Structure of PDB 1nu7 Chain F Binding Site BS02

Receptor Information
>1nu7 Chain F (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTA
NVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDA
CEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWI
QKVIDQFG
Ligand information
Ligand ID0ZJ
InChIInChI=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
InChIKeyAZCCJYZROBVYNQ-ZSYWTGECSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)C(CCl)O)NC(=O)CS
ACDLabs 12.01O=C(NC(CCCNC(=[NH2+])\\N)C(O)CCl)C2N(C(=O)C(NC(=O)CS)Cc1ccccc1)CCC2
CACTVS 3.385NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)CS)[C@H](O)CCl
OpenEye OEToolkits 1.7.5c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)NC(=O)CS
CACTVS 3.385NC(=[NH2+])NCCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)NC(=O)CS)[CH](O)CCl
FormulaC23 H36 Cl N6 O4 S
NameN-(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 chain1nu7 Chain F Residue 299 [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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PDB1nu7 Staphylocoagulase is a prototype for the mechanism of cofactor-induced zymogen activation
Resolution2.2 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 score1
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

View graph for
Biological Process
External links
PDB RCSB:1nu7, PDBe:1nu7, PDBj:1nu7
PDBsum1nu7
PubMed14523451
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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