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3JQ9

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (AX1)

Replaces:  3BML
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 Residues27
DetailsBINDING SITE FOR RESIDUE NAP A 269
ChainResidue
AARG14
ATHR64
AASN93
AALA94
ASER95
ATHR126
ALEU159
ACYS160
AASP161
ALYS178
APRO204
AILE15
AGLY205
ASER207
ALEU208
AAX1270
AHOH274
AHOH291
AHOH314
AHOH322
ATYR34
AHIS35
AASN36
ASER37
AALA61
AASP62
ALEU63

site_idAC2
Number of Residues12
DetailsBINDING SITE FOR RESIDUE AX1 A 270
ChainResidue
ASER95
APHE97
AASP161
AMET163
ACYS168
ATYR174
AGLY205
AVAL206
APRO210
ATRP221
ANAP269
AHOH324

site_idAC3
Number of Residues27
DetailsBINDING SITE FOR RESIDUE NAP B 269
ChainResidue
BLYS13
BARG14
BILE15
BTYR34
BHIS35
BASN36
BSER37
BASP62
BLEU63
BTHR64
BASN93
BALA94
BSER95
BTHR126
BLEU159
BCYS160
BASP161
BTYR174
BLYS178
BPRO204
BGLY205
BSER207
BLEU208
BAX1270
BHOH275
BHOH281
BHOH287

site_idAC4
Number of Residues11
DetailsBINDING SITE FOR RESIDUE AX1 B 270
ChainResidue
BARG14
BSER95
BPHE97
BASP161
BMET163
BCYS168
BTYR174
BPRO210
BTRP221
BNAP269
BHOH318

site_idAC5
Number of Residues25
DetailsBINDING SITE FOR RESIDUE NAP C 269
ChainResidue
CAX1270
CHOH294
CHOH305
CARG14
CILE15
CHIS35
CASN36
CSER37
CALA61
CASP62
CLEU63
CTHR64
CASN93
CALA94
CSER95
CTHR126
CLEU159
CCYS160
CASP161
CTYR174
CLYS178
CPRO204
CGLY205
CSER207
CLEU208

site_idAC6
Number of Residues10
DetailsBINDING SITE FOR RESIDUE AX1 C 270
ChainResidue
CARG14
CSER95
CPHE97
CASP161
CMET163
CCSX168
CTYR174
CPRO210
CTRP221
CNAP269

site_idAC7
Number of Residues25
DetailsBINDING SITE FOR RESIDUE NAP D 269
ChainResidue
DARG14
DILE15
DTYR34
DHIS35
DASN36
DSER37
DALA61
DASP62
DLEU63
DTHR64
DASN93
DALA94
DSER95
DTHR126
DLEU159
DCYS160
DLYS178
DPRO204
DGLY205
DSER207
DLEU208
DAX1270
DHOH290
DHOH301
DHOH302

site_idAC8
Number of Residues11
DetailsBINDING SITE FOR RESIDUE AX1 D 270
ChainResidue
DARG14
DSER95
DPHE97
DMET163
DCSX168
DTYR174
DGLY205
DVAL206
DPRO210
DNAP269
DHOH312

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_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
CPHE171
CLYS178

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
ATYR174
ALYS178

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
DTYR174
DLYS178

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
CASP165

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
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
CSER152
CTYR174
CLYS178

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
APHE171
ALYS178

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PDB entries from 2024-07-24

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