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5G57

Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-001

Functional Information from GO Data
ChainGOidnamespacecontents
A0004114molecular_function3',5'-cyclic-nucleotide phosphodiesterase activity
A0007165biological_processsignal transduction
A0008081molecular_functionphosphoric diester hydrolase activity
B0004114molecular_function3',5'-cyclic-nucleotide phosphodiesterase activity
B0007165biological_processsignal transduction
B0008081molecular_functionphosphoric diester hydrolase activity
Functional Information from PDB Data
site_idAC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ZN A 1919
ChainResidue
AHIS673
AHIS709
AASP710
AASP822
AHOH2070
AHOH2090

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG A 1920
ChainResidue
AHOH2090
AHOH2091
AHOH2113
AASP710
AHOH2069
AHOH2089

site_idAC3
Number of Residues2
DetailsBINDING SITE FOR RESIDUE FMT A 1921
ChainResidue
AGLU768
AGOL1925

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE FMT A 1922
ChainResidue
AGLU765
AALA767
AGLU768
AHOH2123
AHOH2124

site_idAC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GOL A 1923
ChainResidue
ALEU598
ACYS600
AARG634
AHOH2268

site_idAC6
Number of Residues9
DetailsBINDING SITE FOR RESIDUE GOL A 1924
ChainResidue
ATHR695
AGLU696
ALEU697
AGLU768
AGOL1925
AHOH2269
BASN689
BTYR691
BGLU692

site_idAC7
Number of Residues8
DetailsBINDING SITE FOR RESIDUE GOL A 1925
ChainResidue
ALYS644
AGLU696
AFMT1921
AGOL1924
AHOH2270
BTYR686
BTYR691
BHOH2071

site_idAC8
Number of Residues9
DetailsBINDING SITE FOR RESIDUE GOL A 1926
ChainResidue
AASN717
ASER719
ALYS723
AGLN847
AGLU851
AGLU857
AVAL858
ALEU859
APHE862

site_idAC9
Number of Residues9
DetailsBINDING SITE FOR RESIDUE PEG A 1927
ChainResidue
AGLY688
AASN689
AVAL690
ALYS693
ALEU894
AGLN895
AGLY896
AHOH2086
AHOH2271

site_idBC1
Number of Residues8
DetailsBINDING SITE FOR RESIDUE GAI A 1928
ChainResidue
ALEU753
ASER754
AASP759
AASP762
AARG769
ALEU915
AHOH2206
AHOH2260

site_idBC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE GAI A 1929
ChainResidue
ASER798
AALA799
AASP801
ASER804
APHE809
AHOH2272

site_idBC3
Number of Residues2
DetailsBINDING SITE FOR RESIDUE GAI A 1930
ChainResidue
AVAL610
ATRP899

site_idBC4
Number of Residues9
DetailsBINDING SITE FOR RESIDUE 6M5 A 1931
ChainResidue
AMET785
AASN825
AALA837
AGLY873
AGLN874
APHE880
AHOH2133
AHOH2170
AHOH2273

site_idBC5
Number of Residues15
DetailsBINDING SITE FOR RESIDUE 6M5 B 1918
ChainResidue
BMET785
BASP822
BASN825
BVAL840
BLEU859
BMET861
BPHE862
BGLY873
BGLN874
BASP879
BPHE880
BHOH2096
BHOH2143
BHOH2201
BHOH2221

site_idBC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE ZN B 1919
ChainResidue
BHIS709
BASP710
BASP822
BHOH2064
BHOH2085
BHIS673

site_idBC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG B 1920
ChainResidue
BASP710
BHOH2065
BHOH2084
BHOH2085
BHOH2086
BHOH2115

site_idBC8
Number of Residues2
DetailsBINDING SITE FOR RESIDUE GAI B 1921
ChainResidue
BVAL610
BHOH2016

site_idBC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE GOL B 1922
ChainResidue
ATYR691
ALEU694
BTYR691
BLEU694
BHOH2075
BHOH2081

site_idCC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE GOL B 1923
ChainResidue
BGLY688
BASN689
BLEU894
BGLN895
BGLY896

site_idCC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GOL B 1924
ChainResidue
BLEU625
BARG660
BTYR663
BHOH2056

site_idCC3
Number of Residues9
DetailsBINDING SITE FOR RESIDUE GOL B 1925
ChainResidue
ATYR686
AASN689
ATYR691
AHOH2077
AHOH2081
BLYS644
BGLU696
BHOH2080
BHOH2222

site_idCC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE GAI B 1926
ChainResidue
BARG664
BASP712
BMET714
BTYR721
BHIS744
BHOH2223

site_idCC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GAI B 1927
ChainResidue
BASP762
BLEU764
BGLU765
BARG769

site_idCC6
Number of Residues2
DetailsBINDING SITE FOR RESIDUE GAI B 1928
ChainResidue
ALYS644
BGLY638

Functional Information from PROSITE/UniProt
site_idPS00126
Number of Residues12
DetailsPDEASE_I_1 3'5'-cyclic nucleotide phosphodiesterase domain signature. HDLdHmGlnNsF
ChainResidueDetails
AHIS709-PHE720

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PDB entries from 2024-07-24

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