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2V0M

Crystal structure of human P450 3A4 in complex with ketoconazole

Replaces:  2J0C
Functional Information from GO Data
ChainGOidnamespacecontents
A0002933biological_processlipid hydroxylation
A0004497molecular_functionmonooxygenase activity
A0005496molecular_functionsteroid binding
A0005506molecular_functioniron ion binding
A0005515molecular_functionprotein binding
A0005737cellular_componentcytoplasm
A0005783cellular_componentendoplasmic reticulum
A0005789cellular_componentendoplasmic reticulum membrane
A0006629biological_processlipid metabolic process
A0006631biological_processfatty acid metabolic process
A0006694biological_processsteroid biosynthetic process
A0006706biological_processsteroid catabolic process
A0006805biological_processxenobiotic metabolic process
A0008202biological_processsteroid metabolic process
A0008203biological_processcholesterol metabolic process
A0008209biological_processandrogen metabolic process
A0008210biological_processestrogen metabolic process
A0008395molecular_functionsteroid hydroxylase activity
A0008401molecular_functionretinoic acid 4-hydroxylase activity
A0009822biological_processalkaloid catabolic process
A0016020cellular_componentmembrane
A0016098biological_processmonoterpenoid metabolic process
A0016491molecular_functionoxidoreductase activity
A0016705molecular_functionoxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
A0016712molecular_functionoxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
A0019825molecular_functionoxygen binding
A0019899molecular_functionenzyme binding
A0020037molecular_functionheme binding
A0030343molecular_functionvitamin D3 25-hydroxylase activity
A0034875molecular_functioncaffeine oxidase activity
A0036378biological_processcalcitriol biosynthetic process from calciol
A0042178biological_processxenobiotic catabolic process
A0042359biological_processvitamin D metabolic process
A0042369biological_processvitamin D catabolic process
A0042572biological_processretinol metabolic process
A0042573biological_processretinoic acid metabolic process
A0042759biological_processlong-chain fatty acid biosynthetic process
A0043231cellular_componentintracellular membrane-bounded organelle
A0046222biological_processaflatoxin metabolic process
A0046872molecular_functionmetal ion binding
A0050591molecular_functionquinine 3-monooxygenase activity
A0050649molecular_functiontestosterone 6-beta-hydroxylase activity
A0062181molecular_function1-alpha,25-dihydroxyvitamin D3 23-hydroxylase activity
A0062187molecular_functionanandamide 8,9 epoxidase activity
A0062188molecular_functionanandamide 11,12 epoxidase activity
A0062189molecular_functionanandamide 14,15 epoxidase activity
A0070330molecular_functionaromatase activity
A0070576molecular_functionvitamin D 24-hydroxylase activity
A0070989biological_processoxidative demethylation
A0101020molecular_functionestrogen 16-alpha-hydroxylase activity
A0101021molecular_functionestrogen 2-hydroxylase activity
A0102320molecular_function1,8-cineole 2-exo-monooxygenase activity
B0002933biological_processlipid hydroxylation
B0004497molecular_functionmonooxygenase activity
B0005496molecular_functionsteroid binding
B0005506molecular_functioniron ion binding
B0005515molecular_functionprotein binding
B0005737cellular_componentcytoplasm
B0005783cellular_componentendoplasmic reticulum
B0005789cellular_componentendoplasmic reticulum membrane
B0006629biological_processlipid metabolic process
B0006631biological_processfatty acid metabolic process
B0006694biological_processsteroid biosynthetic process
B0006706biological_processsteroid catabolic process
B0006805biological_processxenobiotic metabolic process
B0008202biological_processsteroid metabolic process
B0008203biological_processcholesterol metabolic process
B0008209biological_processandrogen metabolic process
B0008210biological_processestrogen metabolic process
B0008395molecular_functionsteroid hydroxylase activity
