Structure of PDB 1vhb Chain A Binding Site BS01

Receptor Information
>1vhb Chain A (length=135) Species: 61 (Vitreoscilla stercoraria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDQQTINIIKATVPVLKEHGVTITTTFYKNLFAKHPEVRPLFQPKALAMT
VLAAAQNIENLPAILPAVKKIAVKHCQAGVAAAHYPIVGQELLGAIKEVL
GDAATDDILDAWGKAYGVIADVFIQVEADLYAQAV
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 chain1vhb Chain A Residue 150 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vhb Unusual structure of the oxygen-binding site in the dimeric bacterial hemoglobin from Vitreoscilla sp.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		F43 P54 L57 T60 I81 K84 H85 V90 H94 Y95 V98 F133
Binding residue
(residue number reindexed from 1)		F42 P44 L47 T50 I71 K74 H75 V80 H84 Y85 V88 F123
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005344 oxygen carrier activity
GO:0008941 nitric oxide dioxygenase NAD(P)H activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0071949 FAD binding
Biological Process
GO:0015671 oxygen transport
GO:0046210 nitric oxide catabolic process
GO:0071500 cellular response to nitrosative stress

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Molecular Function
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Biological Process
External links
PDB RCSB:1vhb, PDBe:1vhb, PDBj:1vhb
PDBsum1vhb
PubMed9115439
UniProtP04252|BAHG_VITST Bacterial hemoglobin (Gene Name=vhb)

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