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4C27

Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-2-fluoro-4-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)benzamide

Functional Information from GO Data
ChainGOidnamespacecontents
A0004497molecular_functionmonooxygenase activity
A0005506molecular_functioniron ion binding
A0008398molecular_functionsterol 14-demethylase activity
A0016020cellular_componentmembrane
A0016126biological_processsterol biosynthetic process
A0016705molecular_functionoxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
A0020037molecular_functionheme binding
A0046872molecular_functionmetal ion binding
B0004497molecular_functionmonooxygenase activity
B0005506molecular_functioniron ion binding
B0008398molecular_functionsterol 14-demethylase activity
B0016020cellular_componentmembrane
B0016126biological_processsterol biosynthetic process
B0016705molecular_functionoxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
B0020037molecular_functionheme binding
B0046872molecular_functionmetal ion binding
Functional Information from PDB Data
site_idAC1
Number of Residues21
DetailsBINDING SITE FOR RESIDUE HEM A 1450
ChainResidue
ATYR116
AARG361
AGLY414
APHE415
AGLY416
AHIS420
ALYS421
ACYS422
AILE423
AGLY424
A26N1460
AARG124
AHOH2055
AHOH2219
ALEU127
ALEU134
AALA288
AALA291
ATHR295
ATHR299
ALEU356

site_idAC2
Number of Residues16
DetailsBINDING SITE FOR RESIDUE 26N A 1460
ChainResidue
AILE45
APHE48
AGLY49
AMET106
APHE110
ATYR116
APRO210
APHE214
AALA291
AMET460
AVAL461
AHEM1450
AHOH2116
BARG220
BLEU221
BPRO222

site_idAC3
Number of Residues22
DetailsBINDING SITE FOR RESIDUE HEM B 1450
ChainResidue
BTYR103
BTYR116
BARG124
BLEU134
BALA288
BALA291
BGLY292
BTHR295
BSER296
BLEU356
BVAL359
BARG361
BGLY414
BPHE415
BGLY416
BHIS420
BCYS422
BILE423
BGLY424
BALA428
B26N1460
BHOH2155

site_idAC4
Number of Residues19
DetailsBINDING SITE FOR RESIDUE 26N B 1460
ChainResidue
AARG220
ALEU221
APRO222
BILE45
BPHE48
BGLY49
BILE72
BTYR103
BMET106
BTYR116
BPRO210
BPHE214
BPHE290
BALA291
BLEU356
BMET460
BVAL461
BHEM1450
BHOH2059

site_idAC5
Number of Residues7
DetailsBINDING SITE FOR RESIDUE EDO A 1479
ChainResidue
AILE175
AALA179
AALA288
AMET289
AGLY292
AGLN293
AHOH2165

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO A 1480
ChainResidue
ALYS190
AARG191
ALEU192
AASN193
AHIS196

site_idAC7
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO B 1479
ChainResidue
BLEU200
BLYS203
BARG228
BGLU235

site_idAC8
Number of Residues3
DetailsBINDING SITE FOR RESIDUE CL A 1481
ChainResidue
AGLU112
AARG230
AHIS279

Functional Information from PROSITE/UniProt
site_idPS00086
Number of Residues10
DetailsCYTOCHROME_P450 Cytochrome P450 cysteine heme-iron ligand signature. FGaGVHKCIG
ChainResidueDetails
APHE415-GLY424

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues2
DetailsBINDING: axial binding residue => ECO:0000250|UniProtKB:P0A512
ChainResidueDetails
ACYS422
BCYS422

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PDB entries from 2024-07-10

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