Structure of PDB 7wg0 Chain A Binding Site BS01

Receptor Information
>7wg0 Chain A (length=454) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRY
LSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHN
ILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLD
TIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDEN
KRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDD
ENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDP
VPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGD
ELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACP
GQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSK
KIPL
Ligand information
Ligand IDXPZ
InChIInChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29)/t23-/m0/s1
InChIKeyBAHIJPSQSKWCJX-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(O)=O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)N[CH](Cc1ccccc1)C(O)=O
FormulaC25 H41 N O3
Name(2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid
ChEMBLCHEMBL4226845
DrugBank
ZINCZINC000028538015
PDB chain7wg0 Chain A 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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PDB7wg0 Structure of the Manganese Protoporphyrin IX-Reconstituted CYP102A1 Heme Domain with N-palmitoyl-L-phenylalanine
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R47 Y51 S72 Q73 A74 L188 T260 A330
Binding residue
(residue number reindexed from 1)		R46 Y50 S71 Q72 A73 L187 T259 A329
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:7wg0, PDBe:7wg0, PDBj:7wg0
PDBsum7wg0
PubMed
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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