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Receptor Information

>6zmd Chain A (length=523) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GSGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERL
IGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTK
PYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAY
FNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDL
GGGAFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTG
KDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRA
KFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLV
KEFFNGKEPSRGINPDEAVAYGAAVQAGVLSGDQDTGDLVLLDVCPLTLG
IETVGGVMTKLIPRNTVVPTKKSQIFSTASDNQPTVTIKVYEGERPLTKD
NHLLGTFDLTGIPPAPRGVPQIEVTFEIDVNGILRVTAEDKGTGNKNKIT
ITNDQNRLTPEEIERMVNDAEKF

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

Software	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

PDB chain

6zmd Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6zmd Specificity of AMPylation of the human chaperone BiP is mediated by TPR motifs of FICD.
Resolution	2.64 Å
Binding residue (original residue number in PDB)	G36 T37 T38 Y39 K96 E201 G226 G227 G228 A229 E293 K296 R297 S300 G363 G364 R367
Binding residue (residue number reindexed from 1)	G11 T12 T13 Y14 K71 E176 G201 G202 G203 A204 E268 K271 R272 S275 G338 G339 R342
Annotation score	3

Enzyme Commision number

3.6.4.10: non-chaperonin molecular chaperone ATPase.

	Molecular Function
GO:0005524	ATP binding
GO:0140662	ATP-dependent protein folding chaperone

PDB	RCSB:6zmd, PDBe:6zmd, PDBj:6zmd
PDBsum	6zmd
PubMed	33893288
UniProt	P11021\|BIP_HUMAN Endoplasmic reticulum chaperone BiP (Gene Name=HSPA5)

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Structure of PDB 6zmd Chain A Binding Site BS01