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4M5M

The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase

Functional Information from GO Data
ChainGOidnamespacecontents
A0000287molecular_functionmagnesium ion binding
A0003848molecular_function2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase activity
A0005524molecular_functionATP binding
A0009396biological_processfolic acid-containing compound biosynthetic process
A0016301molecular_functionkinase activity
A0046654biological_processtetrahydrofolate biosynthetic process
A0046656biological_processfolic acid biosynthetic process
Functional Information from PDB Data
site_idAC1
Number of Residues9
DetailsBINDING SITE FOR RESIDUE DX4 A 401
ChainResidue
ATHR42
APRO43
APRO44
ALEU45
ATYR53
AASN55
ATRP89
APHE123
AHOH502

site_idAC2
Number of Residues26
DetailsBINDING SITE FOR RESIDUE APC A 402
ChainResidue
AGLN74
AARG82
AARG84
ATRP89
AARG92
AASP95
AASP97
AILE98
AARG110
ALEU111
ATHR112
AHIS115
ATYR116
AARG121
AGLN145
AHIS148
ACA403
ACA404
AGOL406
AGOL407
AHOH502
AHOH524
AHOH526
AHOH538
AHOH578
AHOH609

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CA A 403
ChainResidue
AASP95
AASP97
AAPC402
AHOH524
AHOH525

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CA A 404
ChainResidue
AASP95
AASP97
AAPC402
AHOH501
AHOH502

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CA A 405
ChainResidue
AGLY26
AILE28
ASER31
AHOH549
AHOH584
AHOH585

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE GOL A 406
ChainResidue
AARG88
ATRP89
AAPC402
AGOL407
AHOH636

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE GOL A 407
ChainResidue
AHIS115
ATYR116
AAPC402
AGOL406
AHOH524
AHOH541

Functional Information from PROSITE/UniProt
site_idPS00794
Number of Residues12
DetailsHPPK 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase signature. RwGPRtlDLDIM
ChainResidueDetails
AARG88-MET99

Catalytic Information from CSA
site_idMCSA1
Number of Residues4
DetailsM-CSA 151
ChainResidueDetails
AARG82electrostatic stabiliser, hydrogen bond donor
AARG92electrostatic stabiliser, hydrogen bond donor
AASP95metal ligand
AASP97metal ligand

223166

PDB entries from 2024-07-31

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