Structure of PDB 4c16 Chain A Binding Site BS02

Receptor Information
>4c16 Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WSYNTSTEAMTYDEASAYCQQRYTHLVAIQNKEEIEYLNSILSYSPSYYW
IGIRKVNNVWVWVGTQKPLTEEAKNWAPGEPNNRQKDEDCVEIYIKREKD
VGMWNDERCSKKKLALCYTAACTNTSCSGHGECVETINNYTCKCDPGFSG
LKCEQIVNCTALESPEHGSLVCSHPLGNFSYNSSCSISCDRGYLPSSMET
MQCMSSGEWSAPIPACNVVECDAVTNPANGFVECFQNPGSFPWNTTCTFD
CEEGFELMGAQSLQCTSSGNWDNEKPTCKA
Ligand information
Ligand ID4WC
InChIInChI=1S/C9H16O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8,10H,1-6H2,(H,11,12)/t8-/m0/s1
InChIKeyWMHUKKRNWMPXKB-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1CCC(CC1)C[C@@H](C(=O)O)O
OpenEye OEToolkits 1.9.2C1CCC(CC1)CC(C(=O)O)O
CACTVS 3.385O[CH](CC1CCCCC1)C(O)=O
CACTVS 3.385O[C@@H](CC1CCCCC1)C(O)=O
ACDLabs 12.01O=C(O)C(O)CC1CCCCC1
FormulaC9 H16 O3
Name(S)-CYCLOHEXYL LACTIC ACID
ChEMBL
DrugBank
ZINCZINC000039279400
PDB chain4c16 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c16 E-Selectin Ligand Complexes Adopt an Extended High-Affinity Conformation.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		Y48 R97
Binding residue
(residue number reindexed from 1)		Y48 R97
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0016020 membrane

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Biological Process
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Cellular Component
External links
PDB RCSB:4c16, PDBe:4c16, PDBj:4c16
PDBsum4c16
PubMed26117840
UniProtP16581|LYAM2_HUMAN E-selectin (Gene Name=SELE)

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