Structure of PDB 1xmn Chain F Binding Site BS03
Receptor Information
>1xmn Chain F (length=254) Species:
9606
(Homo sapiens) [
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IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTG
QPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDS
GGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVID
QFGE
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
1xmn Chain F Residue 1 [
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Receptor-Ligand Complex Structure
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PDB
1xmn
Crystal structure of thrombin bound to heparin
Resolution
1.85 Å
Binding residue
(original residue number in PDB)
H57 Y60A W60D D189 A190 C191 S195 W215 G216
Binding residue
(residue number reindexed from 1)
H43 Y47 W50 D194 A195 C196 S200 W222 G223
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1)
H43 D99 E197 G198 D199 S200 G201
Enzyme Commision number
3.4.21.5
: thrombin.
Gene Ontology
Molecular Function
GO:0004252
serine-type endopeptidase activity
GO:0005509
calcium ion binding
Biological Process
GO:0006508
proteolysis
GO:0007596
blood coagulation
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:1xmn
,
PDBe:1xmn
,
PDBj:1xmn
PDBsum
1xmn
PubMed
15548541
UniProt
P00734
|THRB_HUMAN Prothrombin (Gene Name=F2)
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