Structure of PDB 4bxw Chain B Binding Site BS02

Receptor Information
>4bxw Chain B (length=287) Species: 8673 (Pseudonaja textilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CRVDNGNCWHFCKHIQCSCAEGYLLGEDGHSCVAGGNFSCGRNIKIVNGM
DCKLGECPWQAALVDEKEGVFCGGTILSPIYVLTAAHCINETETISVVVG
EIDKSRIETGPLLSVDKIYVHKKFVPPQKAYKFDLAAYDYDIAIIQMKTP
IQFSENVVPACLPTADFANQVLMKQDFGIVSGFGRIVEKGPKSKTLKVLK
VPYVDRHTCMVSSETPITPNMFCAGYDTLPRDACQGDSGGPHTTVYRDTH
FITGIVSSGEGCARNGKYGNYTKLSKFIPWIKRIMRQ
Ligand information
Ligand ID0GJ
InChIInChI=1S/C14H27ClN6O5/c15-6-10(22)9(2-1-5-19-14(17)18)21-11(23)7-20-13(26)8(16)3-4-12(24)25/h8-10,22H,1-7,16H2,(H,20,26)(H,21,23)(H,24,25)(H4,17,18,19)/p+1/t8-,9-,10+/m0/s1
InChIKeyXELWNHKFCNMWQO-LPEHRKFASA-O
SMILES
SoftwareSMILES
CACTVS 3.370N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
CACTVS 3.370N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
ACDLabs 12.01O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)CNC(=O)C(N)CCC(=O)O
OpenEye OEToolkits 1.7.0C(CC(C(CCl)O)NC(=O)CNC(=O)C(CCC(=O)O)N)CNC(=[NH2+])N
OpenEye OEToolkits 1.7.0C(C[C@@H]([C@@H](CCl)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N)CNC(=[NH2+])N
FormulaC14 H28 Cl N6 O5
NameL-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide
ChEMBL
DrugBank
ZINC
PDB chain4bxw Chain B Residue 1412 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bxw Crystal Structure of the Prothrombinase Complex from the Venom of Pseudonaja Textilis.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		H211 Y262 D356 A357 C358 Q359 S362 S381 S382 G383 G385
Binding residue
(residue number reindexed from 1)		H87 Y138 D232 A233 C234 Q235 S238 S257 S258 G259 G261
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H211 D265 Q359 G360 D361 S362 G363
Catalytic site (residue number reindexed from 1) H87 D141 Q235 G236 D237 S238 G239
Enzyme Commision number 3.4.21.6: coagulation factor Xa.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0016504 peptidase activator activity
GO:0090729 toxin activity
Biological Process
GO:0002690 positive regulation of leukocyte chemotaxis
GO:0006508 proteolysis
GO:0007596 blood coagulation
GO:0010952 positive regulation of peptidase activity
GO:0035807 induction of blood coagulation in another organism
GO:0044469 envenomation resulting in positive regulation of blood coagulation in another organism
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4bxw, PDBe:4bxw, PDBj:4bxw
PDBsum4bxw
PubMed23869089
UniProtQ56VR3|FAXC_PSETE Venom prothrombin activator pseutarin-C catalytic subunit

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