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4EMW

Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor EtVC-CoA

Functional Information from GO Data
ChainGOidnamespacecontents
A0003756molecular_functionprotein disulfide isomerase activity
A0016491molecular_functionoxidoreductase activity
A0050451molecular_functionCoA-disulfide reductase (NADPH) activity
A0050660molecular_functionflavin adenine dinucleotide binding
A0050661molecular_functionNADP binding
B0003756molecular_functionprotein disulfide isomerase activity
B0016491molecular_functionoxidoreductase activity
B0050451molecular_functionCoA-disulfide reductase (NADPH) activity
B0050660molecular_functionflavin adenine dinucleotide binding
B0050661molecular_functionNADP binding
Functional Information from PDB Data
site_idAC1
Number of Residues38
DetailsBINDING SITE FOR RESIDUE FAD A 501
ChainResidue
AVAL7
AASN42
ACYS43
AHIS79
AVAL81
ASER112
APRO113
AGLY114
AARG131
ATYR158
AASN242
AGLY8
APHE245
AGLY276
AASP277
APRO293
ALEU294
AALA295
ACAJ503
AHOH603
AHOH611
AHOH618
AVAL10
AHOH620
AHOH626
AHOH628
AHOH648
AHOH668
AHOH679
BTYR419
BALA420
BPRO421
AALA11
AGLY12
APHE32
AGLU33
ALYS34
AASP35

site_idAC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE MG A 502
ChainResidue
AHOH688
BMG502
BHOH713
BHOH715

site_idAC3
Number of Residues21
DetailsBINDING SITE FOR RESIDUE CAJ A 503
ChainResidue
AALA11
ATHR15
ASER18
AGLN19
AARG22
ASER39
AALA41
AASN42
ACYS43
ALYS71
AALA295
AHIS299
AFAD501
AHOH601
AHOH698
BTYR361
BTYR419
BPRO426
BLYS427
BMET432
BTYR435

site_idAC4
Number of Residues36
DetailsBINDING SITE FOR RESIDUE FAD B 501
ChainResidue
ATYR419
AALA420
BVAL7
BGLY8
BVAL10
BALA11
BGLY12
BPHE32
BGLU33
BLYS34
BASP35
BASN42
BCYS43
BHIS79
BGLU80
BVAL81
BSER112
BPRO113
BGLY114
BARG131
BTYR158
BASN242
BPHE245
BGLY276
BASP277
BPRO293
BLEU294
BALA295
BCAJ504
BHOH601
BHOH605
BHOH609
BHOH613
BHOH628
BHOH654
BHOH657

site_idAC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MG B 502
ChainResidue
AILE84
AASN85
AASP86
AMG502
AHOH688

site_idAC6
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL B 503
ChainResidue
BHOH704

site_idAC7
Number of Residues21
DetailsBINDING SITE FOR RESIDUE CAJ B 504
ChainResidue
ATYR419
APRO426
ALYS427
AMET432
ATYR435
BVAL10
BALA11
BALA14
BTHR15
BSER18
BGLN19
BARG22
BSER39
BPHE40
BALA41
BASN42
BCYS43
BLYS71
BALA295
BHIS299
BFAD501

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues2
DetailsACT_SITE: Redox-active => ECO:0000255|HAMAP-Rule:MF_01608
ChainResidueDetails
ACYS43
BCYS43

site_idSWS_FT_FI2
Number of Residues24
DetailsBINDING: BINDING => ECO:0000255|HAMAP-Rule:MF_01608
ChainResidueDetails
AGLN19
AARG22
ASER39
AASN42
ALYS71
AVAL151
ATHR267
AHIS299
ATYR419
ALYS427
BGLY8
BTHR15
BGLN19
BARG22
BSER39
BASN42
BLYS71
BVAL151
BTHR267
BHIS299
BTYR419
BLYS427
AGLY8
ATHR15

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PDB entries from 2024-05-15

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