Structure of PDB 4ocv Chain A Binding Site BS01

Receptor Information
>4ocv Chain A (length=355) Species: 391904 (Bifidobacterium longum subsp. infantis ATCC 15697 = JCM 1222 = DSM 20088) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNEALFDVASHFALEGTVDSIEPYGDGHINTTYLVTTDGPRYILQRMNTG
IFPDTVNLMRNVELVTSTLKAQGKETLDIVRTTSGDTWAEIDGGAWRVYK
FIEHTMSYNLVPNPDVFREAGRAFGDFQNFLSGFDANQLTETIAHFHDTP
HRFEDFKKALAADELGRAAGCGPEIEFYLSHADQYAVVMDGLRDGSIPLR
VTHNDTKLNNILMDATTGKARAIIDLDTIMPGSMLFDFGDSIRFGASTAL
EDERDLDKVHFSTELFRAYTEGFVGELRDSITAREAELLPFSGNLLTMEC
GMRFLADYLEGDVYFATKYPEHNLVRSRTQIKLVREMEQRADETRAIVAD
VMETT
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4ocv Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ocv Insights into the binding specificity and catalytic mechanism of N-acetylhexosamine 1-phosphate kinases through multiple reaction complexes.
Resolution1.472 Å
Binding residue
(original residue number in PDB)		Y27 G30 H31 I32 N33 I46 Q48 F104 I105 K210 I227
Binding residue
(residue number reindexed from 1)		Y24 G27 H28 I29 N30 I43 Q45 F101 I102 K207 I224
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=5.08,Kd=8.3uM
Enzymatic activity
Enzyme Commision number 2.7.1.162: N-acetylhexosamine 1-kinase.
Gene Ontology
Molecular Function
GO:0004413 homoserine kinase activity
GO:0016740 transferase activity
Biological Process
GO:0009088 threonine biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4ocv, PDBe:4ocv, PDBj:4ocv
PDBsum4ocv
PubMed24816108
UniProtB7GN78

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