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4EM3

Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor MeVS-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
AVAL159
AGLY8
APHE245
AGLY276
AASP277
APRO293
ALEU294
AALA295
ACA6507
AHOH605
AHOH607
AHOH620
AVAL10
AHOH626
AHOH651
AHOH727
AHOH736
AHOH834
AHOH835
BTYR419
BALA420
BPRO421
AALA11
AGLY12
APHE32
AGLU33
ALYS34
AASP35

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG A 502
ChainResidue
AGLU54
AHOH734
AHOH769
AHOH1001
AHOH1030
AHOH1048

site_idAC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE MG A 503
ChainResidue
AHOH731
AHOH958
AHOH994
BHOH805

site_idAC4
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 504
ChainResidue
AHOH1063

site_idAC5
Number of Residues23
DetailsBINDING SITE FOR RESIDUE CA6 A 507
ChainResidue
AVAL10
AALA14
ATHR15
ASER18
AGLN19
AARG22
ASER39
APHE40
AALA41
AASN42
ACYS43
AALA44
ALYS71
AHIS299
AFAD501
AHOH688
AHOH851
AHOH890
BTYR361
BTYR419
BLYS427
BMET432
BTYR435

site_idAC6
Number of Residues40
DetailsBINDING SITE FOR RESIDUE FAD B 501
ChainResidue
BALA295
BCA6509
BHOH608
BHOH610
BHOH619
BHOH638
BHOH656
BHOH685
BHOH695
BHOH804
BHOH815
BHOH835
BHOH1025
ATYR419
AALA420
APRO421
BVAL7
BGLY8
BVAL10
BALA11
BGLY12
BPHE32
BGLU33
BLYS34
BASP35
BASN42
BCYS43
BHIS79
BGLU80
BVAL81
BSER112
BPRO113
BGLY114
BARG131
BASN242
BPHE245
BGLY276
BASP277
BPRO293
BLEU294

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG B 502
ChainResidue
BHOH601
BHOH602
BHOH603
BHOH604
BHOH605
BHOH952

site_idAC8
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MG B 503
ChainResidue
BHOH715
BHOH809
BHOH949
BHOH950
BHOH986

site_idAC9
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL B 508
ChainResidue
BSER180

site_idBC1
Number of Residues28
DetailsBINDING SITE FOR RESIDUE CA6 B 509
ChainResidue
ATYR361
ATYR419
ALYS427
AMET432
ATYR435
BVAL10
BALA11
BALA14
BTHR15
BSER18
BGLN19
BARG22
BSER39
BPHE40
BALA41
BASN42
BCYS43
BALA44
BLYS71
BALA295
BHIS299
BFAD501
BHOH890
BHOH898
BHOH989
BHOH995
BHOH1004
BHOH1029

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
AGLY8
AHIS299
ATYR419
ALYS427
BGLY8
BTHR15
BGLN19
BARG22
BSER39
BASN42
BLYS71
ATHR15
BVAL151
BTHR267
BHIS299
BTYR419
BLYS427
AGLN19
AARG22
ASER39
AASN42
ALYS71
AVAL151
ATHR267

227111

PDB entries from 2024-11-06

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