Structure of PDB 4xfj Chain A Binding Site BS01

Receptor Information

>4xfj Chain A (length=395) Species: 1078020 (Mycolicibacterium thermoresistibile ATCC 19527)

SERVILAYSGGLDTSVAISWIGKETGREVVAVAIDLGQGGEDMEVVRQRA
LDCGAVESIVIDARDEFANDYCVPAIQSNALYMDRYPLVSALSRPLIVKH
LVKAAREHGGTIVAHGCTGKGNDQVRFEVGFASLAPDLEVLAPVRDYAWT
REKAIAFAEENNIPINVTSPFSIDQNVWGRAVETGFLEHLWNAPTKDVYS
YTEDPTVNWSTPDEVIVGFEQGVPVSIDGRSVTPLQAIEELNRRGGEQGV
GRLDVVEDRLVGIKSREIYEAPGAMVLITAHTELEHVTLERELGRFKRIT
DQKWGELVYDGLWFSPLKTALESFVAKTQEHVTGEIRMVLHGGHIAVNGR
RSPKSLYDFNLATYDEGDTFDQSAAKGFVQIHGLSSSISARRDLQ

Ligand information

• Ligand ID: ANP
• InChI: InChI=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
• InChIKey: PVKSNHVPLWYQGJ-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
  CACTVS 3.370: Nc1ncnc2n(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 12.01: O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.7.0: c1nc(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
• Formula: C10 H17 N6 O12 P3
• Name: PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
• ChEMBL: CHEMBL1230989
• ZINC: ZINC000008660410
• PDB chain: 4xfj Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4xfj Crystal structure of Argininosuccinate synthase from Mycobacterium thermoresistibile in complex with AMPPNP and Arginine
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): A8 Y9 S10 T15 I35 G117 C118 F128
• Binding residue (residue number reindexed from 1): A7 Y8 S9 T14 I34 G116 C117 F127
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): D14 R95 D124 S175
• Catalytic site (residue number reindexed from 1): D13 R94 D123 S172
• Enzyme Commision number: 6.3.4.5: argininosuccinate synthase.

Gene Ontology

Molecular Function

• GO:0004055 argininosuccinate synthase activity
• GO:0005524 ATP binding
• GO:0016874 ligase activity

Biological Process

• GO:0000050 urea cycle
• GO:0000053 argininosuccinate metabolic process
• GO:0006526 L-arginine biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4xfj, PDBe:4xfj, PDBj:4xfj
• PDBsum: 4xfj
• UniProt: G7CBN9