Structure of PDB 6jzs Chain C Binding Site BS01

Receptor Information
>6jzs Chain C (length=453) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYL
SSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNI
LLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDT
IGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENK
RQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDE
NIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPV
PSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDE
LMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIG
QQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKK
IPL
Ligand information
Ligand ID0PY
InChIInChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
InChIKeyJUJWROOIHBZHMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1ccccc1
CACTVS 3.341
OpenEye OEToolkits 1.5.0		c1ccncc1
FormulaC5 H5 N
Namepyridine;
Azabenzene;
Azine
ChEMBLCHEMBL266158
DrugBank
ZINCZINC000000895354
PDB chain6jzs Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jzs Crystals in Minutes: Instant On-Site Microcrystallisation of Various Flavours of the CYP102A1 (P450BM3) Haem Domain.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		F87 A264 T268
Binding residue
(residue number reindexed from 1)		F85 A262 T266
Annotation score1
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:6jzs, PDBe:6jzs, PDBj:6jzs
PDBsum6jzs
PubMed32157795
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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