Structure of PDB 7f3h Chain C Binding Site BS01

Receptor Information
>7f3h Chain C (length=449) Species: 200253 (Deinococcus aerius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RILAPIPSPPKHPQYGHLHYLAGDAPVLNFFQLARQIPEGLFQLDIQGRT
LIQAYDPNLVAELTDERRFQKRVHPAYTNIRNLGGDGLFTSDSFEPNWGK
AHRILLPAFSQRAMKGYFGQMLEVAQALVGKWERTQGQDVRVADDMTRLT
LDTISLSGFDYRFRSFDKDELHPFLQALARAMHHTMTMAYWADIASMNEL
VDEVIRERRGHGGGGGDLLGLMLNATDPETGERLSDENIRYQVMTFLIAG
HETTSGLLAFTLYLLLRHPHVLAQAYAEVDRLLPGDAVPTYDTVMRLDVI
PRILDEALRFWSTIPNYAVTALQDEVIGGKYEIRKGQQVALLIPALHRHP
AAWTNPDEFDIDRWTSENRRTHHPAAYKPFGNGMRACIGRQFALTEAKLA
LLLILQKFALSDPYDYHLKVKQSLTIKPEDFALRVRERRPHERFSVPVP
Ligand information
Ligand IDHEM
InChIInChI=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-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(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 3.385CC1=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 12.01C=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
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain7f3h Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7f3h Crystal structure of cytochrome P450DA heme domain
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K73 Y79 L90 F91 W100 A267 G268 T271 T331 I332 Y335 P397 F398 G399 R403 C405 I406 G407 F410 A411
Binding residue
(residue number reindexed from 1)		K71 Y77 L88 F89 W98 A249 G250 T253 T313 I314 Y317 P379 F380 G381 R385 C387 I388 G389 F392 A393
Annotation score4
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:7f3h, PDBe:7f3h, PDBj:7f3h
PDBsum7f3h
PubMed
UniProtA0A2I9DQ46

[Back to BioLiP]