Structure of PDB 1orr Chain B Binding Site BS02

Receptor Information
>1orr Chain B (length=338) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKLLITGGCGFLGSNLASFALSQGIDLIVFDNLSRKGATDNLHWLSSLGN
FEFVHGDIRNKNDVTRLITKYMPDSCFHLAGQVAMTTSIDNPCMDFEINV
GGTLNLLEAVRQYNSNCNIIYSSTNKVYGDLEQYKYNETETRYTCVDKPN
GYDESTQLDFHSPYGCSKGAADQYMLDYARIFGLNTVVFRHSSMYGGRQF
ATYDQGWVGWFCQKAVEIKNGINKPFTISGNGKQVRDVLHAEDMISLYFT
ALANVSKIRGNAFNIGGTIVNSLSLLELFKLLEDYCNIDMRFTNLPVRES
DQRVFVADIKKITNAIDWSPKVSAKDGVQKMYDWTSSI
Ligand information
Ligand IDCDP
InChIInChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyZWIADYZPOWUWEW-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
FormulaC9 H15 N3 O11 P2
NameCYTIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL425252
DrugBankDB04555
ZINCZINC000008215624
PDB chain1orr Chain B Residue 1301 [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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PDB1orr High Resolution X-ray Structure of Tyvelose Epimerase from Salmonella typhi
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K127 S194 Y204 W208 W211 F212 S230 Q235 R237 R299 D302
Binding residue
(residue number reindexed from 1)		K126 S193 Y203 W207 W210 F211 S229 Q234 R236 R298 D301
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) T125 N126 K127 Y165 K169
Catalytic site (residue number reindexed from 1) T124 N125 K126 Y164 K168
Enzyme Commision number 5.1.3.10: CDP-paratose 2-epimerase.
Gene Ontology
Molecular Function
GO:0008460 dTDP-glucose 4,6-dehydratase activity
GO:0016853 isomerase activity
GO:0047732 CDP-abequose epimerase activity
Biological Process
GO:0009103 lipopolysaccharide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1orr, PDBe:1orr, PDBj:1orr
PDBsum1orr
PubMed12642575
UniProtP14169|RFBE_SALTI CDP-paratose 2-epimerase (Gene Name=rfbE)

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