Structure of PDB 1z1n Chain X Binding Site BS04

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 604 [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)		S124 L125 H130 H133 V134 S148 C149 C152 H153 E170 G171 C173 L243 R245 N289 C290 V291
Binding residue
(residue number reindexed from 1)		S114 L115 H120 H123 V124 S138 C139 C142 H143 E160 G161 C163 L231 R233 N277 C278 V279
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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