Structure of PDB 1duw Chain A Binding Site BS03

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 295 [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)		T105 C111 C114 H115 V118 P120 K121 R122 W126 I208 D211 A214 F217 H218 T223 L224 T227
Binding residue
(residue number reindexed from 1)		T102 C108 C111 H112 V115 P117 K118 R119 W123 I205 D208 A211 F214 H215 T220 L221 T224
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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