Structure of PDB 8wiz Chain A Binding Site BS01

Receptor Information
>8wiz Chain A (length=141) Species: 8496 (Alligator mississippiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLSMEDKSNVKAIWGKASGHLEEYGAEALERMFCAYPQTKIYFPHFDMSH
NSAQIRAHGKKVFSALHEAVNHIDDLPGALCRLSELHAHSLRVDPVNFKF
LAHCVLVVFAIHHPSALSPEIHASLDKFLCAVSAVLTSKYR
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 chain8wiz Chain A Residue 200 [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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PDB8wiz The unique allosteric property of crocodilian haemoglobin elucidated by cryo-EM.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F43 H45 H58 L66 R82 L83 H87 L91 V93 N97 F98 L101 L136
Binding residue
(residue number reindexed from 1)		F43 H45 H58 L66 R82 L83 H87 L91 V93 N97 F98 L101 L136
Annotation score4
External links
PDB RCSB:8wiz, PDBe:8wiz, PDBj:8wiz
PDBsum8wiz
PubMed39090102
UniProtP01999|HBA_ALLMI Hemoglobin subunit alpha (Gene Name=HBA)

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