B0008401molecular_functionretinoic acid 4-hydroxylase activity
B0009822biological_processalkaloid catabolic process
B0016020cellular_componentmembrane
B0016098biological_processmonoterpenoid metabolic process
B0016491molecular_functionoxidoreductase activity
B0016705molecular_functionoxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
B0016712molecular_functionoxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
B0019825molecular_functionoxygen binding
B0019899molecular_functionenzyme binding
B0020037molecular_functionheme binding
B0030343molecular_functionvitamin D3 25-hydroxylase activity
B0034875molecular_functioncaffeine oxidase activity
B0036378biological_processcalcitriol biosynthetic process from calciol
B0042178biological_processxenobiotic catabolic process
B0042359biological_processvitamin D metabolic process
B0042369biological_processvitamin D catabolic process
B0042572biological_processretinol metabolic process
B0042573biological_processretinoic acid metabolic process
B0042759biological_processlong-chain fatty acid biosynthetic process
B0043231cellular_componentintracellular membrane-bounded organelle
B0046222biological_processaflatoxin metabolic process
B0046872molecular_functionmetal ion binding
B0050591molecular_functionquinine 3-monooxygenase activity
B0050649molecular_functiontestosterone 6-beta-hydroxylase activity
B0062181molecular_function1-alpha,25-dihydroxyvitamin D3 23-hydroxylase activity
B0062187molecular_functionanandamide 8,9 epoxidase activity
B0062188molecular_functionanandamide 11,12 epoxidase activity
B0062189molecular_functionanandamide 14,15 epoxidase activity
B0070330molecular_functionaromatase activity
B0070576molecular_functionvitamin D 24-hydroxylase activity
B0070989biological_processoxidative demethylation
B0101020molecular_functionestrogen 16-alpha-hydroxylase activity
B0101021molecular_functionestrogen 2-hydroxylase activity
B0102320molecular_function1,8-cineole 2-exo-monooxygenase activity
C0002933biological_processlipid hydroxylation
C0004497molecular_functionmonooxygenase activity
C0005496molecular_functionsteroid binding
C0005506molecular_functioniron ion binding
C0005515molecular_functionprotein binding
C0005737cellular_componentcytoplasm
C0005783cellular_componentendoplasmic reticulum
C0005789cellular_componentendoplasmic reticulum membrane
C0006629biological_processlipid metabolic process
C0006631biological_processfatty acid metabolic process
C0006694biological_processsteroid biosynthetic process
C0006706biological_processsteroid catabolic process
C0006805biological_processxenobiotic metabolic process
C0008202biological_processsteroid metabolic process
C0008203biological_processcholesterol metabolic process
C0008209biological_processandrogen metabolic process
C0008210biological_processestrogen metabolic process
C0008395molecular_functionsteroid hydroxylase activity
C0008401molecular_functionretinoic acid 4-hydroxylase activity
C0009822biological_processalkaloid catabolic process
C0016020cellular_componentmembrane
C0016098biological_processmonoterpenoid metabolic process
C0016491molecular_functionoxidoreductase activity
C0016705molecular_functionoxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
C0016712molecular_functionoxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
C0019825molecular_functionoxygen binding
C0019899molecular_functionenzyme binding
C0020037molecular_functionheme binding
C0030343molecular_functionvitamin D3 25-hydroxylase activity
C0034875molecular_functioncaffeine oxidase activity
C0036378biological_processcalcitriol biosynthetic process from calciol
C0042178biological_processxenobiotic catabolic process
C0042359biological_processvitamin D metabolic process
C0042369biological_processvitamin D catabolic process
C0042572biological_processretinol metabolic process
C0042573biological_processretinoic acid metabolic process
C0042759biological_processlong-chain fatty acid biosynthetic process
C0043231cellular_componentintracellular membrane-bounded organelle
