5S7H

XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010914a

PDB DOI: https://doi.org/10.2210/pdb5S7H/pdb
Deposition Group: G_1002186 (changed state) ExploreG_1002186

Classification: TRANSFERASE
Organism(s): Homo sapiens
Expression System: Spodoptera frugiperda
Mutation(s): Yes

Deposited: 2020-12-11 Released: 2021-06-23
Deposition Author(s): Williams, E.P., Adamson, R.J., Smil, D., Krojer, T., Burgess-Brown, N., von Delft, F., Bountra, C., Bullock, A.N.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.30 Å
R-Value Free: 0.180
R-Value Work: 0.157
R-Value Observed: 0.158

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.1 of the entry. See complete history.

Literature

XChem group deposition

Williams, E.P., Adamson, R.J., Smil, D., Krojer, T., Burgess-Brown, N., von Delft, F., Bountra, C., Bullock, A.N.

To be published.

Macromolecule Content

Total Structure Weight: 72.49 kDa
Atom Count: 5,814
Modelled Residue Count: 577
Deposited Residue Count: 602
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Activin receptor type-1	A, B	301	Homo sapiens	Mutation(s): 1 Gene Names: ACVR1, ACVRLK2 EC: 2.7.11.30
UniProt & NIH Common Fund Data Resources
Find proteins for Q04771 (Homo sapiens) Explore Q04771 Go to UniProtKB: Q04771
PHAROS: Q04771 GTEx: ENSG00000115170
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q04771
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 5 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
LU8 Query on LU8 Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain I [auth A] SDF format, chain J [auth A] SDF format, chain V [auth B] MOL2 format, chain C [auth A] MOL2 format, chain I [auth A] MOL2 format, chain J [auth A] MOL2 format, chain V [auth B] mmCIF format, chain C [auth A] mmCIF format, chain I [auth A] mmCIF format, chain J [auth A] mmCIF format, chain V [auth B]	C [auth A], I [auth A], J [auth A], V [auth B]	4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine C₂₇ H₃₂ N₂ O₃ CNEAZWBYXISKKK-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain I [auth A] Focus chain J [auth A] Focus chain V [auth B] Interactions & Density Focus chain C [auth A] Focus chain I [auth A] Focus chain J [auth A] Focus chain V [auth B]
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain M [auth A] SDF format, chain N [auth A] SDF format, chain O [auth A] SDF format, chain P [auth A] SDF format, chain W [auth B] SDF format, chain Z [auth B] MOL2 format, chain M [auth A] MOL2 format, chain N [auth A] MOL2 format, chain O [auth A] MOL2 format, chain P [auth A] MOL2 format, chain W [auth B] MOL2 format, chain Z [auth B] mmCIF format, chain M [auth A] mmCIF format, chain N [auth A] mmCIF format, chain O [auth A] mmCIF format, chain P [auth A] mmCIF format, chain W [auth B] mmCIF format, chain Z [auth B]	M [auth A] N [auth A] O [auth A] P [auth A] W [auth B] M [auth A], N [auth A], O [auth A], P [auth A], W [auth B], Z [auth B]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain M [auth A] Focus chain N [auth A] Focus chain O [auth A] Focus chain P [auth A] Focus chain W [auth B] Focus chain Z [auth B] Interactions & Density Focus chain M [auth A] Focus chain N [auth A] Focus chain O [auth A] Focus chain P [auth A] Focus chain W [auth B] Focus chain Z [auth B]
DMS Query on DMS Download Ideal Coordinates CCD File SDF format, chain H [auth A] SDF format, chain Y [auth B] MOL2 format, chain H [auth A] MOL2 format, chain Y [auth B] mmCIF format, chain H [auth A] mmCIF format, chain Y [auth B]	H [auth A], Y [auth B]	DIMETHYL SULFOXIDE C₂ H₆ O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N		Interactions Focus chain H [auth A] Focus chain Y [auth B] Interactions & Density Focus chain H [auth A] Focus chain Y [auth B]
HVB Query on HVB Download Ideal Coordinates CCD File SDF format, chain K [auth A] SDF format, chain L [auth A] MOL2 format, chain K [auth A] MOL2 format, chain L [auth A] mmCIF format, chain K [auth A] mmCIF format, chain L [auth A]	K [auth A], L [auth A]	1-azanylpropylideneazanium C₃ H₉ N₂ GNFWGDKKNWGGJY-UHFFFAOYSA-O		Interactions Focus chain K [auth A] Focus chain L [auth A] Interactions & Density Focus chain K [auth A] Focus chain L [auth A]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain AA [auth B] SDF format, chain BA [auth B] SDF format, chain CA [auth B] SDF format, chain D [auth A] SDF format, chain E [auth A] SDF format, chain F [auth A] SDF format, chain G [auth A] SDF format, chain Q [auth A] SDF format, chain R [auth A] SDF format, chain S [auth A] SDF format, chain T [auth A] SDF format, chain U [auth A] SDF format, chain X [auth B] MOL2 format, chain AA [auth B] MOL2 format, chain BA [auth B] MOL2 format, chain CA [auth B] MOL2 format, chain D [auth A] MOL2 format, chain E [auth A] MOL2 format, chain F [auth A] MOL2 format, chain G [auth A] MOL2 format, chain Q [auth A] MOL2 format, chain R [auth A] MOL2 format, chain S [auth A] MOL2 format, chain T [auth A] MOL2 format, chain U [auth A] MOL2 format, chain X [auth B] mmCIF format, chain AA [auth B] mmCIF format, chain BA [auth B] mmCIF format, chain CA [auth B] mmCIF format, chain D [auth A] mmCIF format, chain E [auth A] mmCIF format, chain F [auth A] mmCIF format, chain G [auth A] mmCIF format, chain Q [auth A] mmCIF format, chain R [auth A] mmCIF format, chain S [auth A] mmCIF format, chain T [auth A] mmCIF format, chain U [auth A] mmCIF format, chain X [auth B]	AA [auth B] BA [auth B] CA [auth B] D [auth A] E [auth A] AA [auth B], BA [auth B], CA [auth B], D [auth A], E [auth A], F [auth A], G [auth A], Q [auth A], R [auth A], S [auth A], T [auth A], U [auth A], X [auth B]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain AA [auth B] Focus chain BA [auth B] Focus chain CA [auth B] Focus chain D [auth A] Focus chain E [auth A] Focus chain F [auth A] Focus chain G [auth A] Focus chain Q [auth A] Focus chain R [auth A] Focus chain S [auth A] Focus chain T [auth A] Focus chain U [auth A] Focus chain X [auth B] Interactions & Density Focus chain AA [auth B] Focus chain BA [auth B] Focus chain CA [auth B] Focus chain D [auth A] Focus chain E [auth A] Focus chain F [auth A] Focus chain G [auth A] Focus chain Q [auth A] Focus chain R [auth A] Focus chain S [auth A] Focus chain T [auth A] Focus chain U [auth A] Focus chain X [auth B]