Structure of PDB 4b5v Chain A Binding Site BS02

Receptor Information
>4b5v Chain A (length=251) Species: 481805 (Escherichia coli ATCC 8739) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MENSFKAALKAGRPQIGLWLGLSSSYSAELLAGAGFDWLLIDGEHAPNNV
QTVLTQLQAIAPYPSQPVVRPSWNDPVQIKQLLDVGTQTLLVPMVQNADE
AREAVRATRYPPAGIRGVGSALARASRWNRIPDYLQKANDQMCVLVQIET
REAMKNLPQILDVEGVDGVFIGPADLSADMGYAGNPQHPEVQAAIEQAIV
QIRESGKAPGILIANEQLAKRYLELGALFVAVGVDTTLLARAAEALAARF
G
Ligand information
Ligand IDE8U
InChIInChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/t4-/m1/s1
InChIKeyHNOAJOYERZTSNK-SCSAIBSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C(CC(=O)O)[C@H](CC(=O)C(=O)O)O
CACTVS 3.385O[CH](CCC(O)=O)CC(=O)C(O)=O
CACTVS 3.385O[C@H](CCC(O)=O)CC(=O)C(O)=O
OpenEye OEToolkits 1.9.2C(CC(=O)O)C(CC(=O)C(=O)O)O
ACDLabs 12.01O=C(C(=O)O)CC(O)CCC(=O)O
FormulaC7 H10 O6
Name(4R)-4-oxidanyl-2-oxidanylidene-heptanedioic acid
ChEMBL
DrugBank
ZINC
PDB chain4b5v Chain A Residue 1253 [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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PDB4b5v Crystal Structure of Reaction Intermediates in Pyruvate Class II Aldolase: Substrate Cleavage, Enolate Stabilization and Substrate Specificity
Resolution2.041 Å
Binding residue
(original residue number in PDB)		R70 G172 P173 A174 D175 L212
Binding residue
(residue number reindexed from 1)		R70 G172 P173 A174 D175 L212
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H45 R70 D84 E149 D175
Catalytic site (residue number reindexed from 1) H45 R70 D84 E149 D175
Enzyme Commision number 4.1.2.52: 4-hydroxy-2-oxoheptanedioate aldolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0016832 aldehyde-lyase activity
GO:0043863 4-hydroxy-2-ketopimelate aldolase activity
GO:0046872 metal ion binding
GO:0061677 2-dehydro-3-deoxy-D-gluconate aldolase activity
Biological Process
GO:0009056 catabolic process
GO:0010124 phenylacetate catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4b5v, PDBe:4b5v, PDBj:4b5v
PDBsum4b5v
PubMed22908224
UniProtB1IS70|HPCH_ECOLC 4-hydroxy-2-oxo-heptane-1,7-dioate aldolase (Gene Name=hpcH)

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