Structure of PDB 7w97 Chain A Binding Site BS02

Receptor Information
>7w97 Chain A (length=452) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLS
SQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNIL
LPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTI
GLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKR
QFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDEN
IRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVP
SYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDEL
MVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQ
QFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKI
PL
Ligand information
Ligand ID8PD
InChIInChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)21-18(16-17-22)20(24)25/h18,22H,2-17H2,1H3,(H,21,23)(H,24,25)/t18-/m0/s1
InChIKeyGYSOJFKWYUVNCE-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)N[C@@H](CCO)C(O)=O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)N[CH](CCO)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)N[C@@H](CCO)C(=O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)NC(CCO)C(=O)O
FormulaC20 H39 N O4
Name(2~{S})-2-(hexadecanoylamino)-4-oxidanyl-butanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7w97 Chain A Residue 502 [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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PDB7w97 Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N-Hexadecanoyl-L-Homoserine
Resolution1.4 Å
Binding residue
(original residue number in PDB)		Y51 S72 Q73 A74 F87
Binding residue
(residue number reindexed from 1)		Y48 S69 Q70 A71 F84
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:7w97, PDBe:7w97, PDBj:7w97
PDBsum7w97
PubMed
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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