Structure of PDB 1fag Chain B Binding Site BS02

Receptor Information
>1fag Chain B (length=455) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTR
YLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAH
NILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTL
DTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDE
NKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLD
DENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVD
PVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKG
DELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRAC
IGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKS
KKIPL
Ligand information
Ligand IDPAM
InChIInChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
InChIKeySECPZKHBENQXJG-FPLPWBNLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC\C=C/CCCCCCCC(=O)O
ACDLabs 10.04O=C(O)CCCCCCC\C=C/CCCCCC
CACTVS 3.341CCCCCCC=CCCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCCC=CCCCCCCCC(=O)O
CACTVS 3.341CCCCCC\C=C/CCCCCCCC(O)=O
FormulaC16 H30 O2
NamePALMITOLEIC ACID
ChEMBLCHEMBL453509
DrugBankDB04257
ZINCZINC000008221009
PDB chain1fag Chain B Residue 473 [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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PDB1fag The structure of the cytochrome p450BM-3 haem domain complexed with the fatty acid substrate, palmitoleic acid.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L29 Y51 F87 P329 A330
Binding residue
(residue number reindexed from 1)		L29 Y51 F87 P329 A330
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T268 F393 C400
Catalytic site (residue number reindexed from 1) T268 F393 C400
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:1fag, PDBe:1fag, PDBj:1fag
PDBsum1fag
PubMed9033595
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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