Structure of PDB 4ymp Chain C Binding Site BS02
Receptor Information
>4ymp Chain C (length=103) Species:
1392
(Bacillus anthracis) [
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DAVIKAYKDNSDEESYATVYIKDPKLTIRIITATLKDSDFFDYLKVFHDV
KVLSEDKRKHGTKVIQFEVLGKRYNMQMHILIPTLGYDKEFKIQFEVNMR
TFV
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
4ymp Chain C Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
4ymp
Crystal structure of the Bacillus anthracis Hal NEAT domain in complex with heme
Resolution
3.15 Å
Binding residue
(original residue number in PDB)
K19 S26 Y27 Y31 I105 Y112 K114 F116
Binding residue
(residue number reindexed from 1)
K8 S15 Y16 Y20 I80 Y87 K89 F91
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0046872
metal ion binding
View graph for
Molecular Function
External links
PDB
RCSB:4ymp
,
PDBe:4ymp
,
PDBj:4ymp
PDBsum
4ymp
PubMed
UniProt
A0A1C7D116
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