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4M5I

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

Functional Information from GO Data
ChainGOidnamespacecontents
A0000166molecular_functionnucleotide binding
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
A0016310biological_processphosphorylation
A0016740molecular_functiontransferase activity
A0046654biological_processtetrahydrofolate biosynthetic process
A0046656biological_processfolic acid biosynthetic process
Functional Information from PDB Data
site_idAC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CA A 201
ChainResidue
AASP95
AASP97
AAPC204
AHOH309
AHOH311

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CA A 202
ChainResidue
AHOH353
AASP95
AASP97
AAPC204
AHOH346

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CA A 203
ChainResidue
AGLY26
AILE28
ASER31
AHOH324
AHOH340
AHOH352

site_idAC4
Number of Residues26
DetailsBINDING SITE FOR RESIDUE APC A 204
ChainResidue
AGLN74
AARG82
AARG84
ATRP89
AARG92
AASP95
AASP97
AILE98
AARG110
ALEU111
ATHR112
AHIS115
ATYR116
AARG121
AGLN145
AHIS148
ACA201
ACA202
AHOH305
AHOH309
AHOH404
AHOH415
AHOH423
AHOH472
AHOH487
AHOH488

site_idAC5
Number of Residues11
DetailsBINDING SITE FOR RESIDUE YH6 A 205
ChainResidue
ATHR42
APRO43
APRO44
ALEU45
ATYR53
AASN55
ATRP89
AARG121
APHE123
AHOH327
AHOH353

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CL A 206
ChainResidue
ALEU64
AALA65
AGLU68
AHOH391
AHOH477

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

217705

건을2024-03-27부터공개중

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