C0046222biological_processaflatoxin metabolic process
C0046872molecular_functionmetal ion binding
C0050591molecular_functionquinine 3-monooxygenase activity
C0050649molecular_functiontestosterone 6-beta-hydroxylase activity
C0062181molecular_function1-alpha,25-dihydroxyvitamin D3 23-hydroxylase activity
C0062187molecular_functionanandamide 8,9 epoxidase activity
C0062188molecular_functionanandamide 11,12 epoxidase activity
C0062189molecular_functionanandamide 14,15 epoxidase activity
C0070330molecular_functionaromatase activity
C0070576molecular_functionvitamin D 24-hydroxylase activity
C0070989biological_processoxidative demethylation
C0101020molecular_functionestrogen 16-alpha-hydroxylase activity
C0101021molecular_functionestrogen 2-hydroxylase activity
C0102320molecular_function1,8-cineole 2-exo-monooxygenase activity
D0002933biological_processlipid hydroxylation
D0004497molecular_functionmonooxygenase activity
D0005496molecular_functionsteroid binding
D0005506molecular_functioniron ion binding
D0005515molecular_functionprotein binding
D0005737cellular_componentcytoplasm
D0005783cellular_componentendoplasmic reticulum
D0005789cellular_componentendoplasmic reticulum membrane
D0006629biological_processlipid metabolic process
D0006631biological_processfatty acid metabolic process
D0006694biological_processsteroid biosynthetic process
D0006706biological_processsteroid catabolic process
D0006805biological_processxenobiotic metabolic process
D0008202biological_processsteroid metabolic process
D0008203biological_processcholesterol metabolic process
D0008209biological_processandrogen metabolic process
D0008210biological_processestrogen metabolic process
D0008395molecular_functionsteroid hydroxylase activity
D0008401molecular_functionretinoic acid 4-hydroxylase activity
D0009822biological_processalkaloid catabolic process
D0016020cellular_componentmembrane
D0016098biological_processmonoterpenoid metabolic process
D0016491molecular_functionoxidoreductase activity
D0016705molecular_functionoxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
D0016712molecular_functionoxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
D0019825molecular_functionoxygen binding
D0019899molecular_functionenzyme binding
D0020037molecular_functionheme binding
D0030343molecular_functionvitamin D3 25-hydroxylase activity
D0034875molecular_functioncaffeine oxidase activity
D0036378biological_processcalcitriol biosynthetic process from calciol
D0042178biological_processxenobiotic catabolic process
D0042359biological_processvitamin D metabolic process
D0042369biological_processvitamin D catabolic process
D0042572biological_processretinol metabolic process
D0042573biological_processretinoic acid metabolic process
D0042759biological_processlong-chain fatty acid biosynthetic process
D0043231cellular_componentintracellular membrane-bounded organelle
D0046222biological_processaflatoxin metabolic process
D0046872molecular_functionmetal ion binding
D0050591molecular_functionquinine 3-monooxygenase activity
D0050649molecular_functiontestosterone 6-beta-hydroxylase activity
D0062181molecular_function1-alpha,25-dihydroxyvitamin D3 23-hydroxylase activity
D0062187molecular_functionanandamide 8,9 epoxidase activity
D0062188molecular_functionanandamide 11,12 epoxidase activity
D0062189molecular_functionanandamide 14,15 epoxidase activity
D0070330molecular_functionaromatase activity
D0070576molecular_functionvitamin D 24-hydroxylase activity
D0070989biological_processoxidative demethylation
D0101020molecular_functionestrogen 16-alpha-hydroxylase activity
D0101021molecular_functionestrogen 2-hydroxylase activity
D0102320molecular_function1,8-cineole 2-exo-monooxygenase activity
Functional Information from PDB Data
site_idAC1
Number of Residues21
DetailsBINDING SITE FOR RESIDUE HEM A 1499
ChainResidue
AARG105
APRO434
APHE435
AGLY436
ASER437
AARG440
AASN441
ACYS442
AILE443
APHE447
AALA448
AILE118
AMET452
AKLN1500
ATRP126
AARG130
AALA305
ATHR309
AILE369
AALA370
AARG375

