Structure of PDB 1z1n Chain X Binding Site BS02

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 information
Ligand IDHEC
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,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-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=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 1.5.0CC=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 3.341C\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 3.341CC=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
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain1z1n Chain X Residue 602 [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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PDB1z1n Crystal Structure of the sixteen heme cytochrome from Desulfovibrio gigas
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F34 K38 H39 L43 C53 F65 C85 C88 H89 Y96 P100 R107 C108
Binding residue
(residue number reindexed from 1)		F24 K28 H29 L33 C43 F55 C75 C78 H79 Y86 P90 R97 C98
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:1z1n, PDBe:1z1n, PDBj:1z1n
PDBsum1z1n
PubMed
UniProtT2G9Q2

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