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3JQG

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 6-[(4-methoxybenzyl)sulfanyl]pyrimidine-2,4-diamine (AX6)

Replaces:  3BMR
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 Residues33
DetailsBINDING SITE FOR RESIDUE NAP A 269
ChainResidue
AARG14
ATHR64
AASN93
AALA94
ASER95
ATHR126
ALEU159
ACYS160
ATYR174
ALYS178
APRO204
AILE15
AGLY205
AVAL206
ASER207
ALEU208
AAX6270
AHOH282
AHOH297
AHOH313
AHOH346
AHOH365
ATYR34
AHOH412
AHOH419
AHOH434
AHOH446
AHIS35
AASN36
ASER37
AALA61
AASP62
ALEU63

site_idAC2
Number of Residues11
DetailsBINDING SITE FOR RESIDUE AX6 A 270
ChainResidue
AARG14
ASER95
APHE97
AASP161
ATYR174
ALEU208
APRO210
ATRP221
ANAP269
AHOH351
AHOH415

site_idAC3
Number of Residues32
DetailsBINDING SITE FOR RESIDUE NAP B 269
ChainResidue
BARG14
BILE15
BTYR34
BHIS35
BASN36
BSER37
BALA61
BASP62
BLEU63
BTHR64
BASN93
BALA94
BSER95
BTHR126
BLEU159
BCYS160
BTYR174
BLYS178
BPRO204
BGLY205
BSER207
BLEU208
BAX6270
BHOH411
BHOH412
BHOH417
BHOH441
BHOH449
BHOH494
BHOH500
BHOH518
BHOH553

site_idAC4
Number of Residues11
DetailsBINDING SITE FOR RESIDUE AX6 B 270
ChainResidue
BARG14
BSER95
BPHE97
BTYR174
BLEU208
BLEU209
BPRO210
BTRP221
BNAP269
BHOH478
BHOH558

site_idAC5
Number of Residues31
DetailsBINDING SITE FOR RESIDUE NAP C 269
ChainResidue
CSER95
CTHR126
CLEU159
CCYS160
CASP161
CTYR174
CLYS178
CPRO204
CGLY205
CVAL206
CSER207
CLEU208
CAX6270
CHOH271
CHOH285
CHOH287
CHOH293
CHOH342
CHOH362
CARG14
CILE15
CTYR34
CHIS35
CASN36
CSER37
CALA61
CASP62
CLEU63
CTHR64
CASN93
CALA94

site_idAC6
Number of Residues12
DetailsBINDING SITE FOR RESIDUE AX6 C 270
ChainResidue
CARG14
CSER95
CPHE97
CCYS168
CTYR174
CLEU208
CLEU209
CPRO210
CMET213
CTRP221
CNAP269
CHOH332

site_idAC7
Number of Residues31
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
DAX6270
DHOH271
DHOH299
DHOH348
DHOH354
DHOH359
DHOH374
DHOH384
DHOH385

site_idAC8
Number of Residues10
DetailsBINDING SITE FOR RESIDUE AX6 D 270
ChainResidue
DARG14
DSER95
DPHE97
DCYS168
DTYR174
DLEU208
DPRO210
DMET213
DNAP269
DHOH396

Functional Information from PROSITE/UniProt
site_idPS00061
Number of Residues29
DetailsADH_SHORT Short-chain dehydrogenases/reductases family signature. DamvdqpcmaFslYNMGKHALvGLTqSAA
ChainResidueDetails
AASP161-ALA189
BASP161-ALA189

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

site_idCSA10
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
ATYR174
ALYS178

site_idCSA11
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DTYR174
DLYS178

site_idCSA2
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
ASER152
ATYR174
ALYS178

site_idCSA3
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
CTYR174
CLYS178

site_idCSA4
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BTYR174
BLYS178

site_idCSA5
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DSER152
DTYR174
DLYS178

site_idCSA6
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
APHE171
ALYS178

site_idCSA7
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
CPHE171
CLYS178

site_idCSA8
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BPHE171
BLYS178

site_idCSA9
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DPHE171
DLYS178

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PDB entries from 2024-07-24

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