Structure of PDB 1duw Chain A Binding Site BS07

Receptor Information
>1duw Chain A (length=289) Species: 876 (Desulfovibrio desulfuricans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPTDSGAPSAIVMFPVSAKPNPKGAAMKPAVFNHLAHEKKIANCETCHHT
GDPVACSTCHTTEGKAEGNFVTLDRAMHATNIAKRAKGNTPVSCVSCHEQ
QTKERRECAGCHAIVTPKRDQAWCATCHNVTSSMTPEQMQQGIKGKLPPD
QNEALAAETVLNHKPVQPLTAMQGPYKVSIDALADKYEPSNFTHRRHMAS
LMERIKGDKLAEAFHNKPETLCATCHHRSPLSATPPKCGSCHTKEIDPAN
PNRPNLKAAYHLQCMGCHQGMNVGRPKNTDCTTCHKARP
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 chain1duw Chain A Residue 299 [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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PDB1duw Three-dimensional structure of the nonaheme cytochrome c from Desulfovibrio desulfuricans Essex in the Fe(III) state at 1.89 A resolution.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		I183 D184 L186 A187 D188 K189 Y190 K260 Y263 H264 M268 H271 N281 C284 C287 H288
Binding residue
(residue number reindexed from 1)		I180 D181 L183 A184 D185 K186 Y187 K257 Y260 H261 M265 H268 N278 C281 C284 H285
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:1duw, PDBe:1duw, PDBj:1duw
PDBsum1duw
PubMed11170457
UniProtQ9XCU0

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