Structure of PDB 9ckv Chain A Binding Site BS02

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 ID

MAN

InChI

InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1

InChIKey

WQZGKKKJIJFFOK-PQMKYFCFSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.341	OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341	OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
ACDLabs 10.04	OC1C(O)C(OC(O)C1O)CO

Formula

C6 H12 O6

Name

alpha-D-mannopyranose;
alpha-D-mannose;
D-mannose;
mannose

PDB chain

9ckv Chain G Residue 5 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9ckv De Novo Design of Integrin alpha5beta1 Modulating Proteins for Regenerative Medicine
Resolution	3.19 Å
Binding residue (original residue number in PDB)	A222 S223
Binding residue (residue number reindexed from 1)	A219 S220
Annotation score	4

External links

PDB	RCSB:9ckv, PDBe:9ckv, PDBj:9ckv
PDBsum	9ckv
PubMed
UniProt	P08648\|ITA5_HUMAN Integrin alpha-5 (Gene Name=ITGA5)

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