Structure of PDB 7jj1 Chain B Binding Site BS01

Receptor Information
>7jj1 Chain B (length=434) Species: 414 (Methylococcus capsulatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSNTPPVKPGGLPLLGHILEFGKNPHAFLMALRHEFGDVAEFRMFHQRMV
LLTGSQASEAFYRAPDEVLDQGPAYRIMTPIFGRGVVFDARIERKNQQLQ
MLMPALRDKPMRTYSEIIVAEVEAMLRDWKDAGTIDLLELTKELTIYTSS
HCLLGAEFRHELNTEFAGIYRDLEMGIQPIAYVFPNLPLPVFKRRDQARV
RLQELVTQIMERQMLIDASYDDGSKLTPHEITGMLIATIFAGHHTSSGTT
AWVLIELLRRPEYLRRVRAEIDALFETHGRVTFESLRQMPQLENVIKEVL
RLHPPLILLMRKVMKDFEVQGMRIEAGKFVCAAPSVTHRIPELFPNPELF
DPDRYTPERAEDKDLYGWQAFGGGRHKCSGNAFAMFQIKAIVCVLLRNYE
FELAAAPESYRDDYRKMVVEPASPCLIRYRRRDA
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 chain7jj1 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7jj1 Crystal structure of the sterol 14alpha-demethylase-ferredoxin (CYP51-fx) heme domain and architectural comparison to the whole fusion protein
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y79 L110 T261 P321 L322 L325 R327 A386 F387 C394 G396 A400
Binding residue
(residue number reindexed from 1)		Y75 L106 T245 P305 L306 L309 R311 A370 F371 C378 G380 A384
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.13.70: Transferred entry: 1.14.14.154.
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:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:7jj1, PDBe:7jj1, PDBj:7jj1
PDBsum7jj1
PubMed
UniProtQ603T8

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