Structure of PDB 3nv5 Chain A Binding Site BS01

Receptor Information
>3nv5 Chain A (length=399) Species: 279238 (Novosphingobium aromaticivorans DSM 12444) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKVERPANVPEDRVYEIDMYALNGIEDGYHEAWKKVQHPGIPDLIWTPFT
GGHWIATNGDTVKEVYSDPTRFSSEVIFLPKEEKYQMVPTKMDPPEHTPY
RKALDKGLNLAKIRKVEDKVREVASSLIDSFAARGECDFAAEYAELFPVH
VFMALADLPLEDIPVLSEYARQMTRPEPEEMATDLEAGNNGFYAYVDPII
RARVGGDGDDLITLMVNSEINGERIAHDKAQGLISLLLLGGLDTVVNFLS
FFMIHLARHPELVAELRSDPLKLMRGAEEMFRRFPVVSEARMVAKDQEYK
GVFLKRGDMILLPTALHGLDDAANPEPWKLDFSRRSISHSTFGGGPHRCA
GMHLARMEVIVTLEEWLKRIPEFSFKEGETPIYHSGIVAAVENVPLVWP
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 chain3nv5 Chain A Residue 418 [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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PDB3nv5 The structure of CYP101D2 unveils a potential path for substrate entry into the active site
Resolution2.41 Å
Binding residue
(original residue number in PDB)		Y76 H109 R113 G255 G256 T259 V260 F263 E304 R306 T356 F357 G358 H362 C364 G366
Binding residue
(residue number reindexed from 1)		Y66 H97 R101 G240 G241 T244 V245 F248 E289 R291 T341 F342 G343 H347 C349 G351
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R187 G255 D258 T259 V260 C364 A365 G366 E373 V403
Catalytic site (residue number reindexed from 1) R175 G240 D243 T244 V245 C349 A350 G351 E358 V388
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

View graph for
Molecular Function
External links
PDB RCSB:3nv5, PDBe:3nv5, PDBj:3nv5
PDBsum3nv5
PubMed20950270
UniProtQ2G8A2

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