Structure of PDB 6wgw Chain A Binding Site BS01

Receptor Information
>6wgw Chain A (length=408) Species: 48935 (Novosphingobium aromaticivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKHRVAPPPHVPGHLIREIDAYDLDGLEQGFHEAWKRVQQPDTPPLVWTP
FTGGHWIATRGTLIDEIYRSPERFSSRVIWVPREAGEAYDMVPTKLDPPE
HTPYRKAIDKGLNLAEIRKLEDQIRTIAVEIIEGFADRGHCEFGSEFSTV
FPVRVFLALAGLPVEDATKLGLLANEMTRPSGNTPEEQGRSLEAANKGFF
EYVAPIIAARRGGSGTDLITRILNVEIDGKPMPDDRALGLVSLLLLGGLE
TVVNFLGFMMIYLSRHPETVAEMRREPLKLQRGVEELFRRFAVVSDARYV
VSDMEFHGTMLKEGDLILLPTALHGLDDRHHDDPMTVDLSRRDVTHSTFA
QGPHRCAGMHLARLEVTVMLQEWLARIPEFRLKDRAVPIYHSGIVAAVEN
IPLEWEPQ
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 chain6wgw Chain A Residue 501 [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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PDB6wgw Proton Relay Network in the Bacterial P450s: CYP101A1 and CYP101D1.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		P102 T103 H110 R114 L252 G256 T260 V303 D305 R307 T357 F358 A359 H363 C365 G367
Binding residue
(residue number reindexed from 1)		P93 T94 H101 R105 L243 G247 T251 V294 D296 R298 T348 F349 A350 H354 C356 G358
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R188 E259 T260 C365 A366 G367
Catalytic site (residue number reindexed from 1) R179 E250 T251 C356 A357 G358
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
GO:0046872 metal ion binding
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6wgw, PDBe:6wgw, PDBj:6wgw
PDBsum6wgw
PubMed32574066
UniProtQ2GB12

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