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4M5K

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 Residues25
DetailsBINDING SITE FOR RESIDUE APC A 301
ChainResidue
AGLN74
ALEU111
ATHR112
AHIS115
ATYR116
AARG121
AGLN145
AHIS148
ACA302
ACA303
AGOL306
AARG82
AHOH404
AHOH407
AHOH436
AHOH486
AHOH520
AHOH525
AARG84
ATRP89
AARG92
AASP95
AASP97
AILE98
AARG110

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CA A 302
ChainResidue
AASP95
AASP97
AAPC301
AHOH436
AHOH439

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CA A 303
ChainResidue
AASP95
AASP97
AAPC301
AHOH407
AHOH409

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CA A 304
ChainResidue
AGLY26
AILE28
ASER31
AHOH430
AHOH443
AHOH448

site_idAC5
Number of Residues13
DetailsBINDING SITE FOR RESIDUE YH3 A 305
ChainResidue
ATHR42
APRO43
APRO44
ALEU45
ATYR53
AASN55
ATRP89
AASP117
AARG121
APHE123
AHOH439
AHOH440
AHOH566

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE GOL A 306
ChainResidue
AHIS115
ATYR116
AAPC301
AHOH407
AHOH421

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

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PDB entries from 2024-07-31

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