Structure of PDB 6iq5 Chain B Binding Site BS01

Receptor Information
>6iq5 Chain B (length=437) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADR
PSFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLE
GHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHD
DPEFRELLVDVMPWPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPG
AAPRDMMDAFILSAEKKAAARLDLENVPATITDIFGASQDTLSTALQWLL
LLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSS
FVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPVKWPNPENFDPA
RFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDF
RANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLD
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 chain6iq5 Chain B Residue 900 [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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PDB6iq5 Design and synthesis of selective CYP1B1 inhibitor via dearomatization of alpha-naphthoflavone.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		R117 A133 R145 I327 A330 S331 T334 F394 T398 H401 I462 F463 S464 R468 C470 I471 G472 S476
Binding residue
(residue number reindexed from 1)		R50 A66 R78 I234 A237 S238 T241 F301 T305 H308 I369 F370 S371 R375 C377 I378 G379 S383
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
4.2.1.152: hydroperoxy icosatetraenoate dehydratase.
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:6iq5, PDBe:6iq5, PDBj:6iq5
PDBsum6iq5
PubMed30553624
UniProtQ16678|CP1B1_HUMAN Cytochrome P450 1B1 (Gene Name=CYP1B1)

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