Structure of PDB 3p6z Chain B Binding Site BS02
Receptor Information
>3p6z Chain B (length=255) Species:
9606
(Homo sapiens) [
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IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTA
GQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGD
SGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVI
DQFGE
Ligand information
Ligand ID
0G6
InChI
InChI=1S/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+,18-/m1/s1
InChIKey
DVFLYEYCMMLBTQ-VSZNYVQBSA-O
SMILES
Software
SMILES
ACDLabs 12.01
O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)C2N(C(=O)C(N)Cc1ccccc1)CCC2
CACTVS 3.370
N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
CACTVS 3.370
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
OpenEye OEToolkits 1.7.6
c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)N
OpenEye OEToolkits 1.7.6
c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N
Formula
C21 H34 Cl N6 O3
Name
D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide;
PPACK
ChEMBL
DrugBank
DB06841
ZINC
PDB chain
3p6z Chain B Residue 707 [
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Receptor-Ligand Complex Structure
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PDB
3p6z
Structural basis of thrombin-mediated factor V activation: the Glu666-Glu672 sequence is critical for processing at the heavy chain-B domain junction.
Resolution
1.7 Å
Binding residue
(original residue number in PDB)
H406 Y410 L459 I542 D562 A563 S568 W590 G591
Binding residue
(residue number reindexed from 1)
H43 Y47 L96 I175 D195 A196 S201 W223 G224
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
H406 D462 E565 G566 D567 S568 G569
Catalytic site (residue number reindexed from 1)
H43 D99 E198 G199 D200 S201 G202
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:3p6z
,
PDBe:3p6z
,
PDBj:3p6z
PDBsum
3p6z
PubMed
21555742
UniProt
P00734
|THRB_HUMAN Prothrombin (Gene Name=F2)
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