Structure of PDB 7czi Chain B Binding Site BS02

Receptor Information
>7czi Chain B (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
ELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACI
GQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSK
KIPL
Ligand information
Ligand IDG56
InChIInChI=1S/C18H16F3NO5/c19-18(20,21)27-14-8-6-13(7-9-14)26-11-16(23)22-15(17(24)25)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,22,23)(H,24,25)/t15-/m0/s1
InChIKeyBLLJCGYPRKIGQL-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)COc2ccc(cc2)OC(F)(F)F
CACTVS 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)COc2ccc(OC(F)(F)F)cc2
CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)COc2ccc(OC(F)(F)F)cc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)COc2ccc(cc2)OC(F)(F)F
FormulaC18 H16 F3 N O5
Name(2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7czi Chain B Residue 503 [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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PDB7czi Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine at 1.64 Angstrom Resolution
Resolution1.64 Å
Binding residue
(original residue number in PDB)		L20 F42 R47 Y51 S72 Q73 A74 F87 A328 L437
Binding residue
(residue number reindexed from 1)		L19 F41 R46 Y50 S71 Q72 A73 F86 A327 L436
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:7czi, PDBe:7czi, PDBj:7czi
PDBsum7czi
PubMed
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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