Crystal structure of the P450 BM3 heme domain mutant F87L/V78S/A184V in complex with N-imidazolyl-hexanoyl-L-phenylalanine, p-toluidine and hydroxylamine
Jiang, Y., Dong, S., Feng, Y., Cong, Z.To be published.
Experimental Data Snapshot
Starting Model: experimental
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Entity ID: 1 | |||||
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Molecule | Chains | Sequence Length | Organism | Details | Image |
Bifunctional cytochrome P450/NADPH--P450 reductase | 465 | Priestia megaterium NBRC 15308 = ATCC 14581 | Mutation(s): 3  Gene Names: cyp102A1, cyp102, BG04_163 EC: 1.14.14.1 (PDB Primary Data), 1.6.2.4 (PDB Primary Data) | ||
UniProt | |||||
Find proteins for P14779 (Priestia megaterium (strain ATCC 14581 / DSM 32 / CCUG 1817 / JCM 2506 / NBRC 15308 / NCIMB 9376 / NCTC 10342 / NRRL B-14308 / VKM B-512 / Ford 19)) Explore P14779  Go to UniProtKB:  P14779 | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P14779 | ||||
Sequence AnnotationsExpand | |||||
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Ligands 4 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
HEM (Subject of Investigation/LOI) Query on HEM | C [auth A], H [auth B] | PROTOPORPHYRIN IX CONTAINING FE C34 H32 Fe N4 O4 KABFMIBPWCXCRK-RGGAHWMASA-L | |||
IC6 (Subject of Investigation/LOI) Query on IC6 | E [auth A], G [auth A], J [auth B], L [auth B] | (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid C18 H23 N3 O3 OYGVDLQSBSMVFU-INIZCTEOSA-N | |||
4MN (Subject of Investigation/LOI) Query on 4MN | F [auth A], K [auth B] | 4-METHYLANILINE C7 H9 N RZXMPPFPUUCRFN-UHFFFAOYSA-N | |||
HOA (Subject of Investigation/LOI) Query on HOA | D [auth A], I [auth B] | HYDROXYAMINE H3 N O AVXURJPOCDRRFD-UHFFFAOYSA-N |
Length ( Å ) | Angle ( ˚ ) |
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a = 59.034 | α = 90 |
b = 149.907 | β = 100.58 |
c = 65.763 | γ = 90 |
Software Name | Purpose |
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Aimless | data scaling |
PHENIX | refinement |
PDB_EXTRACT | data extraction |
XDS | data reduction |
PHENIX | phasing |
Funding Organization | Location | Grant Number |
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National Natural Science Foundation of China (NSFC) | China | 21778060 |
National Natural Science Foundation of China (NSFC) | China | 21977104 |