Structure of PDB 1cqx Chain A Binding Site BS01

Receptor Information
>1cqx Chain A (length=403) Species: 106590 (Cupriavidus necator) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTQKTKDIVKATAPVLAEHGYDIIKCFYQRMFEAHPELKNVFNMAHQEQ
GQQQQALARAVYAYAENIEDPNSLMAVLKNIANKHASLGVKPEQYPIVGE
HLLAAIKEVLGNAATDDIISAWAQAYGNLADVLMGMESELYERSAEQPGG
WKGWRTFVIREKRPESDVITSFILEPADGGPVVNFEPGQYTSVAIDVPAL
GLQQIRQYSLSDMPNGRTYRISVKREGGGPQPPGYVSNLLHDHVNVGDQV
KLAAPYGSFHIDVDAKTPIVLISGGVGLTPMVSMLKVALQAPPRQVVFVH
GARNSAVHAMRDRLREAAKTYENLDLFVFYDQPLPEDVQGRDYDYPGLVD
VKQIEKSILLPDADYYICGPIPFMRMQHDALKNLGIHEARIHYEVFGPDL
FAE
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 chain1cqx Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cqx Crystal structure of the flavohemoglobin from Alcaligenes eutrophus at 1.75 A resolution.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F43 N44 I81 H85 L88 V90 Q94 Y95 V98 Y126 L129 A130 L133
Binding residue
(residue number reindexed from 1)		F43 N44 I81 H85 L88 V90 Q94 Y95 V98 Y126 L129 A130 L133
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.12.17: nitric oxide dioxygenase.
Gene Ontology
Molecular Function
GO:0005344 oxygen carrier activity
GO:0008941 nitric oxide dioxygenase NAD(P)H activity
GO:0016491 oxidoreductase activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0071949 FAD binding
Biological Process
GO:0009636 response to toxic substance
GO:0015671 oxygen transport
GO:0046210 nitric oxide catabolic process
GO:0051409 response to nitrosative stress
GO:0071500 cellular response to nitrosative stress
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1cqx, PDBe:1cqx, PDBj:1cqx
PDBsum1cqx
PubMed8557026
UniProtP39662|HMP_CUPNH Flavohemoprotein (Gene Name=hmp)

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