Structure of PDB 1c1v Chain H Binding Site BS03

Receptor Information
>1c1v Chain H (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
GE
Ligand information
Ligand IDBAB
InChIInChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+3
InChIKeyQZKOOEFIMWKZPK-UHFFFAOYSA-Q
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)[nH]c([nH+]2)Cc3[nH]c4cc(ccc4n3)C(=[NH2+])N
ACDLabs 10.04n2c1ccc(cc1nc2Cc4[nH+]c3ccc(C(=[NH2+])\N)cc3n4)\C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2nc(Cc3[nH]c4cc(ccc4[nH+]3)C(N)=[NH2+])[nH]c2c1
FormulaC17 H19 N8
NameBIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE
ChEMBL
DrugBankDB01705
ZINC
PDB chain1c1v Chain H Residue 410 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1c1v Design of potent selective zinc-mediated serine protease inhibitors.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		K60F D195 A196 E198 W221 G222 G225
Binding residue
(residue number reindexed from 1)		K52 D192 A193 E195 W220 G221 G223
Annotation score1
Binding affinityMOAD: Ki=0.023uM
PDBbind-CN: -logKd/Ki=7.64,Ki=0.023uM
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:1c1v, PDBe:1c1v, PDBj:1c1v
PDBsum1c1v
PubMed9468142
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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