Structure of PDB 7d9g Chain B Binding Site BS02
Receptor Information
>7d9g Chain B (length=588) Species:
208964
(Pseudomonas aeruginosa PAO1) [
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GRYYPPALTGLRGSHPGAFEVAHQMGWEKKTFDVDHLPIEEEYDLVVVGG
GISGLAAAWFYRERHPAARILVIENHDDFGGHAKRNEFQAGGRTILGYGG
SESLQSPNALYSEDAKHLLKRLGVELKRFETAFDTDFYPGLGLSRAVFFD
KASFGVDKLVSGDPTPMVADEVPRDRLNARSWRAFIGDFPLSREDREALI
ALYESPRDYLAGKSVEEKETYLAKTSYRDYLLKNVGLSETSVKYFQGRSN
DFSALGADALPAADAYAAGFPGFDALGLPQPSEEAQAEMDEPYIYHFPDG
NASLARLMVRDLIPAVAPGRGMEDIVMARFDYSKLDLAGHPVRLRLNSTA
VSVRNRAGGVDVGYSRAGRLHRVRGKHCVMACYNMMVPYLLRDLSEEQAH
ALSQNVKFPLVYTKVLLRNWQAWKTLGIHEIYAPTLPYSRIKLDFPVDLG
SYRHPRDPRQPIGVHMVYVPTTPNAGMDARTQARVGRSKLYAMSFEQLEK
DIRDQLQAMLGPAGFDHRRDITGITVNRWSHGYSYFMNTLYDDEAESEAL
MELARSKVGNVAIANSDAAWDAYAHAAIDQAVRAVREL
Ligand information
Ligand ID
HEM
InChI
InChI=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,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey
KABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01
C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
Formula
C34 H32 Fe N4 O4
Name
PROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBank
DB18267
ZINC
PDB chain
7d9g Chain B Residue 702 [
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Receptor-Ligand Complex Structure
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PDB
7d9g
Structure of Pseudomonas aeruginosa spermidine dehydrogenase: a polyamine oxidase with a novel heme-binding fold.
Resolution
2.4 Å
Binding residue
(original residue number in PDB)
S45 F50 A53 H54 W58 N106 Y414 M416 Y420 R518 S519 Y522 R559 S561 H562
Binding residue
(residue number reindexed from 1)
S14 F19 A22 H23 W27 N75 Y383 M385 Y389 R487 S488 Y491 R528 S530 H531
Annotation score
1
Enzymatic activity
Enzyme Commision number
1.5.99.6
: spermidine dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0016491
oxidoreductase activity
GO:0046872
metal ion binding
View graph for
Molecular Function
External links
PDB
RCSB:7d9g
,
PDBe:7d9g
,
PDBj:7d9g
PDBsum
7d9g
PubMed
34741591
UniProt
Q9HXS8
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