Structure of PDB 1orr Chain D Binding Site BS01

Receptor Information
>1orr Chain D (length=336) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKLLITGGCGFLGSNLASFALSQGIDLIVFDNLSRKGATDNLHWLSSLGN
FEFVHGDIRNKNDVTRLITKYMPDSCFHLAGQVAMTTSIDNPCMDFEINV
GGTLNLLEAVRQYNSNCNIIYSSTNKVYGDLEQYKYNETETRYTCVDKPN
GYDESTQLDFHSPYGCSKGAADQYMLDYARIFGLNTVVFRHSSMYGGRQF
ATYDQGWVGWFCQKAVEIKNGIPFTISGNGKQVRDVLHAEDMISLYFTAL
ANVSKIRGNAFNIGGTIVNSLSLLELFKLLEDYCNIDMRFTNLPVRESDQ
RVFVADIKKITNAIDWSPKVSAKDGVQKMYDWTSSI
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1orr Chain D Residue 1500 [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)		G8 G11 F12 L13 D32 N33 S35 R36 D58 I59 L80 V84 S123 S124 K169 H192 M195 Q206
Binding residue
(residue number reindexed from 1)		G7 G10 F11 L12 D31 N32 S34 R35 D57 I58 L79 V83 S122 S123 K168 H191 M194 Q205
Annotation score1
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

View graph for
Molecular Function
View graph for
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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