Structure of PDB 8wix Chain B Binding Site BS01

Receptor Information
>8wix 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 IDHEM
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,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-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(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 3.385CC1=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 12.01C=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
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain8wix Chain B Residue 201 [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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PDB8wix The unique allosteric property of crocodilian haemoglobin elucidated by cryo-EM.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		Y41 F42 H44 H63 V67 S70 L88 H92 F96 V98 F103 L106 L141
Binding residue
(residue number reindexed from 1)		Y41 F42 H44 H63 V67 S70 L88 H92 F96 V98 F103 L106 L141
Annotation score4
External links
PDB RCSB:8wix, PDBe:8wix, PDBj:8wix
PDBsum8wix
PubMed39090102
UniProtP02130|HBB_ALLMI Hemoglobin subunit beta (Gene Name=HBB)

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