Structure of PDB 8wiz Chain B Binding Site BS01

Receptor Information

>8wiz Chain B (length=146) Species: 8496 (Alligator mississippiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ASFDAHERKFIVDLWAKVDVAQCGADALSRMLIVYPWKRRYFEHFGKMCN
AHDILHNSKVQEHGKKVLASFGEAVKHLDNIKGHFANLSKLHCEKFHVDP
ENFKLLGDIIIIVLAAHHPEDFSVECHAAFQKLVRQVAAALAAEYH

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

PDB chain

8wiz Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8wiz The unique allosteric property of crocodilian haemoglobin elucidated by cryo-EM.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	F42 H44 H63 V67 S70 L88 H92 F96 N102 F103
Binding residue (residue number reindexed from 1)	F42 H44 H63 V67 S70 L88 H92 F96 N102 F103
Annotation score	4

External links

PDB	RCSB:8wiz, PDBe:8wiz, PDBj:8wiz
PDBsum	8wiz
PubMed	39090102
UniProt	P02130\|HBB_ALLMI Hemoglobin subunit beta (Gene Name=HBB)

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