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3JQC

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (JU2)

Replaces:  3BMI
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 Residues32
DetailsBINDING SITE FOR RESIDUE NAP A 269
ChainResidue
AARG14
ATHR64
AASN93
AALA94
ASER95
ATHR126
ALEU159
ACYS160
ATYR174
ALYS178
APRO204
AILE15
AGLY205
AVAL206
ASER207
ALEU208
AJU2270
AHOH276
AHOH284
AHOH292
AHOH361
AHOH370
ATYR34
AHOH406
AHOH435
AHOH574
AHIS35
AASN36
ASER37
AALA61
AASP62
ALEU63

site_idAC2
Number of Residues8
DetailsBINDING SITE FOR RESIDUE JU2 A 270
ChainResidue
AARG14
ASER95
APHE97
ATYR174
APRO210
ANAP269
AHOH361
AHOH547

site_idAC3
Number of Residues34
DetailsBINDING SITE FOR RESIDUE NAP B 269
ChainResidue
BARG14
BILE15
BHIS33
BTYR34
BHIS35
BASN36
BSER37
BALA61
BASP62
BLEU63
BTHR64
BASN93
BALA94
BSER95
BTHR126
BLEU159
BCYS160
BTYR174
BLYS178
BPRO204
BGLY205
BSER207
BLEU208
BJU2270
BHOH277
BHOH292
BHOH300
BHOH312
BHOH419
BHOH458
BHOH467
BHOH518
BHOH537
BHOH694

site_idAC4
Number of Residues8
DetailsBINDING SITE FOR RESIDUE JU2 B 270
ChainResidue
BARG14
BSER95
BPHE97
BASP161
BTYR174
BPRO210
BNAP269
BHOH300

site_idAC5
Number of Residues33
DetailsBINDING SITE FOR RESIDUE NAP C 269
ChainResidue
CLYS178
CPRO204
CGLY205
CVAL206
CSER207
CLEU208
CJU2270
CHOH271
CHOH273
CHOH276
CHOH289
CHOH314
CHOH346
CHOH506
CHOH532
CHOH669
CARG14
CILE15
CTYR34
CHIS35
CASN36
CSER37
CALA61
CASP62
CLEU63
CTHR64
CASN93
CALA94
CSER95
CTHR126
CLEU159
CCYS160
CTYR174

site_idAC6
Number of Residues8
DetailsBINDING SITE FOR RESIDUE JU2 C 270
ChainResidue
CARG14
CSER95
CPHE97
CASP161
CTYR174
CPRO210
CNAP269
CHOH314

site_idAC7
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
DVAL206
DSER207
DLEU208
DJU2270
DHOH300
DHOH308
DHOH323
DHOH333
DHOH339
DHOH345
DHOH684
DHOH688

site_idAC8
Number of Residues7
DetailsBINDING SITE FOR RESIDUE JU2 D 270
ChainResidue
DARG14
DSER95
DPHE97
DTYR174
DPRO210
DNAP269
DHOH339

Functional Information from PROSITE/UniProt
site_idPS00061
Number of Residues29
DetailsADH_SHORT Short-chain dehydrogenases/reductases family signature. DamvdqpcmaFslYNMGKHALvGLTqSAA
ChainResidueDetails
AASP161-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
BTYR174
BLYS178

site_idCSA15
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
CTYR174
CLYS178

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
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 Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BSER152
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 2024-09-11

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