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4M5H

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 Residues27
DetailsBINDING SITE FOR RESIDUE APC A 301
ChainResidue
ALEU70
AARG110
ALEU111
ATHR112
AHIS115
ATYR116
AARG121
AGLN145
AHIS148
AYH2302
ACA303
AGLN74
ACA304
AHOH402
AHOH412
AHOH457
AHOH470
AHOH526
AHOH530
AHOH568
AARG82
AARG84
ATRP89
AARG92
AASP95
AASP97
AILE98

site_idAC2
Number of Residues14
DetailsBINDING SITE FOR RESIDUE YH2 A 302
ChainResidue
ATHR42
APRO43
APRO44
ALEU45
AGLY46
ATYR53
AASN55
ATRP89
AARG121
APHE123
AAPC301
AHOH413
AHOH428
AHOH580

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CA A 303
ChainResidue
AASP95
AASP97
AAPC301
AHOH406
AHOH412

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CA A 304
ChainResidue
AASP95
AASP97
AAPC301
AHOH428
AHOH580

site_idAC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CA A 305
ChainResidue
AASP49
AGLU87
AHOH484
AHOH584
AHOH585

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CA A 306
ChainResidue
AGLY26
AILE28
ASER31
AHOH450
AHOH472
AHOH478

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CL A 307
ChainResidue
ASER13
APRO14
ALEU15
AHOH494
AHOH547

site_idAC8
Number of Residues4
DetailsBINDING SITE FOR RESIDUE CL A 308
ChainResidue
ALYS119
AASP139
AHOH468
AHOH503

site_idAC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CL A 309
ChainResidue
AARG82
AVAL83
AARG92
ATHR93
AHOH508
AHOH628

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

221716

PDB entries from 2024-06-26

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