Structure of PDB 9ckv Chain A Binding Site BS03

Receptor Information
>9ckv Chain A (length=446) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNLDAEAPAVLSGPPGSFFGFSVEFYRPGVSVLVGAPKANTSQPGVLQGG
AVYLCPWGASPTQCTPIEFDSKGSRLLESSLSSSEGEEPVEYKSLQWFGA
TVRAHGSSILACAPLYSWRTEKEPLSDPVGTCYLSTDNFTRILEYAPCRS
DFSWAAGQGYCQGGFSAEFTKTGRVVLGGPGSYFWQGQILSATQEQIAES
YYPEYLINLVQGQLQTRQASSIYDDSYLGYSVAVGEFSGDDTEDFVAGVP
KGNLTYGYVTILNGSDIRSLYNFSGEQMASYFGYAVAATDVNGDGLDDLL
VGAPLLMDRTPDGRPQEVGRVYVYLQHPAGIEPTPTLTLTGHDEFGRFGS
SLTPLGDLDQDGYNDVAIGAPFGGETQQGVVFVFPGGPGGLGSKPSQVLQ
PLWAASHTPDFFGSALRGGRDLDGNGYPDLIVGSFGVDKAVVYRGR
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain9ckv Chain A Residue 1201 [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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PDB9ckv De Novo Design of Integrin alpha5beta1 Modulating Proteins for Regenerative Medicine
Resolution3.19 Å
Binding residue
(original residue number in PDB)		D293 N295 D297 L299 D301
Binding residue
(residue number reindexed from 1)		D290 N292 D294 L296 D298
Annotation score4
External links
PDB RCSB:9ckv, PDBe:9ckv, PDBj:9ckv
PDBsum9ckv
PubMed
UniProtP08648|ITA5_HUMAN Integrin alpha-5 (Gene Name=ITGA5)

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