Structure of PDB 1bmm Chain H Binding Site BS03

Receptor Information
>1bmm Chain H (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 IDBM2
InChIInChI=1S/C23H32N6O5S/c24-23(25)26-11-3-8-21(31)27-14-18-7-4-12-29(18)22(32)20(15-30)28-35(33,34)19-10-9-16-5-1-2-6-17(16)13-19/h1-2,5-6,9-10,13,18,20,28,30H,3-4,7-8,11-12,14-15H2,(H,27,31)(H4,24,25,26)/t18-,20-/m0/s1
InChIKeyNTVCMEJZWNSEFW-ICSRJNTNSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N1C(CNC(=O)CCCNC(=[N@H])N)CCC1)C(NS(=O)(=O)c3cc2ccccc2cc3)CO
CACTVS 3.370NC(=N)NCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)N[S](=O)(=O)c2ccc3ccccc3c2
OpenEye OEToolkits 1.7.0c1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3CNC(=O)CCCNC(=N)N
CACTVS 3.370NC(=N)NCCCC(=O)NC[CH]1CCCN1C(=O)[CH](CO)N[S](=O)(=O)c2ccc3ccccc3c2
OpenEye OEToolkits 1.7.0c1ccc2cc(ccc2c1)S(=O)(=O)NC(CO)C(=O)N3CCCC3CNC(=O)CCCNC(=N)N
FormulaC23 H32 N6 O5 S
NameS-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRROLIDINYL] METHYL]BUTANAMIDE;
BMS-186282
ChEMBLCHEMBL138783
DrugBank
ZINCZINC000003831642
PDB chain1bmm Chain H Residue 1 [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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PDB1bmm Crystallographic determination of the structures of human alpha-thrombin complexed with BMS-186282 and BMS-189090.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D L99 E192 S195 W215 G216 E217 G219
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 L96 E202 S205 W227 G228 E229 G230
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,Ki=79nM
BindingDB: IC50=390nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1bmm, PDBe:1bmm, PDBj:1bmm
PDBsum1bmm
PubMed8745399
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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