Structure of PDB 1pfx Chain C Binding Site BS01

Receptor Information
>1pfx Chain C (length=235) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGENAKPGQFPWQVLLNGKIDAFCGGSIINEKWVVTAAHCIEPGVKIT
VVAGEYNTEETEPTEQRRNVIRAIPHHSYNATVNKYSHDIALLELDEPLT
LNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFNRGRSATILQYLKVPL
VDRATCLRSTKFTIYSNMFCAGFHEGGKDSCQGDSGGPHVTEVEGTSFLT
GIISWGEECAVKGKYGIYTKVSRYVNWIKEKTKLT
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 chain1pfx Chain C 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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PDB1pfx X-ray structure of clotting factor IXa: active site and module structure related to Xase activity and hemophilia B.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		H57 Y99 F174 S190 C191 Q192 S195 S214 W215 G216
Binding residue
(residue number reindexed from 1)		H41 Y86 F162 S180 C181 Q182 S185 S204 W205 G206
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57
Catalytic site (residue number reindexed from 1) H41
Enzyme Commision number 3.4.21.22: coagulation factor IXa.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1pfx, PDBe:1pfx, PDBj:1pfx
PDBsum1pfx
PubMed7568220
UniProtP16293|FA9_PIG Coagulation factor IX (Fragment) (Gene Name=F9)

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