Structure of PDB 5m4b Chain A Binding Site BS01

Receptor Information
>5m4b Chain A (length=439) Species: 212743 (Rhizobacter) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGPAMAGNLYGRDGAAIGSLQKLRFFPLAVAGGQGARLVEEDGRELIDLS
GAWGAASLGYGHPAIIEAVSRAAANPAGASILSASNAPAVALAERLTASF
PRGTHKVWFGHSGSDANEAAYRAITRATGRTGVIAFIGAYHGCTVGSMAF
SGHSVQADAAKADGLILLPYPDPYRPYQDDPTGDAVLALLKERLAAVPAG
SIAAAFIEPIQSAGGLIVPPDGFLRKFADICRAHGISVVCDEVKVGLARS
GRLHCFEHEGFVPDILVLGKGLGGGLPLSAVIAPAEILDCASAFAMQTLH
GNPVCAAAGLAVLETIEAENLTTAAERKGKLLREGLARLAERHELIGDIR
GRGLACGVELVRNRQSREPARAETAKLIYRAYELGLVLYYVGMNGNVLEM
TPPLTMTEDEVRHAVNLLDQAFTELSTVSDTLVSQFAGW
Ligand information
Ligand ID7F7
InChIInChI=1S/C14H20N3O6P/c1-9-13(18)11(10(6-16-9)8-23-24(20,21)22)7-17-12-4-2-3-5-15-14(12)19/h6-7,12,18H,2-5,8H2,1H3,(H,15,19)(H2,20,21,22)/b17-7+/t12-/m1/s1
InChIKeyQOFJUFQRGNVZPX-KOSUEXCASA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2CCCCNC2=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2CCCCNC2=O)O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]2CCCCNC2=O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H]2CCCCNC2=O)c1O
FormulaC14 H20 N3 O6 P
Name[6-methyl-5-oxidanyl-4-[(~{E})-[(3~{R})-2-oxidanylideneazepan-3-yl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain5m4b Chain A Residue 501 [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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PDB5m4b Snapshots of the Catalytic Cycle of the Industrial Enzyme alpha-Amino-epsilon-Caprolactam Racemase (ACLR) Observed Using X-ray Crystallography
Resolution1.5 Å
Binding residue
(original residue number in PDB)		W49 S109 G110 S111 Y137 H138 E205 D238 V240 K241 K267
Binding residue
(residue number reindexed from 1)		W53 S112 G113 S114 Y140 H141 E208 D241 V243 K244 K270
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q17 Y137 E205 D238 K241 K267 T295 E396
Catalytic site (residue number reindexed from 1) Q21 Y140 E208 D241 K244 K270 T298 E399
Enzyme Commision number 5.1.1.15: 2-aminohexano-6-lactam racemase.
Gene Ontology
Molecular Function
GO:0008453 alanine-glyoxylate transaminase activity
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0009436 glyoxylate catabolic process
GO:0019481 L-alanine catabolic process, by transamination

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5m4b, PDBe:5m4b, PDBj:5m4b
PDBsum5m4b
PubMed
UniProtN6UXY4

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