Structure of PDB 1nu7 Chain F Binding Site BS02
Receptor Information
>1nu7 Chain F (length=258) Species:
9606
(Homo sapiens) [
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IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTA
NVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDA
CEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWI
QKVIDQFG
Ligand information
Ligand ID
0ZJ
InChI
InChI=1S/C23H35ClN6O4S/c24-13-19(31)16(8-4-10-27-23(25)26)29-21(33)18-9-5-11-30(18)22(34)17(28-20(32)14-35)12-15-6-2-1-3-7-15/h1-3,6-7,16-19,31,35H,4-5,8-14H2,(H,28,32)(H,29,33)(H4,25,26,27)/p+1/t16-,17+,18-,19+/m0/s1
InChIKey
AZCCJYZROBVYNQ-ZSYWTGECSA-O
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.5
c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)C(CCl)O)NC(=O)CS
ACDLabs 12.01
O=C(NC(CCCNC(=[NH2+])\\N)C(O)CCl)C2N(C(=O)C(NC(=O)CS)Cc1ccccc1)CCC2
CACTVS 3.385
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)CS)[C@H](O)CCl
OpenEye OEToolkits 1.7.5
c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)NC(=O)CS
CACTVS 3.385
NC(=[NH2+])NCCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)NC(=O)CS)[CH](O)CCl
Formula
C23 H36 Cl N6 O4 S
Name
N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide;
ATA-FPR-CH2Cl;
ATA-PPACK
ChEMBL
DrugBank
ZINC
PDB chain
1nu7 Chain F Residue 299 [
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Receptor-Ligand Complex Structure
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PDB
1nu7
Staphylocoagulase is a prototype for the mechanism of cofactor-induced zymogen activation
Resolution
2.2 Å
Binding residue
(original residue number in PDB)
H57 Y60A W60D L99 I174 D189 A190 S195 S214 W215 G216 E217 G219
Binding residue
(residue number reindexed from 1)
H43 Y47 W50 L96 I179 D199 A200 S205 S226 W227 G228 E229 G230
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
C42 N98 M201 K202 S203 P204 N205
Catalytic site (residue number reindexed from 1)
C28 N95 M211 K212 S213 P214 N217
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
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Biological Process
External links
PDB
RCSB:1nu7
,
PDBe:1nu7
,
PDBj:1nu7
PDBsum
1nu7
PubMed
14523451
UniProt
P00734
|THRB_HUMAN Prothrombin (Gene Name=F2)
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