Structure of PDB 2q1f Chain A Binding Site BS01

Receptor Information
>2q1f Chain A (length=991) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQIVTDERMFSFEEPQLPACITGVQSQLGISGAHYKDGKHSLEWTFEPNG
RLELRKDLKFEKKDPTGKDLYLSAFIVWIYNEQPQDAAIEFEFLKDGRKC
ASFPFGINFKGWRAAWVCYERDMQGTPEEGMNELRIVAPDAKGRLFIDHL
ITATKVDARQQTADLQVPFVNAGTTNHWLVLYKHSLLKPDIELTPVSDKQ
RQEMKLLEKRFRDMIYTKGKVTEKEAETIRKKYDLYQITYKDGQVSGVPV
FMVRASEAYERMIPDWDKDMLTKMGIEMRAYFDLMKRIAVAYNNSEAGSP
IRKEMRRKFLAMYDHITDQGVAYGSCWGNIHHYGYSVRGLYPAYFLMKDV
LREEGKLLEAERTLRWYAITNEVYPKPEGNGIDMDSFNTQTTGRIASILM
MEDTPEKLQYLKSFSRWIDYGCRPAPGLAGSFKVDGGAFHHRNNYPAYAV
GGLDGATNMIYLFSRTSLAVSELAHRTVKDVLLAMRFYCNKLNFPLSMSG
RHPDGKGKLVPMHYAIMAIAGTPDGKGDFDKEMASAYLRLVSSDMPKVSN
AQERKIAKRLVENGFRAEPDPQGNLSLGYGCVSVQRRENWSAVARGHSRY
LWAAEHYLGHNLYGRYLAHGSLQILTAPPGQTVTPTTSGWQQEGFDWNRI
PGVTSIHLPLDLLKANVLNVDTFSGMEEMLYSDEAFAGGLSQGKMNGNFG
MKLHEHDKYNGTHRARKSFHFIDGMIVCLGSDIENTNMDYPTETTIFQLA
VTDKAAHDYWKNNAGEGKVWMDHLGTGYYVPVAARFEKNFPQYSRMQDTG
KETKGDWVSLIIDHGKAPKAGSYEYAILPGTDRKTMTAFAKKPAYSVLQQ
DRNAHILESPSDRITSYVLFETPQSLLPGGLLQRTDTSCLVMVRKESADK
VLLTVAQPDLALYRGPSDEAFDKDGKRMERSIYSRPWIDNESGEIPVTVT
LKGRWKVVETPYCKVVSEDKKQTVLRFLCKDGASYEVELEK
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 chain2q1f Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q1f Composite active site of chondroitin lyase ABC accepting both epimers of uronic acid.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		S24 E26 D50 H53 D161
Binding residue
(residue number reindexed from 1)		S11 E13 D37 H40 D148
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N393 H454 Y461 K521 E628
Catalytic site (residue number reindexed from 1) N380 H441 Y448 K508 E605
Enzyme Commision number 4.2.2.21: chondroitin-sulfate-ABC exolyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0030246 carbohydrate binding
GO:0034000 chondroitin-sulfate-ABC endolyase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006027 glycosaminoglycan catabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2q1f, PDBe:2q1f, PDBj:2q1f
PDBsum2q1f
PubMed18227125
UniProtC5G6D7|CABC2_BACT4 Chondroitin sulfate ABC exolyase (Gene Name=chonabc)

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