Structure of PDB 1z1n Chain X Binding Site BS10

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 610 [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)		F278 H283 F286 T334 C337 C340 H341 R348 S449 P450 M451 H454
Binding residue
(residue number reindexed from 1)		F266 H271 F274 T322 C325 C328 H329 R336 S435 P436 M437 H440
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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