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3BMQ

Structure of Pteridine Reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor (Compound AX5)

Functional Information from GO Data
ChainGOidnamespacecontents
A0000166molecular_functionnucleotide binding
A0016491molecular_functionoxidoreductase activity
A0047040molecular_functionpteridine reductase activity
B0000166molecular_functionnucleotide binding
B0016491molecular_functionoxidoreductase activity
B0047040molecular_functionpteridine reductase activity
C0000166molecular_functionnucleotide binding
C0016491molecular_functionoxidoreductase activity
C0047040molecular_functionpteridine reductase activity
D0000166molecular_functionnucleotide binding
D0016491molecular_functionoxidoreductase activity
D0047040molecular_functionpteridine reductase activity
Functional Information from PDB Data
site_idAC1
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT B 269
ChainResidue
BALA212
BMET213
BGLY214
BGLU215
BHOH405
BHOH412
BHOH425

site_idAC2
Number of Residues3
DetailsBINDING SITE FOR RESIDUE ACT C 269
ChainResidue
CHOH385
BTYR34
CHOH380

site_idAC3
Number of Residues33
DetailsBINDING SITE FOR RESIDUE NAP A 269
ChainResidue
AARG14
AILE15
ATYR34
AHIS35
AASN36
ASER37
AALA61
AASP62
ALEU63
ATHR64
AASN93
AALA94
ASER95
ATHR126
ALEU159
ACYS160
ATYR174
ALYS178
APRO204
AGLY205
ASER207
ALEU208
AHOH279
AHOH285
AHOH288
AHOH290
AHOH321
AHOH337
AHOH342
AHOH431
AHOH436
AHOH445
AHOH576

site_idAC4
Number of Residues8
DetailsBINDING SITE FOR RESIDUE AX5 A 270
ChainResidue
AARG14
ASER95
APHE97
AASP161
ATYR174
ALEU208
APRO210
AHOH576

site_idAC5
Number of Residues7
DetailsBINDING SITE FOR RESIDUE DTT A 271
ChainResidue
AASP161
AMET163
ATYR174
AGLY205
ATRP221
AHOH350
AHOH366

site_idAC6
Number of Residues31
DetailsBINDING SITE FOR RESIDUE NAP B 270
ChainResidue
BARG14
BILE15
BTYR34
BHIS35
BASN36
BSER37
BALA61
BASP62
BLEU63
BTHR64
BASN93
BALA94
BSER95
BTHR126
BLEU159
BCYS160
BTYR174
BLYS178
BPRO204
BGLY205
BSER207
BLEU208
BHOH366
BHOH383
BHOH385
BHOH416
BHOH438
BHOH439
BHOH466
BHOH524
BHOH637

site_idAC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE AX5 B 271
ChainResidue
BARG14
BSER95
BPHE97
BTYR174
BLEU208
BPRO210
BHOH732

site_idAC8
Number of Residues34
DetailsBINDING SITE FOR RESIDUE NAP C 270
ChainResidue
CTYR34
CHIS35
CASN36
CSER37
CALA61
CASP62
CLEU63
CTHR64
CASN93
CALA94
CSER95
CTHR126
CLEU159
CCYS160
CTYR174
CLYS178
CPRO204
CGLY205
CSER207
CLEU208
CHOH280
CHOH289
CHOH290
CHOH292
CHOH314
CHOH325
CHOH340
CHOH434
CHOH445
CHOH527
CHOH584
CARG14
CILE15
CHIS33

site_idAC9
Number of Residues8
DetailsBINDING SITE FOR RESIDUE AX5 C 271
ChainResidue
CARG14
CSER95
CPHE97
CASP161
CTYR174
CLEU208
CLEU209
CPRO210

site_idBC1
Number of Residues32
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
DHOH591
DHOH603
DHOH608
DHOH617
DHOH658
DHOH659
DHOH759
DHOH767
DHOH784
DHOH842

site_idBC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE AX5 D 270
ChainResidue
DARG14
DSER95
DPHE97
DTYR174
DLEU208
DLEU209
DPRO210

site_idBC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE DTT D 271
ChainResidue
DPHE97
DASP161
DGLY205
DTRP221
DHOH678
DHOH718

site_idBC4
Number of Residues8
DetailsBINDING SITE FOR RESIDUE GOL C 272
ChainResidue
BHIS267
CMET163
CGLN166
CPRO167
CCYS168
CGLY205
CTRP221
CHOH360

site_idBC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE GOL C 273
ChainResidue
CPHE97
CASP161
CCYS168
CHOH322
CHOH408

site_idBC6
Number of Residues7
DetailsBINDING SITE FOR RESIDUE GOL B 272
ChainResidue
BASP161
BHOH471
BHOH511
BHOH729
BHOH730
BHOH731
BHOH732

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
BASP165

site_idCSA10
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
CPHE171
CLYS178

site_idCSA11
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
APHE171
ALYS178

site_idCSA12
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DPHE171
DLYS178

site_idCSA13
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BTYR174
BLYS178

site_idCSA14
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
CTYR174
CLYS178

site_idCSA15
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
ATYR174
ALYS178

site_idCSA16
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DTYR174
DLYS178

site_idCSA2
Number of Residues1
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
CASP165

site_idCSA3
Number of Residues1
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
AASP165

site_idCSA4
Number of Residues1
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DASP165

site_idCSA5
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BSER152
BTYR174
BLYS178

site_idCSA6
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
CSER152
CTYR174
CLYS178

site_idCSA7
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
ASER152
ATYR174
ALYS178

site_idCSA8
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DSER152
DTYR174
DLYS178

site_idCSA9
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BPHE171
BLYS178

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PDB entries from 2024-07-24

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