Structure of PDB 1sb1 Chain H Binding Site BS03

Receptor Information
>1sb1 Chain H (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPS
VLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGP
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
Ligand information
Ligand ID165
InChIInChI=1S/C28H35N5O4S2/c29-28-31-22-14-13-21(17-25(22)38-28)30-26(34)24-12-7-15-33(24)27(35)23(16-19-8-3-1-4-9-19)32-39(36,37)18-20-10-5-2-6-11-20/h2,5-6,10-11,13-14,17,19,23-24,32H,1,3-4,7-9,12,15-16,18H2,(H2,29,31)(H,30,34)/t23-,24+/m1/s1
InChIKeyHDSAIJKTEVRQHF-RPWUZVMVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1sc2cc(NC(=O)[CH]3CCCN3C(=O)[CH](CC4CCCCC4)N[S](=O)(=O)Cc5ccccc5)ccc2n1
ACDLabs 12.01O=S(=O)(NC(C(=O)N1CCCC1C(=O)Nc2ccc3nc(sc3c2)N)CC4CCCCC4)Cc5ccccc5
CACTVS 3.370Nc1sc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC4CCCCC4)N[S](=O)(=O)Cc5ccccc5)ccc2n1
OpenEye OEToolkits 1.7.0c1ccc(cc1)CS(=O)(=O)N[C@H](CC2CCCCC2)C(=O)N3CCC[C@H]3C(=O)Nc4ccc5c(c4)sc(n5)N
OpenEye OEToolkits 1.7.0c1ccc(cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC3C(=O)Nc4ccc5c(c4)sc(n5)N
FormulaC28 H35 N5 O4 S2
NameN-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BENZOTHIAZOL-6-YL)PROLINAMIDE
ChEMBL
DrugBank
ZINCZINC000033359947
PDB chain1sb1 Chain H Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1sb1 Novel non-covalent thrombin inhibitors incorporating P(1) 4,5,6,7-tetrahydrobenzothiazole arginine side chain mimetics
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D N98 I174 D189 A190 S195 W215 G216 E217 G219 R221A
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 N95 I171 D191 A192 S197 W219 G220 E221 G222 R225
Annotation score1
Binding affinityMOAD: Ki=128nM
PDBbind-CN: -logKd/Ki=6.89,Ki=0.128uM
Enzymatic activity
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1sb1, PDBe:1sb1, PDBj:1sb1
PDBsum1sb1
PubMed15051174
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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