Structure of PDB 6k24 Chain B Binding Site BS02

Receptor Information
>6k24 Chain B (length=455) 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
KIPLG
Ligand information
Ligand IDCV0
InChIInChI=1S/C34H38N4O4.Rh/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyNFQMMXJPHNTZHQ-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Rh]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)CC)C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Rh][N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C)c3CC)C(=C6CCC(O)=O)C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Rh][N@]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C)c3CC)C(=C6CCC(O)=O)C)C
FormulaC34 H36 N4 O4 Rh
NameMESOPORPHYRIN IX CONTAINING Rh
ChEMBL
DrugBank
ZINC
PDB chain6k24 Chain B 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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PDB6k24 Crystals in Minutes: Instant On-Site Microcrystallisation of Various Flavours of the CYP102A1 (P450BM3) Haem Domain.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K69 L86 F87 W96 A264 T268 T269 F331 P392 F393 R398 C400 I401
Binding residue
(residue number reindexed from 1)		K68 L85 F86 W95 A263 T267 T268 F330 P391 F392 R397 C399 I400
Annotation score2
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:6k24, PDBe:6k24, PDBj:6k24
PDBsum6k24
PubMed32157795
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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