Structure of PDB 7ntu Chain B Binding Site BS04
Receptor Information
>7ntu Chain B (length=249) Species:
9606
(Homo sapiens) [
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IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPS
VLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGP
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
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
7ntu Chain B Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
7ntu
Structural and functional analysis of the simultaneous binding of two duplex/quadruplex aptamers to human alpha-thrombin.
Resolution
3.1 Å
Binding residue
(original residue number in PDB)
H57 Y60A L99 I174 D189 A190 S195 S214 W215 G216
Binding residue
(residue number reindexed from 1)
H43 Y47 L96 I171 D191 A192 S197 S218 W219 G220
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 E194 G195 D196 S197 G198
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:7ntu
,
PDBe:7ntu
,
PDBj:7ntu
PDBsum
7ntu
PubMed
33864869
UniProt
P00734
|THRB_HUMAN Prothrombin (Gene Name=F2)
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