Structure of PDB 8vc8 Chain A Binding Site BS01

Receptor Information
>8vc8 Chain A (length=197) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSIEELAKIAKKIAEELYPEILKEVGDEEFAEKLSRGLAIAGVALAVAGV
PLEEIVKASPEQVKELEPLFEKAGRIEAQIAQVLTGEPEEDLEKAAKAVA
AGAYFGALVIAGVPFEEAAKEVAKFLEGLTPEEIARFAQRCPALVKAAPE
ILKRDSITPEEFAKLLIEHKEELLELGRLGLPYLLKAYKMAKELLGS
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 chain8vc8 Chain A Residue 302 [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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PDB8vc8 Generalized biomolecular modeling and design with RoseTTAFold All-Atom.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K33 R36 A98 V99 G102 C141 P142 A143
Binding residue
(residue number reindexed from 1)		K33 R36 A98 V99 G102 C141 P142 A143
Annotation score4
External links