Structure of PDB 6m0q Chain K Binding Site BS02

Receptor Information
>6m0q Chain K (length=504) Species: 915 (Nitrosomonas europaea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DISTVPDETYDALKLDRGKATPKETYEALVKRYKDPAHGAGKGTMGDYWE
PIAISIYMDPNTFYKPPVSPKEVAERKDCVECHSDETPVWVRAWKRSTHA
NLDKIRNLKSDDPLYYKKGKLEEVENNLRSMGKLGEKETLKEVGCIDCHV
DVNKKDKADHTKDIRMPTADTCGTCHLREFAERESERDTMVWPNGQWPAG
RPSHALDYTANIETTVWAAMPQREVAEGCTMCHTNQNKCDNCHTRHEFSA
AESRKPEACATCHSGVDHNNWEAYTMSKHGKLAEMNRDKWNWEVRLKDAF
SKGGQNAPTCAACHMEYEGEYTHNITRKTRWANYPFVPGIAENITSDWSE
ARLDSWVLTCTQCHSERFARSYLDLMDKGTLEGLAKYQEANAIVHKMYED
GTLTGQKTNRPNPPEPEKPGFGIFTQLFWSKGNNPASLELKVLEMAENNL
AKMHVGLAHVNPGGWTYTEGWGPMNRAYVEIQDEYTKMQELSALQARVNK
LEGK
Ligand information
Ligand IDISW
InChIInChI=1S/C34H36N4O4.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;/h7-8,13,15-16,29H,1-2,9-12,14H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t29-;/m0./s1
InChIKeyQSWMAEGFLATCMU-JMAPEOGHSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7C2)C=C)C)CCC(=O)O)C
CACTVS 3.370CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)[CH]6Cc8n5c(C=C13)c(C=C)c8C)C
CACTVS 3.370CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)[C@@H]6Cc8n5c(C=C13)c(C=C)c8C)C
ACDLabs 12.01O=C(O)CCC3=C(C4=Cc1n6c(c(c1\C=C)C)CC2N5=C(C(=C2\C=C)C)C=C7C(=C(C8=CC3=N4[Fe]56N78)CCC(=O)O)C)C
OpenEye OEToolkits 1.7.2Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe@@]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7C2)C=C)C)CCC(=O)O)C
FormulaC34 H34 Fe N4 O4
Name{3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron;
Isoporphyrin containing Fe
ChEMBL
DrugBank
ZINC
PDB chain6m0q Chain G Residue 609 [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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PDB6m0q Enhancement of the activity of hydroxylamine oxidoreductase by juglone, plant secondary metabolite.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		W221 R225 A234 N235 T238 C253 C256 H257 C286 H287 H292 N357 F452
Binding residue
(residue number reindexed from 1)		W197 R201 A210 N211 T214 C229 C232 H233 C262 H263 H268 N333 F428
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H257 D291 H292 Y358 Y491
Catalytic site (residue number reindexed from 1) H233 D267 H268 Y334 Y467
Enzyme Commision number 1.7.2.6: hydroxylamine dehydrogenase.
1.7.2.9: hydroxylamine oxidase.
External links
PDB RCSB:6m0q, PDBe:6m0q, PDBj:6m0q
PDBsum6m0q
PubMed38009977
UniProtQ50925|HAO_NITEU Hydroxylamine oxidoreductase (Gene Name=hao1)

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