Structure of PDB 3f6u Chain H Binding Site BS01

Receptor Information

>3f6u Chain H (length=240) Species: 9606 (Homo sapiens)

LIDGKMTRRGDSPWQVVLLDSKKKLACGAVLIHPSWVLTAAHCMDESKKL
LVRLGEYDLRRWEKWELDLDIKEVFVHPNYSKSTTDNDIALLHLAQPATL
SQTIVPICLPDSGLAERELNQAGQETLVTGWGYHSSREKEAKRNRTFVLN
FIKIPVVPHNECSEVMSNMVSENMLCAGILGDRQDACEGDSGGPMVASFH
GTWFLVGLVSWGEGCGLLHNYGVYTKVSRYLDWIHGHIRD

Ligand information

• Ligand ID: 0G6
• InChI: InChI=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
• InChIKey: DVFLYEYCMMLBTQ-VSZNYVQBSA-O
• SMILES:
  ACDLabs 12.01: O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)C2N(C(=O)C(N)Cc1ccccc1)CCC2
  CACTVS 3.370: N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
  CACTVS 3.370: N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)N
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N
• Formula: C21 H34 Cl N6 O3
• Name: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide;
  PPACK
• DrugBank: DB06841
• PDB chain: 3f6u Chain H Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3f6u Thermodynamic linkage between the S1 site, the Na+ site, and the Ca2+ site in the protease domain of human activated protein C (APC).
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): H57 T99 N174 D189 A190 S195 S214 W215 G216
• Binding residue (residue number reindexed from 1): H42 T85 N168 D185 A186 S191 S210 W211 G212
• Annotation score: 1

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

External links

• PDB: RCSB:3f6u, PDBe:3f6u, PDBj:3f6u
• PDBsum: 3f6u
• PubMed: 12029084
• UniProt: P04070|PROC_HUMAN Vitamin K-dependent protein C (Gene Name=PROC)