VAL507

3.561

ASP508

4.465

LEU513

4.513

HIS514

4.510

SER515

1.321

TYR517

1.308

THR518

3.281

ASP519

1.314

TRP521

1.317

SER522

3.124

TYR525

3.895

ALA528

3.122

TRP529

3.523

LEU530

3.293

ASP531

1.320

TYR533

1.315

HIS534

3.204

ARG535

3.208

VAL536

3.339

GLU546

4.362

PHE551

3.611

LYS586

4.891

ARG587

3.224

TRP588

3.437

THR589

3.354

GLY590

1.330

ASN592

1.327

PHE593

3.459

GLU595

4.042

PRO597

4.629

PDB ID: 3LPG Structure of E. coli beta-Glucuronidase bound with a novel, potent inhibitor 3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-((6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)urea

Method

X-ray diffraction

Resolution

2.42 Å

Mutation

[2]

PDB Sequence

SHLRPVETPT

⁹

REIKKLDGLW

¹⁹

AFSLDRENCG

²⁹

IDQRWWESAL

³⁹

QESRAIAVPG

⁴⁹

SFNDQFADAD

⁵⁹

IRNYAGNVWY

⁶⁹

QREVFIPKGW

⁷⁹

AGQRIVLRFD

⁸⁹

AVTHYGKVWV

⁹⁹

NNQEVEHQGG

¹¹⁰

YTPFEADVTP

¹²⁰

YVIAGKSVRI

¹³⁰

TVCVNNELNW

¹⁴⁰

QTIPPGVITD

¹⁵¹

ENGKKKQSYF

¹⁶¹

HDFFNYAGIH

¹⁷¹

RSVLYTTPNT

¹⁸²

WVDDITVVTH

¹⁹²

VAQDCNHASV

²⁰²

DWQVVANGDV

²¹²

SVELRDADQQ

²²²

VVATGQGTSG

²³²

TLQVVNPHLW

²⁴²

QPGEGYLYEL

²⁵²

CVTAKSQTEC

²⁶²

DIYPLRVGIR

²⁷²

SVAVKGEQFL

²⁸²

INHKPFYFTG

²⁹²

FGRHEDADLR

³⁰²

GKGFDNVLVH

³¹³

DHALDWIGAN

³²⁴

SYRTSHYPYA

³³⁴

EELDWADEHG

³⁴⁵

IVVIDETAAV

³⁵⁵

GFNLSLGIGF

³⁶⁵

EAGNKPKELY

³⁷⁵

SEEAVNGETQ

³⁸⁵

QAHLQAIKEL

³⁹⁵

IARDKNHPSV

⁴⁰⁵

VWSIANEPDT

⁴¹⁶

RPQGAREYFA

⁴²⁶

PLAEATRKLD

⁴³⁶

PTRPITCVNV

⁴⁴⁶

FCDAHTDTIS

⁴⁵⁷

DLFDVLCLNR

⁴⁶⁷

YYGWYVQSGD

⁴⁷⁷

LETAEKVLEK

⁴⁸⁷

ELLAWQEKLH

⁴⁹⁷

QPIIITEYGV

⁵⁰⁷

DTLAGLHSYT

⁵¹⁸

DWSEEYQCAW

⁵²⁹

LDYHRVFDRV

⁵⁴⁰

SAVVGEQVWN

⁵⁵⁰

FADFATSQGI

⁵⁶⁰

LRVGGNKKGI

⁵⁷⁰

FTRDRKPKSA

⁵⁸⁰

AFLLQKRWTG

⁵⁹⁰

NFGEKPQQGG

⁶⁰¹

Click to Show 3D Structure of This Binding Site

set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MSE or .MSE2 or .MSE3 or :3MSE;style chemicals stick;color identity;select .A:-1 or .A:0 or .A:2 or .A:3 or .A:4 or .A:11 or .A:12 or .A:13 or .A:14 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:95 or .A:96 or .A:97 or .A:103 or .A:104 or .A:106 or .A:107 or .A:113 or .A:114 or .A:115 or .A:116 or .A:138 or .A:139 or .A:140 or .A:145 or .A:146 or .A:148 or .A:149 or .A:157 or .A:158 or .A:159 or .A:160 or .A:161 or .A:173 or .A:174 or .A:176 or .A:177 or .A:185 or .A:186 or .A:281 or .A:289 or .A:291 or .A:293 or .A:295 or .A:297 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:312 or .A:313 or .A:314 or .A:315 or .A:316 or .A:317 or .A:319 or .A:320 or .A:321 or .A:322 or .A:323 or .A:324 or .A:325 or .A:326 or .A:333 or .A:334 or .A:335 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:348 or .A:349 or .A:350 or .A:359 or .A:369 or .A:370 or .A:371 or .A:397 or .A:398 or .A:405 or .A:406 or .A:408 or .A:409 or .A:439 or .A:440 or .A:441 or .A:442 or .A:445 or .A:446 or .A:448 or .A:449 or .A:450 or .A:462 or .A:464 or .A:466 or .A:467 or .A:468 or .A:469 or .A:470 or .A:471 or .A:475 or .A:476 or .A:478 or .A:481 or .A:482 or .A:485 or .A:488 or .A:501 or .A:507 or .A:508 or .A:509 or .A:514 or .A:515 or .A:517 or .A:518 or .A:519 or .A:521 or .A:522 or .A:525 or .A:527 or .A:528 or .A:529 or .A:530 or .A:531 or .A:533 or .A:534 or .A:535 or .A:536 or .A:551 or .A:586 or .A:587 or .A:588 or .A:589 or .A:590 or .A:592 or .A:593 or .A:594 or .A:595 or .A:597; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all

