Structure of PDB 4duf Chain B Binding Site BS02

Receptor Information
>4duf Chain B (length=456) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTCY
LSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLLTSWTHEKNWKKAHN
ILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLD
TIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDEN
KRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDD
ENIRYQIITFLIAGHESTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDP
VPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGD
ELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACI
GQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLLLKPEGFVVKAKSK
KIPLGG
Ligand information
Ligand IDSRO
InChIInChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
InChIKeyQZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)c(c[nH]2)CCN
ACDLabs 10.04Oc1cc2c(cc1)ncc2CCN
CACTVS 3.341NCCc1c[nH]c2ccc(O)cc12
FormulaC10 H12 N2 O
NameSEROTONIN;
3-(2-AMINOETHYL)-1H-INDOL-5-OL
ChEMBLCHEMBL39
DrugBankDB08839
ZINCZINC000000057058
PDB chain4duf Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4duf Structure-guided directed evolution of highly selective p450-based magnetic resonance imaging sensors for dopamine and serotonin.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I263 A264
Binding residue
(residue number reindexed from 1)		I262 A263
Annotation score1
Binding affinityMOAD: Kd=3.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) S268 F393 C400
Catalytic site (residue number reindexed from 1) S267 F392 C399
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:4duf, PDBe:4duf, PDBj:4duf
PDBsum4duf
PubMed22659321
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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