Structure of PDB 4r16 Chain A Binding Site BS01

Receptor Information
>4r16 Chain A (length=418) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRIAVLGLGYIGLPTAIMFASSGYDVVGYDIRSEVIKKINSGVAHIIEPE
IDRRLKEVLSLGKLKVTDRVEDLKGSNVFIICVQTPLSGDDPDLSYLERA
IRTVAEVMDRGALVIIESTIPPGTTEKMARLLENLTGLREGVDFYVAHAP
ERVMPGRIFKELVYNSRIIGGVSEKAANLAEKLYRSFVKGRIFLTNATTA
EMVKLMENTFRDVNIALANEFALLAHQYGVNVYEAIELANTHPRVKIHTP
GIGVGGHCLPKDPYLLLSNAKEDFGLIRIARRINERMPAFAAGLLFEALE
KANIKPSEAIIAVLGLAYKGGTDDTRNSPALKFVEIIRNSVKEVRTYDPY
VRGTHDSLEKVVEGADAIVIATDHPEFKSVNWESIGKSMRHKIIIDGRNI
IKEPPVGFIFRGIGRGDV
Ligand information
Ligand IDSAJ
InChIInChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1
InChIKeyDZOGQXKQLXAPND-XHUKORKBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O
OpenEye OEToolkits 1.7.6CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(=O)O)C(O)C(O)C3NC(=O)C)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=O
CACTVS 3.385CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O
FormulaC17 H25 N3 O18 P2
Name
ChEMBL
DrugBank
ZINCZINC000008220406
PDB chain4r16 Chain A Residue 501 [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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PDB4r16 Structure of UDP-D-MAnNAc dehdrogeanse from Pyrococcus horikoshii
Resolution1.55 Å
Binding residue
(original residue number in PDB)		R152 V153 M154 P155 K204 E207 N208 R211 I215 T249 G255 C258 Y318 K319
Binding residue
(residue number reindexed from 1)		R152 V153 M154 P155 K204 E207 N208 R211 I215 T249 G255 C258 Y318 K319
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T119 P155 K204 N208 C258 D262
Catalytic site (residue number reindexed from 1) T119 P155 K204 N208 C258 D262
Enzyme Commision number 1.1.1.336: UDP-N-acetyl-D-mannosamine dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016628 oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor
GO:0051287 NAD binding
GO:0089714 UDP-N-acetyl-D-mannosamine dehydrogenase activity
Biological Process
GO:0000271 polysaccharide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4r16, PDBe:4r16, PDBj:4r16
PDBsum4r16
PubMed
UniProtO59284|WECC_PYRHO UDP-N-acetyl-D-mannosamine dehydrogenase (Gene Name=PH1618)

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