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Receptor Information

>1z1n Chain X (length=516) Species: 879 (Megalodesulfovibrio gigas) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PKVDAIVIDTAAVFGKLEQPGVVFYHEKHTTALEKMAKDCTSCHVETEGK
LSFKFARTVDPTSKNAMAEQYHANCMACHEKVVGSYPTAPQAAECKRCHV
GPGVEGATVTPKPSLDLNLHGRHVVAEAKRLQVKEDESCKACHHTYDEAQ
KKLVYAKGEEGSCVYCHKQEPLPSPVDRVVPSTRDASHESCVNCHLSTRK
AQTESGPVLCVGCHTAEAQAAWKKTAETPRLFRGQPDATLLVAGAATANG
TVDVNWAAAGPGPVAFDHKAHEGFVGNCVTCHHPTQTGGSLAACGVACHT
TTGSKDGNFVTTAQSAHQLGVTTSCVGCHTTQANARKECAGCHAPMQKTA
LSQNSCIQCHEAGFPTSGTQTLGKEEREATAAKILAAKDEKPKTVPLENV
PEKLTLNYMKGDEWQAAEFPHRKIYQKLVEEAAKSPMANHFHGDALTMCS
GCHHNAKPSLNPPKCASCHSKPFQERTANQPGLKGAFHNQCIGCHQEMQV
NPKATDCQGCHKPKNS

Ligand ID

HEC

InChI

InChI=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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;

InChIKey

HXQIYSLZKNYNMH-LJNAALQVSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0	CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341	C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341	CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C

Formula

C34 H34 Fe N4 O4

Name

HEME C

ChEMBL

DrugBank

ZINC

PDB chain

1z1n Chain X Residue 616 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1z1n Crystal Structure of the sixteen heme cytochrome from Desulfovibrio gigas
Resolution	2.1 Å
Binding residue (original residue number in PDB)	L418 N419 Y420 M421 D426 E427 W428 K498 H502 I506 H509 A518 C521 C524 H525
Binding residue (residue number reindexed from 1)	L406 N407 Y408 M409 D412 E413 W414 K484 H488 I492 H495 A504 C507 C510 H511
Annotation score	4

Enzyme Commision number

	Molecular Function
GO:0009055	electron transfer activity
GO:0020037	heme binding

PDB	RCSB:1z1n, PDBe:1z1n, PDBj:1z1n
PDBsum	1z1n
PubMed
UniProt	T2G9Q2

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Structure of PDB 1z1n Chain X Binding Site BS16