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4M5N

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
B0000287molecular_functionmagnesium ion binding
B0003848molecular_function2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase activity
B0005524molecular_functionATP binding
B0009396biological_processfolic acid-containing compound biosynthetic process
B0016301molecular_functionkinase activity
B0046654biological_processtetrahydrofolate biosynthetic process
B0046656biological_processfolic acid biosynthetic process
Functional Information from PDB Data
site_idAC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG A 501
ChainResidue
AASP95
AASP97
AMG502
AAPC503
AHOH603
AHOH604

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG A 502
ChainResidue
AAPC503
AHOH601
AHOH602
AASP95
AASP97
AMG501

site_idAC3
Number of Residues28
DetailsBINDING SITE FOR RESIDUE APC A 503
ChainResidue
AGLN74
AARG82
AARG88
AARG92
AASP95
AASP97
AILE98
AARG110
ALEU111
ATHR112
AHIS115
ATYR116
AARG121
AMG501
AMG502
AHOH601
AHOH602
AHOH603
AHOH604
AHOH605
AHOH606
AHOH608
AHOH609
AHOH610
AHOH614
AHOH688
AHOH689
AHOH740

site_idAC4
Number of Residues11
DetailsBINDING SITE FOR RESIDUE YH7 A 504
ChainResidue
ATHR42
APRO43
APRO44
ALEU45
ATYR53
AASN55
ATRP89
AARG92
AASP95
APHE123
AHOH615

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG B 201
ChainResidue
BASP95
BASP97
BMG202
BAPC203
BHOH341
BHOH342

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG B 202
ChainResidue
BASP95
BASP97
BMG201
BAPC203
BHOH309
BHOH373

site_idAC7
Number of Residues24
DetailsBINDING SITE FOR RESIDUE APC B 203
ChainResidue
BGLN74
BARG82
BARG88
BARG92
BASP95
BASP97
BILE98
BARG110
BLEU111
BTHR112
BHIS115
BTYR116
BARG121
BMG201
BMG202
BHOH307
BHOH308
BHOH309
BHOH310
BHOH314
BHOH342
BHOH373
BHOH374
BHOH376

site_idAC8
Number of Residues11
DetailsBINDING SITE FOR RESIDUE YH7 B 204
ChainResidue
BTHR42
BPRO43
BPRO44
BLEU45
BTYR53
BASN55
BTRP89
BARG92
BASP95
BPHE123
BHOH343

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

site_idMCSA2
Number of Residues4
DetailsM-CSA 151
ChainResidueDetails
BARG82electrostatic stabiliser, hydrogen bond donor
BARG92electrostatic stabiliser, hydrogen bond donor
BASP95metal ligand
BASP97metal ligand

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PDB entries from 2024-06-26

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