Structure of PDB 3o7u Chain A Binding Site BS04

Receptor Information
>3o7u Chain A (length=422) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALQTIINARLPGEEGLWQIHLQDGKISAIDAQSGVMPITENSLDAEQGLV
IPPFVEPHIHLDTTQTAGQPNWNQSGTLFEGIERWAERKALLTHDDVKQR
AWQTLKWQIANGIQHVRTHVDVSDATLTALKAMLEVKQEVAPWIDLQIVA
FPQEGILSYPNGEALLEEALRLGADVVGAIPHFEFTREYGVESLHKTFAL
AQKYDRLIDVHCDEIDDEQSRFVETVAALAHHEGMGARVTASHTTAMHSY
NGAYTSRLFRLLKMSGINFVANPLVNIHLQGRFDTYPKRRGITRVKEMLE
SGINVCFGHDDVFDPWYPLGTANMLQVLHMGLHVCQLMGYGQINDGLNLI
THHSARTLNLQDYGIAAGNSANLIILPAENGFDALRRQVPVRYSVRGGKV
IASTQPAQTTVYLEQPEAIDYK
Ligand information
Ligand IDO7U
InChIInChI=1S/C3H6N3O2P/c4-9(8)2-1-5-3(7)6-9/h1-2H,(H4,4,5,6,7,8)/t9-/m1/s1
InChIKeyGGLLBAYBJJLFCT-SECBINFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[P@@]1(=O)NC(=O)NC=C1
OpenEye OEToolkits 1.7.0C1=C[P@](=O)(NC(=O)N1)N
CACTVS 3.370N[P]1(=O)NC(=O)NC=C1
OpenEye OEToolkits 1.7.0C1=CP(=O)(NC(=O)N1)N
ACDLabs 12.01O=C1NC=CP(=O)(N)N1
FormulaC3 H6 N3 O2 P
Name(2R)-2-amino-2,5-dihydro-1,5,2-diazaphosphinin-6(1H)-one 2-oxide
ChEMBL
DrugBank
ZINCZINC000006158059
PDB chain3o7u Chain A Residue 430 [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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PDB3o7u Three-dimensional structure and catalytic mechanism of Cytosine deaminase.
Resolution1.708 Å
Binding residue
(original residue number in PDB)		H63 L81 Q156 H214 E217 H246 D313 D314 W319
Binding residue
(residue number reindexed from 1)		H60 L78 Q153 H211 E214 H243 D310 D311 W316
Annotation score1
Binding affinityMOAD: Ki=52nM
PDBbind-CN: -logKd/Ki=7.28,Ki=52nM
Enzymatic activity
Catalytic site (original residue number in PDB) H61 H63 Q156 H214 E217 D313
Catalytic site (residue number reindexed from 1) H58 H60 Q153 H211 E214 D310
Enzyme Commision number 3.5.4.-
3.5.4.1: cytosine deaminase.
Gene Ontology
Molecular Function
GO:0004131 cytosine deaminase activity
GO:0008198 ferrous iron binding
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0035888 isoguanine deaminase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006209 cytosine catabolic process
GO:0019858 cytosine metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3o7u, PDBe:3o7u, PDBj:3o7u
PDBsum3o7u
PubMed21545144
UniProtP25524|CODA_ECOLI Cytosine deaminase (Gene Name=codA)

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