Structure of PDB 4bvd Chain A Binding Site BS01

Receptor Information
>4bvd 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 IDBU6
InChIInChI=1S/C14H16ClFN4O2S/c15-10-1-2-13(16)14(7-10)23(21,22)19-11-8-18-20(9-11)12-3-5-17-6-4-12/h1-2,7-9,12,17,19H,3-6H2
InChIKeyXMUAZEINLRUFHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1Cl)S(=O)(=O)Nc2cnn(c2)C3CCNCC3)F
CACTVS 3.385Fc1ccc(Cl)cc1[S](=O)(=O)Nc2cnn(c2)C3CCNCC3
ACDLabs 12.01Clc1cc(c(F)cc1)S(=O)(=O)Nc2cn(nc2)C3CCNCC3
FormulaC14 H16 Cl F N4 O2 S
Name5-chloro-2-fluoro-N-[1-(4-piperidyl)pyrazol-4-yl]benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000098208708
PDB chain4bvd Chain A Residue 1082 [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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PDB4bvd Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A)
Resolution1.68 Å
Binding residue
(original residue number in PDB)		H33 D55 D57 W62 F64 R71 W72
Binding residue
(residue number reindexed from 1)		H33 D54 D56 W60 F62 R69 W70
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.-
External links
PDB RCSB:4bvd, PDBe:4bvd, PDBj:4bvd
PDBsum4bvd
PubMed
UniProtP08519|APOA_HUMAN Apolipoprotein(a) (Gene Name=LPA)

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