Structure of PDB 8hkj Chain E Binding Site BS01

Receptor Information
>8hkj Chain E (length=422) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPQPKTYGPLGNLPLIDKDKPTLSFIKIAEEYGPIFQIQTLSDTIIVVSG
HELVAEVCDETRFDKSIEGALAKVRAFAGDGLFTSETHEPNWKKAHNILM
PTFSQRAMKDYHAMMVDIAVQLVQKWARLNPNENVDVPEDMTRLTLDTIG
LCGFNYRFNSFYRETPHPFITSMTRALDQHDIQSMFSLVDNIIAERKSSG
NDLLSRMLNVPDPETGEKLDDENIRFQIITFLIAGHETTSGLLSFAIYFL
LKNPDKLKKAYEEVDRVLTDPTPTYQQVMKLKYMRMILNESLRLWPTAPA
FSLYAKEDTVIGGKYPIKKGEDRISVLIPQLHRDKDAWGDNVEEFQPERF
EELDKVPHHAYKPFGNGQRACIGMQFALHEATLVMGMLLQHFELIDYQNY
QLDVKQTLTLKPGDFKIRILPR
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 chain8hkj Chain E 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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PDB8hkj Investigating the applicability of the CYP102A1-decoy-molecule system to other members of the CYP102A subfamily.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		K72 L89 F90 W99 A268 G269 T272 T273 L276 A332 F335 P397 F398 G399 R403 C405 I406 G407
Binding residue
(residue number reindexed from 1)		K65 L82 F83 W92 A234 G235 T238 T239 L242 A298 F301 P363 F364 G365 R369 C371 I372 G373
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
1.6.2.4: NADPH--hemoprotein reductase.
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:8hkj, PDBe:8hkj, PDBj:8hkj
PDBsum8hkj
PubMed37167731
UniProtQ81BF4|C102_BACCR Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=CYP102A5)

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