Structure of PDB 4q2k Chain A Binding Site BS01

Receptor Information
>4q2k Chain A (length=231) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CGVPAIQPVLIVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTA
AHCGVTTSDVVVAGEFDQGSSSEKIQKLKIAKVFKNSKNDITLLKLSTAA
SFSQTVSAVCLPSASDDFAAGTTCVTTGWGLTRYANTPDRLQQASLPLLS
NTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWTLVGIVS
WGSSTCSTSTPGVYARVTALVNWVQQTLAAN
Ligand information
Ligand ID5BF
InChIInChI=1S/C36H37N3O6/c40-24-28(22-26-6-2-1-3-7-26)37-36(43)33-23-27-10-15-30(16-11-27)45-21-5-4-20-44-29-13-8-25(9-14-29)12-19-34(41)31-17-18-32(38-31)35(42)39-33/h1-3,6-11,13-18,24,28,33,38H,4-5,12,19-23H2,(H,37,43)(H,39,42)/t28-,33-/m0/s1
InChIKeyAGFHTNIIYCVXSL-UVMMSNCQSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=CC(NC(=O)C3NC(=O)c1ccc(n1)C(=O)CCc4ccc(OCCCCOc2ccc(cc2)C3)cc4)Cc5ccccc5
CACTVS 3.385O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]2Cc3ccc(OCCCCOc4ccc(CCC(=O)c5[nH]c(cc5)C(=O)N2)cc4)cc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C=O)NC(=O)C2Cc3ccc(cc3)OCCCCOc4ccc(cc4)CCC(=O)c5ccc([nH]5)C(=O)N2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C=O)NC(=O)[C@@H]2Cc3ccc(cc3)OCCCCOc4ccc(cc4)CCC(=O)c5ccc([nH]5)C(=O)N2
CACTVS 3.385O=C[CH](Cc1ccccc1)NC(=O)[CH]2Cc3ccc(OCCCCOc4ccc(CCC(=O)c5[nH]c(cc5)C(=O)N2)cc4)cc3
FormulaC36 H37 N3 O6
Name(11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide
ChEMBL
DrugBank
ZINCZINC000098208512
PDB chain4q2k Chain A Residue 301 [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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PDB4q2k Macrocyclic protease inhibitors with reduced peptide character.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C191 S195 S214 W215 G216 S217 S218
Binding residue
(residue number reindexed from 1)		C177 S181 S200 W201 G202 S203 S204
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.48,Ki=33nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 M192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H52 D90 M178 G179 D180 S181 G182
Enzyme Commision number 3.4.21.1: chymotrypsin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0097655 serpin family protein binding
Biological Process
GO:0006508 proteolysis
GO:0007586 digestion
Cellular Component
GO:0005576 extracellular region
GO:0097180 serine protease inhibitor complex

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4q2k, PDBe:4q2k, PDBj:4q2k
PDBsum4q2k
PubMed24903745
UniProtP00766|CTRA_BOVIN Chymotrypsinogen A

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