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6CR2

Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide

Functional Information from GO Data
ChainGOidnamespacecontents
A0004497molecular_functionmonooxygenase activity
A0005506molecular_functioniron ion binding
A0016705molecular_functionoxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
A0020037molecular_functionheme binding
B0004497molecular_functionmonooxygenase activity
B0005506molecular_functioniron ion binding
B0016705molecular_functionoxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
B0020037molecular_functionheme binding
Functional Information from PDB Data
site_idAC1
Number of Residues18
Detailsbinding site for residue HEM A 601
ChainResidue
ATYR122
APRO455
APHE456
AGLY457
AHIS461
ACYS463
AGLY465
AALA469
ALFV602
AHOH701
ATYR136
ALYS147
ALEU304
ASER311
APRO372
AILE373
AILE376
AARG378

site_idAC2
Number of Residues11
Detailsbinding site for residue LFV A 602
ChainResidue
AVAL121
ATYR122
APHE130
APHE229
APHE234
AALA303
AMET306
AALA307
ALEU503
APHE504
AHEM601

site_idAC3
Number of Residues15
Detailsbinding site for residue HEM B 601
ChainResidue
BTYR136
BLYS147
BLEU304
BSER311
BPRO372
BILE373
BILE376
BARG378
BPRO455
BPHE456
BGLY457
BHIS461
BCYS463
BGLY465
BLFV602

site_idAC4
Number of Residues15
Detailsbinding site for residue LFV B 602
ChainResidue
BVAL121
BTYR122
BPRO124
BLEU125
BPHE130
BPHE229
BASN233
BPHE234
BMET235
BPRO237
BTRP238
BALA303
BMET306
BALA307
BHEM601

Functional Information from PROSITE/UniProt
site_idPS00086
Number of Residues10
DetailsCYTOCHROME_P450 Cytochrome P450 cysteine heme-iron ligand signature. FGaGRHRCIG
ChainResidueDetails
APHE456-GLY465

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues2
DetailsBINDING: axial binding residue => ECO:0007744|PDB:4UYL, ECO:0007744|PDB:4UYM, ECO:0007744|PDB:5FRB
ChainResidueDetails
ACYS463
BCYS463

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PDB entries from 2024-09-11

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