Structure of PDB 1jmx Chain A Binding Site BS01

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 1001 [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)		S40 R43 T99 C100 C103 H104 R108 V109 Q112 L122 H126 W130 N489 P491
Binding residue
(residue number reindexed from 1)		S39 R42 T98 C99 C102 H103 R107 V108 Q111 L121 H125 W129 N488 P490
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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