Structure of PDB 4bv5 Chain A Binding Site BS01

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 A 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)		H33 Q34 R35 D55 D57 W62 F64 R71 W72
Binding residue
(residue number reindexed from 1)		H33 Q34 R35 D54 D56 W60 F62 R69 W70
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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