Structure of PDB 1jmx Chain A Binding Site BS02

Receptor Information
>1jmx Chain A (length=493) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQGPSLLQNKCMGCHIPEGNDTYSRISHQRKTPEGWLMSIARMQVMHGLQ
ISDDDRRTLVKYLADKQGLAPSETDGVRYAMERRLNTVEQFDTQLSETCG
RCHSGARVALQRRPAKEWEHLVNFHLGQWPSLEYQAQARDRDWLPIALQQ
VVPDLAKRYPLESAAWAEWQKARPKADALPGQWAFSGHMLAKGDVRGVMS
VTPDQGDTFKVEVKGAYADGTPFNGSGSAILYNGYEWRGNVKVGDANLRQ
VFAALDGEMKGRMFEAEHDERGLDFTAVKEGKARLLAVQPAFIKAGGESE
ITLVGSGLAGKPDLGAGVEVTEVLEQTPTLVRLKARAAADAKPGQREVAV
GTLKGVNLAVYDKVEEVKVVPAFSIARIGENGASVPKVQGRFEAEAWGKD
ANGQPLRIGYLPASWKVEPFNERAVEDEDVKFAGKMQADGVFVPGGAGPN
PERKMMTNNAGNLKVIATLADGGQTGEGHMIVTVQRWNNPPLP
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 chain1jmx Chain A Residue 1002 [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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PDB1jmx Crystal structure of quinohemoprotein amine dehydrogenase from Pseudomonas putida. Identification of a novel quinone cofactor encaged by multiple thioether cross-bridges.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C12 C15 H16 R26 I27 Q30 R43 M44 H48 L50 R114 F125
Binding residue
(residue number reindexed from 1)		C11 C14 H15 R25 I26 Q29 R42 M43 H47 L49 R113 F124
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:1jmx, PDBe:1jmx, PDBj:1jmx
PDBsum1jmx
PubMed11704672
UniProtQ8VW85

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