Structure of PDB 2wiv Chain A Binding Site BS01

Receptor Information
>2wiv Chain A (length=391) Species: 1827 (Rhodococcus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASIDRELVPWSDPEFRNNPYPWYRRLQQDHPVHKLEDGTYLVSRYADVSH
FAKLPIMSVEPGWADAGPWAVASDTALGSDPPHHTVLRRQTNKWFTPKLV
DGWVRTTRELVGDLLDGVEAGQVIEARRDLAVVPTHVTMARVLQLPEDDA
DAVMEAMFEAMLMQSAEPADGDVDRAAVAFGYLSARVAEMLEDKRVNPGD
GLADSLLDAARAGEITESEAIATILVFYAVGHMAIGYLIASGIELFARRP
EVFTAFRNDESARAAIINEMVRMDPPQLSFLRFPTEDVEIGGVLIEAGSP
IRFMIGAANRDPEVFDDPDVFDHTRPPAASRNLSFGLGPHSCAGQIISRA
EATTVFAVLAERYERIELAEEPTVAHNDFARRYRKLPIVLS
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 chain2wiv Chain A Residue 1553 [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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PDB2wiv The 1.5-A Structure of Xpla-Heme, an Unusual Cytochrome P450 Heme Domain that Catalyzes Reductive Biotransformation of Royal Demolition Explosive.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A237 L238 H245 R249 F388 V391 A395 I396 L399 P437 F441 R443 S495 F496 H501 C503 A504 G505 S509
Binding residue
(residue number reindexed from 1)		A76 L77 H84 R88 F227 V230 A234 I235 L238 P276 F280 R282 S334 F335 H340 C342 A343 G344 S348
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) V391 M394 A395 I396 C503 E512 A541
Catalytic site (residue number reindexed from 1) V230 M233 A234 I235 C342 E351 A380
Enzyme Commision number ?
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:2wiv, PDBe:2wiv, PDBj:2wiv
PDBsum2wiv
PubMed19692330
UniProtQ8GPH7

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