Structure of PDB 4du2 Chain A Binding Site BS02

Receptor Information
>4du2 Chain A (length=443) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYL
SSQRLIKEACDESRFDKNLSQAPKFVRDLAGDGLFTSWTHEKNWKKAHNI
LLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDT
IGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLRENKRQFQEDIKVM
NDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFL
AAGHEATSGLLSFALYFLVKNPHELQKAAEEAARVLVDPVPSHKQVKQLK
YVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHR
DKTVWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATL
VLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPL
Ligand information
Ligand IDLDP
InChIInChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
InChIKeyVYFYYTLLBUKUHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCc1ccc(O)c(O)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1CCN)O)O
ACDLabs 10.04Oc1ccc(cc1O)CCN
FormulaC8 H11 N O2
NameL-DOPAMINE;
DOPAMINE
ChEMBLCHEMBL59
DrugBankDB00988
ZINCZINC000000033882
PDB chain4du2 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4du2 Structure-guided directed evolution of highly selective p450-based magnetic resonance imaging sensors for dopamine and serotonin.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A74 F87 A264 A328 P329 A330 L437
Binding residue
(residue number reindexed from 1)		A72 F85 A252 A316 P317 A318 L425
Annotation score1
Binding affinityMOAD: Kd=3.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) A268 F393 C400
Catalytic site (residue number reindexed from 1) A256 F381 C388
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:4du2, PDBe:4du2, PDBj:4du2
PDBsum4du2
PubMed22659321
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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