site_idAC2
Number of Residues9
DetailsBINDING SITE FOR RESIDUE KLN A 1500
ChainResidue
AARG105
ALEU210
APHE304
AALA370
AARG372
AGLU374
AGLY481
AHEM1499
AKLN1501

site_idAC3
Number of Residues11
DetailsBINDING SITE FOR RESIDUE KLN A 1501
ChainResidue
APHE57
AASP76
AARG106
APHE108
ASER119
APHE213
ALEU216
ALEU221
ATHR224
AILE301
AKLN1500

site_idAC4
Number of Residues21
DetailsBINDING SITE FOR RESIDUE HEM B 1497
ChainResidue
BARG105
BILE118
BTRP126
BARG130
BPHE302
BALA305
BTHR309
BVAL313
BALA370
BARG375
BPRO434
BPHE435
BGLY436
BSER437
BARG440
BASN441
BCYS442
BILE443
BPHE447
BMET452
BKLN1498

site_idAC5
Number of Residues12
DetailsBINDING SITE FOR RESIDUE KLN B 1498
ChainResidue
BARG105
BSER119
BLEU210
BPHE241
BILE301
BPHE304
BALA370
BARG372
BGLY481
BLEU482
BHEM1497
BKLN1499

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE KLN B 1499
ChainResidue
BPHE57
BPHE108
BSER119
BTHR224
BKLN1498

site_idAC7
Number of Residues22
DetailsBINDING SITE FOR RESIDUE HEM C 1497
ChainResidue
CMET452
CKLN1498
CARG105
CILE118
CSER119
CTRP126
CARG130
CPHE137
CPHE302
CALA305
CTHR309
CVAL313
CILE369
CALA370
CARG375
CPRO434
CPHE435
CGLY436
CARG440
CASN441
CCYS442
CILE443

site_idAC8
Number of Residues12
DetailsBINDING SITE FOR RESIDUE KLN C 1498
ChainResidue
CPHE57
CARG105
CSER119
CLEU210
CPHE241
CILE301
CPHE304
CALA370
CARG372
CGLY481
CHEM1497
CKLN1499

site_idAC9
Number of Residues4
DetailsBINDING SITE FOR RESIDUE KLN C 1499
ChainResidue
CSER119
CILE301
CGLY481
CKLN1498

site_idBC1
Number of Residues23
DetailsBINDING SITE FOR RESIDUE HEM D 1497
ChainResidue
DARG105
DILE118
DTRP126
DARG130
DPHE137
DPHE302
DALA305
DTHR309
DLEU364
DILE369
DALA370
DLEU373
DARG375
DPRO434
DPHE435
DGLY436
DSER437
DARG440
DASN441
DCYS442
DILE443
DMET452
DKLN1498

site_idBC2
Number of Residues13
DetailsBINDING SITE FOR RESIDUE KLN D 1498
ChainResidue
DARG105
DSER119
DLEU210
DPHE241
DILE301
DPHE304
DALA305
DALA370
DMET371
DARG372
DGLY481
DHEM1497
DKLN1499

site_idBC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE KLN D 1499
ChainResidue
DPHE108
DSER119
DPHE213
DKLN1498

Functional Information from PROSITE/UniProt
site_idPS00086
Number of Residues10
DetailsCYTOCHROME_P450 Cytochrome P450 cysteine heme-iron ligand signature. FGsGPRNCIG
ChainResidueDetails
APHE435-GLY444

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsBINDING: axial binding residue => ECO:0007744|PDB:1TQN, ECO:0007744|PDB:1W0G
ChainResidueDetails
AILE443
BILE443
CILE443
DILE443

Catalytic Information from CSA
site_idCSA1
Number of Residues2
DetailsAnnotated By Reference To The Literature 1akd
ChainResidueDetails
ATHR309
AGLU308

site_idCSA2
Number of Residues2
DetailsAnnotated By Reference To The Literature 1akd
ChainResidueDetails
BTHR309
BGLU308

site_idCSA3
Number of Residues2
DetailsAnnotated By Reference To The Literature 1akd
ChainResidueDetails
CTHR309
CGLU308

site_idCSA4
Number of Residues2
DetailsAnnotated By Reference To The Literature 1akd
ChainResidueDetails
DTHR309
DGLU308

219140

PDB entries from 2024-05-01

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