Structure of PDB 3ben Chain B Binding Site BS02

Receptor Information
>3ben Chain B (length=457) Species: 1348623 (Priestia megaterium NBRC 15308 = ATCC 14581) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTR
YLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAH
NILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTL
DTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDE
NKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLD
DENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVD
PVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKG
DELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRAC
IGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKS
KKIPLGG
Ligand information
Ligand IDLEH
InChIInChI=1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1
InChIKeyPSJOKLGFODYIHJ-IBGZPJMESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(NC(=O)CCCCCCCCCCCn1ccnc1)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)O)NC(=O)CCCCCCCCCCCn1ccnc1
CACTVS 3.341CC(C)C[CH](NC(=O)CCCCCCCCCCCn1ccnc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCn1ccnc1
CACTVS 3.341CC(C)C[C@H](NC(=O)CCCCCCCCCCCn1ccnc1)C(O)=O
FormulaC21 H37 N3 O3
NameN-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine
ChEMBL
DrugBankDB08086
ZINCZINC000053683360
PDB chain3ben Chain B Residue 500 [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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PDB3ben Crystal structure of inhibitor-bound P450BM-3 reveals open conformation of substrate access channel.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		V26 L75 V78 F87 A264 T436 L437
Binding residue
(residue number reindexed from 1)		V26 L75 V78 F87 A264 T436 L437
Annotation score1
Binding affinityMOAD: Kd=0.32uM
Enzymatic activity
Catalytic site (original residue number in PDB) T268 F393 C400
Catalytic site (residue number reindexed from 1) T268 F393 C400
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:3ben, PDBe:3ben, PDBj:3ben
PDBsum3ben
PubMed18298086
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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