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Structure of PDB 1aut Chain C Binding Site BS01

Receptor Information
>1aut Chain C (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIDGKMTRRGDSPWQVVLLDSKKKLACGAVLIHPSWVLTAAHCMDESKKL
LVRLGEYDLRRWEKWELDLDIKEVFVHPNYSKSTTDNDIALLHLAQPATL
SQTIVPICLPDSGLAERELNQAGQETLVTGWGYHSSREKEAKRNRTFVLN
FIKIPVVPHNECSEVMSNMVSENMLCAGILGDRQDACEGDSGGPMVASFH
GTWFLVGLVSWGEGCGLLHNYGVYTKVSRYLDWIHGHIRD
Ligand information
Ligand ID0G6
InChIInChI=1S/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+,18-/m1/s1
InChIKeyDVFLYEYCMMLBTQ-VSZNYVQBSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)C2N(C(=O)C(N)Cc1ccccc1)CCC2
CACTVS 3.370N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
CACTVS 3.370N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)N
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N
FormulaC21 H34 Cl N6 O3
NameD-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide;
PPACK
ChEMBL
DrugBankDB06841
ZINC
PDB chain1aut Chain C Residue 1 [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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PDB1aut The 2.8 A crystal structure of Gla-domainless activated protein C.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H57 T98 T99 D189 A190 C191 S195 S214 W215 G216
Binding residue
(residue number reindexed from 1)		H42 T84 T85 D185 A186 C187 S191 S210 W211 G212
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G193 S195 G196
Catalytic site (residue number reindexed from 1) G189 S191 G192
Enzyme Commision number 3.4.21.69: protein C (activated).
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:1aut, PDBe:1aut, PDBj:1aut
PDBsum1aut
PubMed9003757
UniProtP04070|PROC_HUMAN Vitamin K-dependent protein C (Gene Name=PROC)

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