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2C2S

Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-(1-o-carboranylmethyl)-6-methylpyrimidine, A novel boron containing, nonclassical Antifolate

Functional Information from GO Data
ChainGOidnamespacecontents
A0000900molecular_functionmRNA regulatory element binding translation repressor activity
A0003723molecular_functionRNA binding
A0003729molecular_functionmRNA binding
A0004146molecular_functiondihydrofolate reductase activity
A0005542molecular_functionfolic acid binding
A0005737cellular_componentcytoplasm
A0005739cellular_componentmitochondrion
A0005829cellular_componentcytosol
A0006545biological_processglycine biosynthetic process
A0006729biological_processtetrahydrobiopterin biosynthetic process
A0006730biological_processone-carbon metabolic process
A0008144molecular_functionobsolete drug binding
A0016491molecular_functionoxidoreductase activity
A0017148biological_processnegative regulation of translation
A0031103biological_processaxon regeneration
A0031427biological_processresponse to methotrexate
A0046452biological_processdihydrofolate metabolic process
A0046653biological_processtetrahydrofolate metabolic process
A0046654biological_processtetrahydrofolate biosynthetic process
A0046655biological_processfolic acid metabolic process
A0050661molecular_functionNADP binding
A0051000biological_processpositive regulation of nitric-oxide synthase activity
A0070402molecular_functionNADPH binding
A1990825molecular_functionsequence-specific mRNA binding
A2000121biological_processregulation of removal of superoxide radicals
B0000900molecular_functionmRNA regulatory element binding translation repressor activity
B0003723molecular_functionRNA binding
B0003729molecular_functionmRNA binding
B0004146molecular_functiondihydrofolate reductase activity
B0005542molecular_functionfolic acid binding
B0005737cellular_componentcytoplasm
B0005739cellular_componentmitochondrion
B0005829cellular_componentcytosol
B0006545biological_processglycine biosynthetic process
B0006729biological_processtetrahydrobiopterin biosynthetic process
B0006730biological_processone-carbon metabolic process
B0008144molecular_functionobsolete drug binding
B0016491molecular_functionoxidoreductase activity
B0017148biological_processnegative regulation of translation
B0031103biological_processaxon regeneration
B0031427biological_processresponse to methotrexate
B0046452biological_processdihydrofolate metabolic process
B0046653biological_processtetrahydrofolate metabolic process
B0046654biological_processtetrahydrofolate biosynthetic process
B0046655biological_processfolic acid metabolic process
B0050661molecular_functionNADP binding
B0051000biological_processpositive regulation of nitric-oxide synthase activity
B0070402molecular_functionNADPH binding
B1990825molecular_functionsequence-specific mRNA binding
B2000121biological_processregulation of removal of superoxide radicals
Functional Information from PDB Data
site_idAC1
Number of Residues31
DetailsBINDING SITE FOR RESIDUE NDP A1187
ChainResidue
AVAL8
ALYS55
ATHR56
ALEU75
ASER76
AARG77
AGLU78
AARG91
AVAL115
AGLY116
AGLY117
AALA9
ASER118
ASER119
AVAL120
ATYR121
AGLU123
ATHR146
A34B1188
AHOH2179
AHOH2199
AHOH2266
AILE16
AHOH2267
AHOH2268
AGLY17
AGLY20
AASP21
ALEU22
AGLY53
ALYS54

site_idAC2
Number of Residues9
DetailsBINDING SITE FOR RESIDUE 34B A1188
ChainResidue
AILE7
AVAL8
AALA9
ALEU22
AGLU30
APHE34
AVAL115
ATYR121
ANDP1187

site_idAC3
Number of Residues31
DetailsBINDING SITE FOR RESIDUE NDP B1187
ChainResidue
BVAL8
BALA9
BILE16
BGLY17
BGLY20
BASP21
BGLY53
BLYS54
BLYS55
BTHR56
BLEU75
BSER76
BARG77
BGLU78
BARG91
BVAL115
BGLY117
BSER118
BSER119
BVAL120
BTYR121
BGLU123
BTHR146
B34B1188
BHOH2195
BHOH2219
BHOH2220
BHOH2283
BHOH2284
BHOH2285
BHOH2286

site_idAC4
Number of Residues8
DetailsBINDING SITE FOR RESIDUE 34B B1188
ChainResidue
BILE7
BVAL8
BALA9
BGLU30
BPHE34
BVAL115
BTYR121
BNDP1187

site_idAC5
Number of Residues7
DetailsBINDING SITE FOR RESIDUE GOL B1189
ChainResidue
BLEU166
BASP168
BVAL169
BHOH2251
BHOH2258
BHOH2287
BHOH2288

Functional Information from PROSITE/UniProt
site_idPS00075
Number of Residues24
DetailsDHFR_1 Dihydrofolate reductase (DHFR) domain signature. GIGkngdLPWpplrnEfryFqrmT
ChainResidueDetails
AGLY15-THR38

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues10
DetailsBINDING: BINDING => ECO:0000269|PubMed:15039552, ECO:0000269|PubMed:16222560, ECO:0000269|PubMed:19478082
ChainResidueDetails
AVAL10
BGLY117
AILE16
ALYS55
AARG77
AGLY117
BVAL10
BILE16
BLYS55
BARG77

site_idSWS_FT_FI2
Number of Residues6
DetailsBINDING: BINDING => ECO:0000305|PubMed:2248959
ChainResidueDetails
APHE31
AARG65
AILE71
BPHE31
BARG65
BILE71

Catalytic Information from CSA
site_idMCSA1
Number of Residues2
DetailsM-CSA 490
ChainResidueDetails
APRO23electrostatic stabiliser
APHE31electrostatic stabiliser

site_idMCSA2
Number of Residues2
DetailsM-CSA 490
ChainResidueDetails
BPRO23electrostatic stabiliser
BPHE31electrostatic stabiliser

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PDB entries from 2024-04-24

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