Structure of PDB 3zuk Chain B Binding Site BS02

Receptor Information
>3zuk Chain B (length=657) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIPSGIDLSHIDADARPQDDLFGHVNGRWLAEHEIPADRATDGAFRSLFD
RAETQVRDLIIQASQAGAAVGTDAQRIGDLYASFLDEEAVERAGVQPLHD
ELATIDSAADATELAAALGTLQRAGVGGGIGVYVDTDSKDSTRYLVHFTQ
SGIGLPDESYYRDEQHAAVLAAYPGHIARMFGLVYGGESRDHAKTADRIV
ALETKLADAHWDVVKRRDADLGYNLRTFAQLQTEGAGFDWVSWVTALGSA
PDAMTELVVRQPDYLVTFASLWASVNVEDWKCWARWRLIRARAPWLTRAL
VAEDFEFYGRTLTGAQQLRDRWKRGVSLVENLMGDAVGKLYVQRHFAKSR
IDTLVDNLQEAYRISISELDWMTPQTRQRALAKLNKFTAKVGYPIKWRDY
SKLAIDRDDLYGNVQRGYAVNHDRELAKLFGPVDRDEWFMTPQTVNAYYN
PGMNEIVFPAAILQPPFFDPQADEAANYGGIGAVIGHEIGHGFDDQGAKY
DGDGNLVDWWTDDDRTEFAARTKALIEQYHAYTPRDLVDHPGPPHVQGAF
TIGENIGDLGGLSIALLAYQLSLNGNPAPVIDGLTGMQRVFFGWAQIWRT
KSRAAEAIRRLAVDPHSPPEFRCNGVVRNVDAFYQAFDVTEDDALFLDPQ
RRVRIWN
Ligand information
Ligand IDRDF
InChIInChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1
InChIKeyZPHBZEQOLSRPAK-XLCYBJAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)OP(=O)(NC(CC(C)C)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O)O)O)O)O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1O)C)(O)NC(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CC(C)C
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[P@](=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)O)O)O)O
CACTVS 3.341CC(C)C[C@H](N[P@@](O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
CACTVS 3.341CC(C)C[CH](N[P](O)(=O)O[CH]1O[CH](C)[CH](O)[CH](O)[CH]1O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
FormulaC23 H34 N3 O10 P
NameN-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXYPHOSPHINYL)-L-LEUCYL-L-TRYPTOPHAN;
PHOSPHORAMIDON
ChEMBLCHEMBL479579
DrugBankDB02557
ZINCZINC000004475339
PDB chain3zuk Chain B Residue 1665 [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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PDB3zuk Crystal Structure of Mycobacterium Tuberculosis Zinc-Dependent Metalloprotease-1 (Zmp1), a Metalloprotease Involved in Pathogenicity.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F48 N452 A453 V490 E494 H497 E560 H622 R628
Binding residue
(residue number reindexed from 1)		F45 N446 A447 V484 E488 H491 E554 H616 R622
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H493 E494 H497 E560 D564 H622 R628
Catalytic site (residue number reindexed from 1) H487 E488 H491 E554 D558 H616 R622
Enzyme Commision number 3.4.24.-
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0016485 protein processing
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3zuk, PDBe:3zuk, PDBj:3zuk
PDBsum3zuk
PubMed21813647
UniProtO53649

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