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6CHL

Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile

Functional Information from GO Data
ChainGOidnamespacecontents
A0003824molecular_functioncatalytic activity
A0004595molecular_functionpantetheine-phosphate adenylyltransferase activity
A0005515molecular_functionprotein binding
A0005524molecular_functionATP binding
A0005737cellular_componentcytoplasm
A0009058biological_processbiosynthetic process
A0015937biological_processcoenzyme A biosynthetic process
A0016779molecular_functionnucleotidyltransferase activity
A0042802molecular_functionidentical protein binding
B0003824molecular_functioncatalytic activity
B0004595molecular_functionpantetheine-phosphate adenylyltransferase activity
B0005515molecular_functionprotein binding
B0005524molecular_functionATP binding
B0005737cellular_componentcytoplasm
B0009058biological_processbiosynthetic process
B0015937biological_processcoenzyme A biosynthetic process
B0016779molecular_functionnucleotidyltransferase activity
B0042802molecular_functionidentical protein binding
Functional Information from PDB Data
site_idAC1
Number of Residues17
Detailsbinding site for residue EXJ A 201
ChainResidue
AGLY9
ALEU102
AMET105
AASN106
AGLU134
ASO4204
AHOH312
AHOH325
AHOH352
AALA37
AALA38
ASER39
APHE70
ASER71
AASP72
ALEU73
AMET74

site_idAC2
Number of Residues6
Detailsbinding site for residue SO4 A 202
ChainResidue
ASER121
ALYS122
AHOH313
AHOH329
BHIS104
BARG107

site_idAC3
Number of Residues7
Detailsbinding site for residue SO4 A 203
ChainResidue
AHIS18
AARG91
ASER128
ASER129
AHOH304
AHOH337
AHOH350

site_idAC4
Number of Residues4
Detailsbinding site for residue SO4 A 204
ChainResidue
AMET74
ATYR98
AEXJ201
AHOH325

site_idAC5
Number of Residues19
Detailsbinding site for residue EXJ B 201
ChainResidue
BGLY9
BALA37
BALA38
BSER39
BPHE70
BSER71
BASP72
BLEU73
BMET74
BLEU102
BMET105
BASN106
BLEU131
BGLU134
BVAL135
BSO4202
BSO4204
BHOH302
BHOH371

site_idAC6
Number of Residues7
Detailsbinding site for residue SO4 B 202
ChainResidue
BSER39
BPRO40
BSER41
BGLU134
BARG137
BHIS138
BEXJ201

site_idAC7
Number of Residues7
Detailsbinding site for residue SO4 B 203
ChainResidue
BHIS18
BARG91
BSER128
BSER129
BHOH301
BHOH305
BHOH309

site_idAC8
Number of Residues7
Detailsbinding site for residue SO4 B 204
ChainResidue
BGLY9
BTHR10
BLYS42
BEXJ201
BDMS205
BHOH309
BHOH366

site_idAC9
Number of Residues5
Detailsbinding site for residue DMS B 205
ChainResidue
BTYR7
BPRO8
BARG88
BGLY89
BSO4204

site_idAD1
Number of Residues7
Detailsbinding site for residue SO4 B 206
ChainResidue
AHIS104
AARG107
BSER121
BLYS122
BHOH308
BHOH314
BHOH318

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues10
DetailsBINDING: BINDING => ECO:0000269|PubMed:11812124, ECO:0007744|PDB:1GN8
ChainResidueDetails
ATYR7
BTRP124
AHIS18
AGLY89
AGLU99
ATRP124
BTYR7
BHIS18
BGLY89
BGLU99

site_idSWS_FT_FI2
Number of Residues6
DetailsBINDING: BINDING => ECO:0000269|PubMed:11812124, ECO:0000269|PubMed:12837781, ECO:0007744|PDB:1H1T, ECO:0007744|PDB:1QJC
ChainResidueDetails
ATHR10
ALYS42
AMET74
BTHR10
BLYS42
BMET74

site_idSWS_FT_FI3
Number of Residues2
DetailsBINDING: BINDING => ECO:0000269|PubMed:11812124, ECO:0007744|PDB:1QJC
ChainResidueDetails
AARG88
BARG88

site_idSWS_FT_FI4
Number of Residues2
DetailsSITE: Transition state stabilizer => ECO:0000305|PubMed:11812124
ChainResidueDetails
AHIS18
BHIS18

Catalytic Information from CSA
site_idMCSA1
Number of Residues4
DetailsM-CSA 299
ChainResidueDetails
AHIS18electrostatic stabiliser, hydrogen bond donor
ALYS42attractive charge-charge interaction, electrostatic stabiliser
AARG91attractive charge-charge interaction, electrostatic stabiliser
ASER129electrostatic stabiliser, hydrogen bond donor

site_idMCSA2
Number of Residues4
DetailsM-CSA 299
ChainResidueDetails
BHIS18electrostatic stabiliser, hydrogen bond donor
BLYS42attractive charge-charge interaction, electrostatic stabiliser
BARG91attractive charge-charge interaction, electrostatic stabiliser
BSER129electrostatic stabiliser, hydrogen bond donor

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PDB entries from 2024-10-09

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