Residue

Distance (Å)

SER-1

3.910

HIS0

1.331

LEU2

1.326

ARG3

4.417

PRO4

3.916

GLU11

4.180

ILE12

3.706

LYS13

3.093

LYS14

4.261

VAL85

3.533

LEU86

2.961

ARG87

2.708

PHE88

3.941

ASP89

3.250

GLY95

4.403

LYS96

3.237

VAL97

3.416

GLU103

3.844

VAL104

1.329

GLU106

1.320

HIS107

4.524

PRO113

3.279

PHE114

2.845

GLU115

2.747

ALA116

3.300

LEU138

3.566

ASN139

4.525

TRP140

3.389

PRO145

4.776

GLY146

1.323

VAL148

1.324

ILE149

3.543

LYS157

4.062

GLN158

3.533

SER159

2.889

TYR160

4.969

PHE161

2.926

SER173

3.757

VAL174

1.327

LEU176

1.327

TYR177

3.911

ASP185

4.211

ASP186

4.192

PHE281

4.391

TYR289

4.250

THR291

3.378

PHE293

4.025

ARG295

3.113

GLU297

3.666

PHE306

3.702

ASP307

3.320

ASN308

3.353

VAL309

3.093

LEU310

1.326

VAL312

1.329

HIS313

3.229

ASP314

2.863

HIS315

2.766

ALA316

3.351

LEU317

1.325

ASP319

1.325

TRP320

3.483

ILE321

3.682

GLY322

3.343

ALA323

2.937

ASN324

4.793

SER325

3.482

TYR326

3.072

TYR333

4.400

ALA334

2.874

GLU335

2.895

GLU336

1.327

LEU338

1.329

Residue

Distance (Å)

ASP339

3.229

TRP340

2.810

ALA341

2.924

VAL348

3.952

ILE349

3.766

ASP350

3.083

LEU359

4.409

ASN369

4.517

LYS370

3.798

PRO371

3.389

ALA397

4.022

ARG398

4.898

VAL405

3.625

VAL406

1.330

TRP408

1.328

SER409

4.097

ARG439

4.329

PRO440

3.225

ILE441

3.631

THR442

3.429

ASN445

3.992

VAL446

1.325

PHE448

1.329

CYS449

3.140

ASP450

3.598

VAL462

3.299

CYS464

4.320

ASN466

3.555

ARG467

3.276

TYR468

3.387

TYR469

3.313

GLY470

4.688

TRP471

3.037

SER475

3.632

GLY476

3.410

LEU478

4.248

ALA481

3.832

GLU482

3.522

LEU485

4.290

GLU488

4.387

ILE501

4.541

VAL507

4.685

ASP508

3.313

THR509

4.959

HIS514

4.570

SER515

1.330

TYR517

1.330

THR518

3.188

ASP519

1.326

TRP521

1.328

SER522

3.219

TYR525

3.191

CYS527

4.982

ALA528

3.105

TRP529

2.972

LEU530

3.199

ASP531

1.327

TYR533

1.330

HIS534

3.156

ARG535

3.025

VAL536

3.127

PHE551

3.544

LYS586

4.827

ARG587

2.986

TRP588

3.524

THR589

3.425

GLY590

1.332

ASN592

1.326

PHE593

3.423

GLY594

4.699

GLU595

4.037

PRO597

4.407

References

Top

REF 1

Molecular insights into microbial beta-glucuronidase inhibition to abrogate CPT-11 toxicity. Mol Pharmacol. 2013 Aug;84(2):208-17.

REF 2

Alleviating cancer drug toxicity by inhibiting a bacterial enzyme. Science. 2010 Nov 5;330(6005):831-5.

REF 3

Structure and Inhibition of Microbiome beta-Glucuronidases Essential to the Alleviation of Cancer Drug Toxicity. Chem Biol. 2015 Sep 17;22(9):1238-49.

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Prof. Feng ZHU

Prof. Yuzong CHEN