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3JQ8

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine (DX3)

Replaces:  3BMF
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
ALEU63
ATHR64
AASN93
AALA94
ASER95
ATHR126
ACYS160
AASP161
ATYR174
ALYS178
AILE15
APRO204
AGLY205
ASER207
ALEU208
ADX3270
AHOH291
AHOH307
AHOH321
AHOH337
AHOH342
AHIS33
AHOH360
AHOH550
AHOH644
AHOH865
ATYR34
AHIS35
AASN36
ASER37
AALA61
AASP62

site_idAC2
Number of Residues16
DetailsBINDING SITE FOR RESIDUE DX3 A 270
ChainResidue
AARG14
ASER95
APHE97
AASP161
ACYS168
ATYR174
AGLY205
AVAL206
ALEU208
APRO210
ATRP221
ANAP269
AHOH536
AHOH550
AHOH803
AHOH865

site_idAC3
Number of Residues32
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
BASP161
BTYR174
BLYS178
BPRO204
BGLY205
BSER207
BLEU208
BDX3270
BHOH289
BHOH308
BHOH316
BHOH321
BHOH462
BHOH595
BHOH663

site_idAC4
Number of Residues9
DetailsBINDING SITE FOR RESIDUE DX3 B 270
ChainResidue
BPHE97
BCSX168
BTYR174
BGLY205
BLEU209
BPRO210
BTRP221
BNAP269
BHOH533

site_idAC5
Number of Residues28
DetailsBINDING SITE FOR RESIDUE NAP C 269
ChainResidue
CLEU63
CTHR64
CASN93
CALA94
CSER95
CTHR126
CCYS160
CASP161
CTYR174
CLYS178
CPRO204
CGLY205
CVAL206
CSER207
CDX3270
CHOH285
CHOH336
CHOH362
CHOH535
CARG14
CILE15
CHIS33
CTYR34
CHIS35
CASN36
CSER37
CALA61
CASP62

site_idAC6
Number of Residues9
DetailsBINDING SITE FOR RESIDUE DX3 C 270
ChainResidue
CPHE97
CCSX168
CTYR174
CGLY205
CTRP221
CNAP269
CHOH334
CHOH534
CHOH535

site_idAC7
Number of Residues4
DetailsBINDING SITE FOR RESIDUE DTT C 271
ChainResidue
CPHE97
CCSX168
CPHE171
CHOH522

site_idAC8
Number of Residues27
DetailsBINDING SITE FOR RESIDUE NAP D 269
ChainResidue
DARG14
DILE15
DHIS35
DASN36
DSER37
DALA61
DASP62
DLEU63
DTHR64
DASN93
DALA94
DSER95
DTHR126
DCYS160
DASP161
DTYR174
DLYS178
DPRO204
DGLY205
DSER207
DLEU208
DDX3270
DHOH277
DHOH278
DHOH332
DHOH438
DHOH500

site_idAC9
Number of Residues13
DetailsBINDING SITE FOR RESIDUE DX3 D 270
ChainResidue
DARG14
DSER95
DPHE97
DASP161
DCSX168
DTYR174
DGLY205
DLEU208
DLEU209
DPRO210
DTRP221
DNAP269
DHOH657

Functional Information from PROSITE/UniProt
site_idPS00061
Number of Residues29
DetailsADH_SHORT Short-chain dehydrogenases/reductases family signature. DamvdqpcmaFslYNMGKHALvGLTqSAA
ChainResidueDetails
BASP161-ALA189
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
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 Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
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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