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3JQF

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 1,3,5-triazine-2,4,6-triamine (AX2)

Replaces:  3BMM
Functional Information from GO Data
ChainGOidnamespacecontents
A0016491molecular_functionoxidoreductase activity
B0016491molecular_functionoxidoreductase activity
C0016491molecular_functionoxidoreductase activity
D0016491molecular_functionoxidoreductase activity
Functional Information from PDB Data
site_idAC1
Number of Residues35
DetailsBINDING SITE FOR RESIDUE NAP A 269
ChainResidue
ALYS13
ALEU63
ATHR64
AASN93
AALA94
ASER95
ATHR126
ALEU159
ACYS160
ATYR174
ALYS178
AARG14
APRO204
AGLY205
ASER207
ALEU208
AAX2270
AD1D272
AHOH288
AHOH289
AHOH306
AHOH308
AILE15
AHOH320
AHOH322
AHOH323
AHOH334
AHOH380
AHOH391
ATYR34
AHIS35
AASN36
ASER37
AALA61
AASP62

site_idAC2
Number of Residues9
DetailsBINDING SITE FOR RESIDUE AX2 A 270
ChainResidue
AARG14
ASER95
APHE97
AASP161
ATYR174
ANAP269
AD1D272
AHOH306
AHOH308

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE DTT A 271
ChainResidue
ACYS168
APHE171
AGLU217
ATRP221
AD1D272

site_idAC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE D1D A 272
ChainResidue
APHE97
ATRP221
ANAP269
AAX2270
ADTT271
AHOH331
AHOH357

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT A 273
ChainResidue
ALYS13
AARG14
AARG17
AHOH397
AHOH398
AHOH400

site_idAC6
Number of Residues8
DetailsBINDING SITE FOR RESIDUE ACT A 274
ChainResidue
AGLN186
AGLY254
AILE256
AHOH312
AHOH393
AHOH413
BLYS258
BHOH495

site_idAC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT A 275
ChainResidue
ALYS258
AHOH303
AHOH354
AHOH509
BGLN186
BGLY254
BILE256

site_idAC8
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GOL A 277
ChainResidue
ALEU208
AARG230
AGLU231
AHOH511

site_idAC9
Number of Residues4
DetailsBINDING SITE FOR RESIDUE DTT A 276
ChainResidue
AGLU215
ALYS218
AARG222
AHOH512

site_idBC1
Number of Residues34
DetailsBINDING SITE FOR RESIDUE NAP B 269
ChainResidue
BLEU159
BCYS160
BTYR174
BLYS178
BPRO204
BGLY205
BSER207
BLEU208
BAX2270
BD1D272
BHOH420
BHOH425
BHOH441
BHOH450
BHOH471
BHOH477
BHOH492
BHOH501
BHOH516
BHOH631
BARG14
BILE15
BTYR34
BHIS35
BASN36
BSER37
BALA61
BASP62
BLEU63
BTHR64
BASN93
BALA94
BSER95
BTHR126

site_idBC2
Number of Residues9
DetailsBINDING SITE FOR RESIDUE AX2 B 270
ChainResidue
BARG14
BSER95
BPHE97
BASP161
BTYR174
BNAP269
BD1D272
BHOH465
BHOH492

site_idBC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE DTT B 271
ChainResidue
BCYS168
BTRP221
BD1D272
BHOH616
BHOH633
BHOH645

site_idBC4
Number of Residues8
DetailsBINDING SITE FOR RESIDUE D1D B 272
ChainResidue
BTRP221
BNAP269
BAX2270
BDTT271
BHOH443
BHOH465
BHOH482
BHOH633

site_idBC5
Number of Residues37
DetailsBINDING SITE FOR RESIDUE NAP C 269
ChainResidue
CARG14
CILE15
CHIS33
CTYR34
CHIS35
CASN36
CSER37
CALA61
CASP62
CLEU63
CTHR64
CASN93
CALA94
CSER95
CTHR126
CLEU159
CCYS160
CASP161
CTYR174
CLYS178
CPRO204
CGLY205
CVAL206
CSER207
CLEU208
CD1D270
CAX2272
CHOH408
CHOH414
CHOH425
CHOH437
CHOH447
CHOH460
CHOH461
CHOH494
CHOH587
CHOH595

