Structure of PDB 3x3n Chain A Binding Site BS01

Receptor Information
>3x3n Chain A (length=384) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFQGPHMGTSLFTDRATNQLYVLLSGQLHPVYNLTSARLVLGNPANPATV
KSSELSKLPMGQTVGIPGAPYATPVSAGSTSIWTLCDTVARADSTSPVVQ
TAVIAMPLEIDASIDPLQSHEAVLVSYQGETWIVTTKGRHAIDLTDRALT
SSMGIPVTARPTPISEGMFNALPDMGPWQLPPIPAAGAPNSLGLPDDLVI
GSVFQIHTDKGPQYYVVLPDGIAQVNATTAAALRATQAHGLVAPPAMVPS
LVVRIAERVYPSPLPDEPLKIVSRPQDPALCWSWQRSAGDQSPQSTVLSG
RHLPISPSAMNMGIKQIHGTATVYLDGGKFVALSMYYIDPQGVRYGVPNA
ETAKSLGLSSPQNAPWEIVRLLVDGPVLSKDAAL
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3x3n Chain A Residue 502 [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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PDB3x3n Core component EccB1 of the Mycobacterium tuberculosis type VII secretion system is a periplasmic ATPase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S106 H295
Binding residue
(residue number reindexed from 1)		S113 H302
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.-.-
External links
PDB RCSB:3x3n, PDBe:3x3n, PDBj:3x3n
PDBsum3x3n
PubMed26396239
UniProtP9WNR7|ECCB1_MYCTU ESX-1 secretion system ATPase EccB1 (Gene Name=eccB1)

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