Structure of PDB 5t6q Chain A Binding Site BS01

Receptor Information
>5t6q Chain A (length=472) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFLKLLRLLLRRQRLARAMDSFPGPPTHWLFGHALEIQKTGSLDKVVTWT
QQFPYAHPLWVGQFIGFLNIYEPDYAKAVYSRGDPKAPDVYDFFLQWIGK
GLLVLDGPKWFQHRKLLTPGFHYDVLKPYVAIFADSTRIMLEKWEKKACE
GKSFDIFSDVGHMALDTLMKCTFGKGHRDSSYYVAVSELTLLMQQRIDSF
QYHNDFIYWLTPHGRRFLRACRAAHDHTDRVIRQRKAALQDEKEREKHLD
FLDILLDVRGESGVQLSDTDLRAEVDTFMFEGHDTTTSGISWFLYCMALY
PEHQQRCREEVREILGDQDSFQWEDLAKMTYLTMCMKECFRLYPPVPQVY
RQLSKPVSFVDGRSLPAGSLISLHIYALHRNSDVWPDPEVFDPLRFSPEN
SSGRHPYAFIPFSAGPRNCIGQQFAMNEMKVVTALCLLRFEFSVDPLRLP
IKLPQLVLRSKNGIHLYLKPLG
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 chain5t6q Chain A Residue 600 [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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PDB5t6q The Crystal Structure of Cytochrome P450 4B1 (CYP4B1) Monooxygenase Complexed with Octane Discloses Several Structural Adaptations for omega-Hydroxylation.
Resolution2.701 Å
Binding residue
(original residue number in PDB)		K105 Y110 L121 W129 R133 E310 G311 P374 V375 V378 P440 F441 R446 C448 G450 A454 M458
Binding residue
(residue number reindexed from 1)		K86 Y91 L102 W110 R114 E281 G282 P345 V346 V349 P411 F412 R417 C419 G421 A425 M429
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T314 F441 C448
Catalytic site (residue number reindexed from 1) T285 F412 C419
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
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:0016712 oxidoreductase 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
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0070330 aromatase activity
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5t6q, PDBe:5t6q, PDBj:5t6q
PDBsum5t6q
PubMed28167536
UniProtP15128|CP4B1_RABIT Cytochrome P450 4B1 (Gene Name=CYP4B1)

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