Structure of PDB 3k2v Chain A Binding Site BS01

Receptor Information
>3k2v Chain A (length=130) Species: 272620 (Klebsiella pneumoniae subsp. pneumoniae MGH 78578) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GALGRKLLLRVNDIMHTGDEIPHVGLQATLRDALLEITRKNLGMTAICDD
DMNIIGIFTDGDLRRVFDTGVDMRDASIADVMTRGGIRIRPGTLAVDALN
LMQSRHITCVLVADGDHLLGVVHMHDLLRA
Ligand information
Ligand IDCMK
InChIInChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1
InChIKeyYWWJKULNWGRYAS-UOVSKDHASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[C]3(C[CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH](O)[CH]2O
ACDLabs 10.04O=C(O)C1(OC(C(O)CO)C(O)C(O)C1)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O
OpenEye OEToolkits 1.5.0C1C(C(C(OC1(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)C(CO)O)O)O
FormulaC17 H26 N3 O15 P
NameCYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO-PYRANOSONIC ACID;
CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID
ChEMBL
DrugBankDB04482
ZINCZINC000030725157
PDB chain3k2v Chain A Residue 1 [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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PDB3k2v Structure of the CBS pair of a putative D-arabinose 5-phosphate isomerase from Klebsiella pneumoniae subsp. pneumoniae.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I258 T260 D263 R266 T284 I288 H307 I308 C310
Binding residue
(residue number reindexed from 1)		I57 T59 D62 R65 T83 I87 H106 I107 C109
Annotation score1
Enzymatic activity
Enzyme Commision number 5.3.1.13: arabinose-5-phosphate isomerase.
External links