Structure of PDB 5kwv Chain A Binding Site BS01

Receptor Information
>5kwv Chain A (length=270) Species: 521006 (Neisseria gonorrhoeae NCCP11945) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMQIIHTIRELRTWRENTGKVAFVPTMGNLHEGHLALVREARKRADNVVV
SIFVNRLQFGRTLQQDADKLAAEGVAVVFAPDEKELYPNVEQRYNVEPPH
LQNELCGKFRPGHFRGVATVVSKLFNIVLPDVACFGKKDYQQLAVIKGLT
EDLNFDIEIVPVDTGRAADGLALSSRNRYLSVGERAEAPRLYRELQAVAE
SLKQGGLDYAGLERQAADHLTAAGWLVDYVEIRRADTLEMARAGDKKLVV
LAAARLGTTRLIDNVEVGLP
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 chain5kwv Chain A Residue 300 [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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PDB5kwv Crystal Structure of a Pantoate-beta-alanine Ligase from Neisseria gonorrhoeae with bound AMPPNP
Resolution2.25 Å
Binding residue
(original residue number in PDB)		M26 H30 G32 H33 L36 F143 G144 K146 D147 T172 G173 L181 S182 S183
Binding residue
(residue number reindexed from 1)		M27 H31 G33 H34 L37 F135 G136 K138 D139 T164 G165 L173 S174 S175
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) M26 H30 H33 Q73 D74 K77 K146 S182 S183 R184
Catalytic site (residue number reindexed from 1) M27 H31 H34 Q65 D66 K69 K138 S174 S175 R176
Enzyme Commision number 6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004592 pantoate-beta-alanine ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0015940 pantothenate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5kwv, PDBe:5kwv, PDBj:5kwv
PDBsum5kwv
PubMed
UniProtB4RKE7

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