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3JQ7

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 6-phenylpteridine-2,4,7-triamine (DX2)

Replaces:  3BME
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 Residues35
DetailsBINDING SITE FOR RESIDUE NAP A 269
ChainResidue
ALYS13
ALEU63
ATHR64
AASN93
AALA94
ASER95
ATHR126
ALEU159
ACYS160
ATYR174
ALYS178
AARG14
APRO204
AGLY205
AVAL206
ASER207
ALEU208
ADX2271
AHOH284
AHOH288
AHOH334
AHOH342
AILE15
AHOH357
AHOH365
AHOH397
AHOH399
AHOH437
AHOH438
ATYR34
AHIS35
AASN36
ASER37
AALA61
AASP62

site_idAC2
Number of Residues11
DetailsBINDING SITE FOR RESIDUE DX2 A 271
ChainResidue
AARG14
ASER95
APHE97
ATYR174
AVAL206
ALEU208
ALEU209
APRO210
ANAP269
AHOH365
AHOH440

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT A 270
ChainResidue
ALYS13
AARG14
AARG17
AHOH297
AHOH400

site_idAC4
Number of Residues33
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
BDX2271
BDTT272
BHOH423
BHOH428
BHOH451
BHOH466
BHOH470
BHOH489
BHOH532
BHOH533
BHOH535

site_idAC5
Number of Residues10
DetailsBINDING SITE FOR RESIDUE DX2 B 271
ChainResidue
BARG14
BSER95
BPHE97
BTYR174
BLEU208
BLEU209
BPRO210
BNAP269
BDTT272
BHOH499

site_idAC6
Number of Residues10
DetailsBINDING SITE FOR RESIDUE DTT B 272
ChainResidue
BGLY205
BTRP221
BNAP269
BDX2271
BHOH500
BPHE97
BASP161
BMET163
BCYS168
BTYR174

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ACT B 270
ChainResidue
BTYR34
BVAL58
CVAL57
CVAL58
CHOH372
CHOH373

site_idAC8
Number of Residues29
DetailsBINDING SITE FOR RESIDUE NAP C 269
ChainResidue
CARG14
CILE15
CTYR34
CHIS35
CASN36
CSER37
CASP62
CLEU63
CTHR64
CASN93
CALA94
CSER95
CTHR126
CLEU159
CCYS160
CASP161
CTYR174
CLYS178
CPRO204
CGLY205
CVAL206
CSER207
CLEU208
CDX2270
CHOH287
CHOH290
CHOH329
CHOH356
CHOH390

site_idAC9
Number of Residues11
DetailsBINDING SITE FOR RESIDUE DX2 C 270
ChainResidue
CARG14
CSER95
CPHE97
CASP161
CTYR174
CVAL206
CLEU208
CLEU209
CPRO210
CNAP269
CHOH398

site_idBC1
Number of Residues30
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
DDX2270
DHOH279
DHOH295
DHOH319
DHOH325
DHOH331
DHOH338

site_idBC2
Number of Residues9
DetailsBINDING SITE FOR RESIDUE DX2 D 270
ChainResidue
DARG14
DSER95
DPHE97
DTYR174
DLEU208
DLEU209
DPRO210
DNAP269
DHOH346

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
CPHE171
CLYS178

site_idCSA11
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DPHE171
DLYS178

site_idCSA12
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BPHE171
BLYS178

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
CASP165

site_idCSA3
Number of Residues1
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DASP165

site_idCSA4
Number of Residues1
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BASP165

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
CTYR174
CLYS178

site_idCSA7
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DSER152
DTYR174
DLYS178

site_idCSA8
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BTYR174
BLYS178

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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