Structure of PDB 1gka Chain B Binding Site BS01

Receptor Information
>1gka Chain B (length=174) Species: 6707 (Homarus gammarus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DGIPSFVTAGKCASVANQDNFDLRRYAGRWYQTHIIENAYQPVTRCIHSN
YEYSTNDYGFKVTTAGFNPNDEYLKIDFKVYPTKEFPAAHMLIDAPSVFA
APYEVIETDYETYSCVYSCITTDNYKSEFAFVFSRTPQTSGPAVEKTAAV
FNKNGVEFSKFVPVSHTAECVYRA
Ligand information
Ligand IDAXT
InChIInChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
InChIKeyMQZIGYBFDRPAKN-UWFIBFSHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C
CACTVS 3.341CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)[CH](O)CC2(C)C
CACTVS 3.341CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C
ACDLabs 10.04O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C(=O)C(O)CC1(C)C)C)C)C)C)C)C(C)(C)CC2O)C
OpenEye OEToolkits 1.5.0CC1=C(C(C[C@@H](C1=O)O)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C
FormulaC40 H52 O4
NameASTAXANTHIN;
3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE
ChEMBLCHEMBL1255871
DrugBankDB06543
ZINCZINC000100042059
PDB chain1gka Chain A Residue 1182 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gka The Molecular Basis of the Coloration Mechanism in Lobster Shell: Beta -Crustacyanin at 3.2-A Resolution
Resolution3.23 Å
Binding residue
(original residue number in PDB)		F86 H90 A100 A101 P102
Binding residue
(residue number reindexed from 1)		F86 H90 A100 A101 P102
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0031409 pigment binding
Biological Process
GO:0000302 response to reactive oxygen species
GO:0006629 lipid metabolic process
GO:0006950 response to stress
Cellular Component
GO:0005576 extracellular region
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:1gka, PDBe:1gka, PDBj:1gka
PDBsum1gka
PubMed12119396
UniProtP80007|CRA2_HOMGA Crustacyanin-A2 subunit

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