Structure of PDB 3pi4 Chain B Binding Site BS01
Receptor Information
>3pi4 Chain B (length=151) Species:
244486
(Phacoides pectinatus) [
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TTLTNPQKAAIRSSWSKFMDNGVSNGQGFYMDLFKAHPETLTPFKSLFGG
LTLAQLQDNPKMKAQSLVFCNGMSSFVDHLDDNDMLVVLIQKMAKLHNNR
GIRASDLRTAYDILIHYMEDHNHMVGGAKDAWEVFVGFICKTLGDYMKEL
S
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
3pi4 Chain B Residue 500 [
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Receptor-Ligand Complex Structure
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PDB
3pi4
Two-step counterdiffusion protocol for the crystallization of heamoglobin II from Lucina pectinata in the pH range 4-9
Resolution
3.17 Å
Binding residue
(original residue number in PDB)
P43 L47 Q65 V68 F69 M93 L96 H97 R100 I102 L107 Y111
Binding residue
(residue number reindexed from 1)
P43 L47 Q65 V68 F69 M93 L96 H97 R100 I102 L107 Y111
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0019825
oxygen binding
GO:0020037
heme binding
View graph for
Molecular Function
External links
PDB
RCSB:3pi4
,
PDBe:3pi4
,
PDBj:3pi4
PDBsum
3pi4
PubMed
UniProt
P41261
|GLB2_PHAPT Hemoglobin-2
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