Structure of PDB 4dnj Chain A Binding Site BS01

Receptor Information
>4dnj Chain A (length=399) Species: 258594 (Rhodopseudomonas palustris CGA009) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQHGAGVPHLGIDPFALDYFADPYPEQETLREAGPVVYLDKWNVYGVARY
AEVYAVLNDPLTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRTRAV
LSKVLSPATMKRLRDGFAAAADAKIDELLARGGNIDAIADLAEAYPLSVF
PDAMGLKQEGRENLLPYAGLVFNAFGPPNELRQSAIERSAPHQAYVAEQC
QRPNLAPGGFGACIHAFSDTGEITPEEAPLLVRSLLSAGLDTTVNGIAAA
VYCLARFPDEFARLRADPSLARNAFEEAVRFESPVQTFFRTTTRDVELAG
ATIGEGEKVLMFLGSANRDPRRWDDPDRYDITRKTSGHVGFGSGVHMCVG
QLVARLEGEVVLAALARKVAAIEIAGPLKRRFNNTLRGLESLPIQLTPA
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain4dnj Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dnj The crystal structures of 4-methoxybenzoate bound CYP199A2 and CYP199A4: structural changes on substrate binding and the identification of an anion binding site
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I99 L100 H107 R111 A251 G252 T255 V298 F301 R303 G353 F354 H359 C361 V362 G363 A367
Binding residue
(residue number reindexed from 1)		I86 L87 H94 R98 A238 G239 T242 V285 F288 R290 G340 F341 H346 C348 V349 G350 A354
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N186 A251 D254 T255 T256 C361 V362 G363 E370 L399
Catalytic site (residue number reindexed from 1) N173 A238 D241 T242 T243 C348 V349 G350 E357 L386
Enzyme Commision number 1.14.99.15: 4-methoxybenzoate monooxygenase (O-demethylating).
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0018690 4-methoxybenzoate monooxygenase (O-demethylating) activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006805 xenobiotic metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4dnj, PDBe:4dnj, PDBj:4dnj
PDBsum4dnj
PubMed22695988
UniProtQ6N8N2|CYPA2_RHOPA Cytochrome p450 CYP199A2 (Gene Name=cyp199a2)

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