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4KVD

Crystal structure of Aspergillus terreus aristolochene synthase complexed with (4aS,7S)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolin-1-ium

Functional Information from GO Data
ChainGOidnamespacecontents
A0016829molecular_functionlyase activity
A0045483molecular_functionaristolochene synthase activity
A0046872molecular_functionmetal ion binding
B0016829molecular_functionlyase activity
B0045483molecular_functionaristolochene synthase activity
B0046872molecular_functionmetal ion binding
C0016829molecular_functionlyase activity
C0045483molecular_functionaristolochene synthase activity
C0046872molecular_functionmetal ion binding
D0016829molecular_functionlyase activity
D0045483molecular_functionaristolochene synthase activity
D0046872molecular_functionmetal ion binding
Functional Information from PDB Data
site_idAC1
Number of Residues19
DetailsBINDING SITE FOR RESIDUE POP A 401
ChainResidue
AASP84
AMG403
AMG404
A1SS408
AHOH668
AHOH685
AHOH686
AHOH687
AHOH688
AHOH689
AHOH691
AARG169
AASN213
ASER217
ALYS220
AGLU221
AARG308
ATYR309
AMG402

site_idAC2
Number of Residues8
DetailsBINDING SITE FOR RESIDUE MG A 402
ChainResidue
AASP84
APOP401
AMG404
AGOL405
AHOH688
AHOH689
AHOH690
AHOH691

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MG A 403
ChainResidue
AASN213
ASER217
AGLU221
APOP401
AHOH687

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG A 404
ChainResidue
AASP84
APOP401
AMG402
AHOH685
AHOH686
AHOH691

site_idAC5
Number of Residues9
DetailsBINDING SITE FOR RESIDUE GOL A 405
ChainResidue
AASP84
AGLU88
AGLN151
AARG156
AGLY232
AMG402
AHOH543
AHOH690
AHOH691

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE GOL A 406
ChainResidue
AARG56
ALEU301
CGLU127
CHOH613
CHOH697

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG A 407
ChainResidue
AHOH792
AHOH793
AHOH794
AHOH795
AHOH796
AHOH798

site_idAC8
Number of Residues7
DetailsBINDING SITE FOR RESIDUE 1SS A 408
ChainResidue
ALEU77
ALEU80
APHE81
APHE147
AVAL173
AASN213
APOP401

site_idAC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE 1SS B 401
ChainResidue
BLEU77
BLEU80
BPHE81
BVAL173
BLEU178
BPOP402

site_idBC1
Number of Residues18
DetailsBINDING SITE FOR RESIDUE POP B 402
ChainResidue
BASP84
BARG169
BASN213
BSER217
BLYS220
BGLU221
BARG308
BTYR309
B1SS401
BMG403
BMG404
BMG405
BHOH710
BHOH711
BHOH712
BHOH715
BHOH716
BHOH717

site_idBC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE MG B 403
ChainResidue
BASP84
BPOP402
BMG405
BHOH713
BHOH714
BHOH715
BHOH716

site_idBC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MG B 404
ChainResidue
BPOP402
BHOH710
BASN213
BSER217
BGLU221

site_idBC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG B 405
ChainResidue
BASP84
BPOP402
BMG403
BHOH711
BHOH716
BHOH717

site_idBC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GOL B 406
ChainResidue
BGLY108
BTYR123
BGLU127
BHOH620

site_idBC6
Number of Residues16
DetailsBINDING SITE FOR RESIDUE POP C 401
ChainResidue
CASP84
CARG169
CASN213
CSER217
CLYS220
CGLU221
CARG308
CTYR309
CMG402
CMG403
CMG404
C1SS406
CHOH617
CHOH634
CHOH635
CHOH638

site_idBC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE MG C 402
ChainResidue
CASP84
CPOP401
CMG404
CHOH636
CHOH637
CHOH638
CHOH639

site_idBC8
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MG C 403
ChainResidue
CASN213
CSER217
CGLU221
CPOP401
CHOH642

site_idBC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG C 404
ChainResidue
CASP84
CPOP401
CMG402
CHOH634
CHOH635
CHOH637

site_idCC1
Number of Residues7
DetailsBINDING SITE FOR RESIDUE GOL C 405
ChainResidue
BARG107
BGLU142
BARG149
BHOH673
CARG197
CLEU275
CHOH675

site_idCC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE 1SS C 406
ChainResidue
CLEU77
CLEU80
CPHE81
CVAL173
CASN213
CPOP401

site_idCC3
Number of Residues17
DetailsBINDING SITE FOR RESIDUE POP D 401
ChainResidue
DASP84
DARG169
DASN213
DSER217
DLYS220
DGLU221
DARG308
DTYR309
DMG402
DMG403
DMG404
D1SS405
DHOH590
DHOH598
DHOH601
DHOH603
DHOH636

site_idCC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE MG D 402
ChainResidue
DASP84
DPOP401
DMG404
DHOH599
DHOH600
DHOH601
DHOH603

site_idCC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MG D 403
ChainResidue
DASN213
DSER217
DGLU221
DPOP401
DHOH602

site_idCC6
Number of Residues7
DetailsBINDING SITE FOR RESIDUE MG D 404
ChainResidue
DASP84
DGLU88
DPOP401
DMG402
DHOH598
DHOH603
DHOH636

site_idCC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE 1SS D 405
ChainResidue
DTYR61
DLEU77
DLEU80
DPHE81
DVAL173
DASN213
DPOP401

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues16
DetailsBINDING: BINDING => ECO:0000269|PubMed:17261032, ECO:0000269|PubMed:18385128
ChainResidueDetails
AASP84
CASN213
CSER217
CGLU221
DASP84
DASN213
DSER217
DGLU221
AASN213
ASER217
AGLU221
BASP84
BASN213
BSER217
BGLU221
CASP84

site_idSWS_FT_FI2
Number of Residues8
DetailsBINDING: BINDING => ECO:0000269|PubMed:18385128
ChainResidueDetails
AARG169
ALYS220
BARG169
BLYS220
CARG169
CLYS220
DARG169
DLYS220

site_idSWS_FT_FI3
Number of Residues4
DetailsBINDING:
ChainResidueDetails
AARG308
BARG308
CARG308
DARG308

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PDB entries from 2024-09-25

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