Structure of PDB 5jbc Chain S Binding Site BS02
Receptor Information
>5jbc Chain S (length=235) Species:
9606
(Homo sapiens) [
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IVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKIT
VVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINTYNHDIALLELDEPLV
LNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGRSALVLQYLRVPL
VDRATCLRSTKFTITNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLT
GIVSWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT
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
Software
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
ChEMBL
DrugBank
DB06841
ZINC
PDB chain
5jbc Chain S Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
5jbc
Releasing the brakes in coagulation Factor IXa by co-operative maturation of the substrate-binding site.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
H57 Y99 F174 D189 S190 S195 S214 W215 G216
Binding residue
(residue number reindexed from 1)
H41 Y86 F162 D179 S180 S185 S204 W205 G206
Annotation score
1
Enzymatic activity
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
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Molecular Function
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Biological Process
External links
PDB
RCSB:5jbc
,
PDBe:5jbc
,
PDBj:5jbc
PDBsum
5jbc
PubMed
27208168
UniProt
P00740
|FA9_HUMAN Coagulation factor IX (Gene Name=F9)
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