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2Y1O

Dual-target Inhibitor of MurD and MurE Ligases: Design, Synthesis and Binding Mode Studies

Functional Information from GO Data
ChainGOidnamespacecontents
A0005515molecular_functionprotein binding
A0005524molecular_functionATP binding
A0005737cellular_componentcytoplasm
A0008360biological_processregulation of cell shape
A0008764molecular_functionUDP-N-acetylmuramoylalanine-D-glutamate ligase activity
A0009058biological_processbiosynthetic process
A0009252biological_processpeptidoglycan biosynthetic process
A0016874molecular_functionligase activity
A0016881molecular_functionacid-amino acid ligase activity
A0042802molecular_functionidentical protein binding
A0051301biological_processcell division
A0071555biological_processcell wall organization
Functional Information from PDB Data
site_idAC1
Number of Residues24
DetailsBINDING SITE FOR RESIDUE T26 A 500
ChainResidue
AILE11
AALA414
ASER415
AASN421
APHE422
ADMS600
ADMS603
ASO41444
AHOH2402
AHOH2403
AHOH2404
AASP35
AHOH2405
AHOH2406
AHOH2407
AHOH2408
AHOH2409
ATHR36
AARG37
ASER71
AILE139
APHE161
AHIS183
ALYS319

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE DMS A 600
ChainResidue
AGLY73
AARG186
ALEU416
AT26500
AHOH2409

site_idAC3
Number of Residues7
DetailsBINDING SITE FOR RESIDUE DMS A 601
ChainResidue
ALEU163
ATHR166
ASER167
ASER168
ALEU169
AARG200
AGLU203

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE DMS A 603
ChainResidue
APRO72
ASER159
AGLN162
AT26500
AHOH2180

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE DMS A 604
ChainResidue
AASN7
AALA64
AHIS309
AASN310
AHOH2094
AHOH2410

site_idAC6
Number of Residues9
DetailsBINDING SITE FOR RESIDUE SO4 A 1441
ChainResidue
AASN113
AGLY114
ALYS115
ASER116
ATHR117
AARG302
ALYS319
AHOH2411
AHOH2412

site_idAC7
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1442
ChainResidue
AHIS309
AASN310
ASER438
AHIS439

site_idAC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1444
ChainResidue
AGLY14
ALEU15
ATHR16
AILE139
AT26500
AHOH2413

site_idAC9
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1445
ChainResidue
AARG37
AMET38
AGLN170
AHOH2415

Functional Information from PROSITE/UniProt
site_idPS00012
Number of Residues16
DetailsPHOSPHOPANTETHEINE Phosphopantetheine attachment site. GSNGKSTVTTLVGEMA
ChainResidueDetails
AGLY111-ALA126

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues1
DetailsBINDING: BINDING => ECO:0000255
ChainResidueDetails
AGLY111

Catalytic Information from CSA
site_idMCSA1
Number of Residues3
DetailsM-CSA 317
ChainResidueDetails
ALYS115activator, attractive charge-charge interaction, electrostatic stabiliser, hydrogen bond donor, increase electrophilicity
AASN138electrostatic stabiliser, hydrogen bond donor, steric role
AHIS183hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, steric role

222415

PDB entries from 2024-07-10

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