Structure of PDB 4bv5 Chain A Binding Site BS02

Receptor Information
>4bv5 Chain A (length=78) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CYHGNGQSYRGTFSTTVTGRTCQSWSSMTPHRHQRTPENYPNDGLTMNYC
RNPDADTGPWCFTMDPSIRWEYCALTRC
Ligand information
Ligand ID5C3
InChIInChI=1S/C14H20N2O3S/c15-10-11-6-8-12(9-7-11)14(17)16-20(18,19)13-4-2-1-3-5-13/h1-5,11-12H,6-10,15H2,(H,16,17)/t11-,12-
InChIKeyBCEUUNKKXUMFST-HAQNSBGRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)S(=O)(=O)NC(=O)C2CCC(CC2)CN
CACTVS 3.385NC[C@H]1CC[C@@H](CC1)C(=O)N[S](=O)(=O)c2ccccc2
ACDLabs 12.01O=S(=O)(c1ccccc1)NC(=O)C2CCC(CN)CC2
CACTVS 3.385NC[CH]1CC[CH](CC1)C(=O)N[S](=O)(=O)c2ccccc2
FormulaC14 H20 N2 O3 S
Name4-(aminomethyl)-N-(benzenesulfonyl)cyclohexanecarboxamide
ChEMBL
DrugBank
ZINC
PDB chain4bv5 Chain B Residue 1081 [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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PDB4bv5 Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A)
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D67 P68 S69
Binding residue
(residue number reindexed from 1)		D65 P66 S67
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.-
External links
PDB RCSB:4bv5, PDBe:4bv5, PDBj:4bv5
PDBsum4bv5
PubMed
UniProtP08519|APOA_HUMAN Apolipoprotein(a) (Gene Name=LPA)

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