site_idBC6
Number of Residues9
DetailsBINDING SITE FOR RESIDUE AX2 C 272
ChainResidue
CARG14
CSER95
CPHE97
CASP161
CTYR174
CNAP269
CD1D270
CHOH437
CHOH461

site_idBC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE DTT C 273
ChainResidue
CCYS168
CGLU217
CTRP221
CD1D270
CHOH582
CHOH593

site_idBC8
Number of Residues7
DetailsBINDING SITE FOR RESIDUE D1D C 270
ChainResidue
CASP161
CTRP221
CNAP269
CAX2272
CDTT273
CHOH432
CHOH486

site_idBC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT C 271
ChainResidue
BTYR34
BVAL58
BHOH560
CVAL57
CVAL58
CHOH536

site_idCC1
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT C 274
ChainResidue
CLYS258
CHOH438
CHOH469
CHOH516
DGLN186
DGLY254
DILE256

site_idCC2
Number of Residues11
DetailsBINDING SITE FOR RESIDUE GOL C 275
ChainResidue
BASP46
BALA56
BVAL57
BVAL58
CTYR34
CVAL58
CGLN60
CARG82
CHOH536
CHOH613
CHOH643

site_idCC3
Number of Residues35
DetailsBINDING SITE FOR RESIDUE NAP D 269
ChainResidue
DARG14
DILE15
DTYR34
DHIS35
DASN36
DSER37
DALA61
DASP62
DLEU63
DTHR64
DASN93
DALA94
DSER95
DTHR126
DLEU159
DCYS160
DTYR174
DLYS178
DPRO204
DGLY205
DSER207
DLEU208
DAX2270
DD1D272
DHOH447
DHOH449
DHOH460
DHOH471
DHOH475
DHOH490
DHOH509
DHOH513
DHOH523
DHOH532
DHOH658

site_idCC4
Number of Residues9
DetailsBINDING SITE FOR RESIDUE AX2 D 270
ChainResidue
DARG14
DSER95
DPHE97
DASP161
DTYR174
DNAP269
DD1D272
DHOH490
DHOH513

site_idCC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE DTT D 271
ChainResidue
DCYS168
DMET213
DTRP221
DD1D272

site_idCC6
Number of Residues8
DetailsBINDING SITE FOR RESIDUE D1D D 272
ChainResidue
DVAL206
DTRP221
DNAP269
DAX2270
DDTT271
DHOH477
DHOH490
DHOH510

site_idCC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT D 273
ChainResidue
CGLN186
CGLY254
CILE256
DLYS258
DHOH482
DHOH504
DHOH561

Functional Information from PROSITE/UniProt
site_idPS00061
Number of Residues29
DetailsADH_SHORT Short-chain dehydrogenases/reductases family signature. DamvdqpcmaFslYNMGKHALvGLTqSAA
ChainResidueDetails
AASP161-ALA189
CASP161-ALA189

Catalytic Information from CSA
site_idCSA1
Number of Residues1
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
AASP165

site_idCSA2
Number of Residues1
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BASP165

site_idCSA3
Number of Residues1
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DASP165

site_idCSA4
Number of Residues1
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
CASP165

site_idCSA5
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
ASER152
ATYR174
ALYS178

site_idCSA6
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BTYR174
BLYS178

site_idCSA7
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DSER152
DTYR174
DLYS178

site_idCSA8
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
CTYR174
CLYS178

site_idCSA9
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
APHE171
ALYS178

site_idCSA10
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BPHE171
BLYS178

site_idCSA11
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DPHE171
DLYS178

site_idCSA12
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
CPHE171
CLYS178

site_idCSA13
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
ATYR174
ALYS178

site_idCSA14
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DTYR174
DLYS178

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PDB entries from 2024-05-01

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