Structure of PDB 1p0w Chain A Binding Site BS01
Receptor Information
>1p0w Chain A (length=441) Species:
1404
(Priestia megaterium) [
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KEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYL
SSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNI
LLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDT
IGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLNKRQFQEDIKVMND
LVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIA
GHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYV
GMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDK
TIWGDDVEEFRPERFENPSAIPQHAFKPWGNGQRACIGQQFALHEATLVL
GMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPL
Ligand information
Ligand ID
HEM
InChI
InChI=1S/C34H34N4O4.Fe/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;/h7-8,13-16H,1-2,9-12H2,3-6H3,(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-;
InChIKey
KABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01
C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
Formula
C34 H32 Fe N4 O4
Name
PROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBank
DB18267
ZINC
PDB chain
1p0w Chain A Residue 460 [
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Receptor-Ligand Complex Structure
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PDB
1p0w
Oxygen Activation and Electron Transfer in Flavocytochrome P450 BM3
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
K69 L86 F87 W96 A264 G265 T268 T269 A328 F331 P392 W393 R398 C400 I401 G402 A406
Binding residue
(residue number reindexed from 1)
K67 L84 F85 W94 A250 G251 T254 T255 A314 F317 P378 W379 R384 C386 I387 G388 A392
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
T268 W393 C400
Catalytic site (residue number reindexed from 1)
T254 W379 C386
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:1p0w
,
PDBe:1p0w
,
PDBj:1p0w
PDBsum
1p0w
PubMed
14653735
UniProt
P14779
|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)
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