4QAB

X-RAY STRUCTURE of ACETYLCHOLINE BINDING PROTEIN (ACHBP) IN COMPLEX WITH 4-(MORPHOLIN-4-YL)-6-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE

PDB DOI: https://doi.org/10.2210/pdb4QAB/pdb

Classification: Acetylcholine-Binding Protein
Organism(s): Lymnaea stagnalis
Expression System: Homo sapiens
Mutation(s): No

Deposited: 2014-05-03 Released: 2014-07-16
Deposition Author(s): Kaczanowska, K., Harel, M., Radic, Z., Changeux, J.-P., Finn, M.G., Taylor, P.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.98 Å
R-Value Free: 0.233
R-Value Work: 0.150
R-Value Observed: 0.153

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.4 of the entry. See complete history.

Macromolecule Content

Total Structure Weight: 253.65 kDa
Atom Count: 17,236
Modelled Residue Count: 2,083
Deposited Residue Count: 2,170
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Acetylcholine-binding protein	A, B, C, D, E A, B, C, D, E, F, G, H, I, J	217	Lymnaea stagnalis	Mutation(s): 0
UniProt
Find proteins for P58154 (Lymnaea stagnalis) Explore P58154 Go to UniProtKB: P58154
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P58154
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
KK2 Query on KK2 Download Ideal Coordinates CCD File SDF format, chain BA [auth G] SDF format, chain EA [auth H] SDF format, chain HA [auth I] SDF format, chain K [auth A] SDF format, chain KA [auth J] SDF format, chain N [auth B] SDF format, chain P [auth C] SDF format, chain S [auth D] SDF format, chain V [auth E] SDF format, chain Z [auth F] MOL2 format, chain BA [auth G] MOL2 format, chain EA [auth H] MOL2 format, chain HA [auth I] MOL2 format, chain K [auth A] MOL2 format, chain KA [auth J] MOL2 format, chain N [auth B] MOL2 format, chain P [auth C] MOL2 format, chain S [auth D] MOL2 format, chain V [auth E] MOL2 format, chain Z [auth F]	BA [auth G] EA [auth H] HA [auth I] K [auth A] KA [auth J] BA [auth G], EA [auth H], HA [auth I], K [auth A], KA [auth J], N [auth B], P [auth C], S [auth D], V [auth E], Z [auth F]	4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine C₁₅ H₁₅ F₃ N₄ O XZLXJMNYYMKDDT-UHFFFAOYSA-N		Interactions Focus chain BA [auth G] Focus chain EA [auth H] Focus chain HA [auth I] Focus chain K [auth A] Focus chain KA [auth J] Focus chain N [auth B] Focus chain P [auth C] Focus chain S [auth D] Focus chain V [auth E] Focus chain Z [auth F] Interactions & Density Focus chain BA [auth G] Focus chain EA [auth H] Focus chain HA [auth I] Focus chain K [auth A] Focus chain KA [auth J] Focus chain N [auth B] Focus chain P [auth C] Focus chain S [auth D] Focus chain V [auth E] Focus chain Z [auth F]
NAG Query on NAG Download Ideal Coordinates CCD File SDF format, chain CA [auth G] SDF format, chain FA [auth H] SDF format, chain IA [auth I] SDF format, chain L [auth A] SDF format, chain LA [auth J] SDF format, chain O [auth B] SDF format, chain Q [auth C] SDF format, chain T [auth D] SDF format, chain W [auth E] MOL2 format, chain CA [auth G] MOL2 format, chain FA [auth H] MOL2 format, chain IA [auth I] MOL2 format, chain L [auth A] MOL2 format, chain LA [auth J] MOL2 format, chain O [auth B] MOL2 format, chain Q [auth C] MOL2 format, chain T [auth D] MOL2 format, chain W [auth E]	CA [auth G] FA [auth H] IA [auth I] L [auth A] LA [auth J] CA [auth G], FA [auth H], IA [auth I], L [auth A], LA [auth J], O [auth B], Q [auth C], T [auth D], W [auth E]	2-acetamido-2-deoxy-beta-D-glucopyranose C₈ H₁₅ N O₆ OVRNDRQMDRJTHS-FMDGEEDCSA-N		Interactions Focus chain CA [auth G] Focus chain FA [auth H] Focus chain IA [auth I] Focus chain L [auth A] Focus chain LA [auth J] Focus chain O [auth B] Focus chain Q [auth C] Focus chain T [auth D] Focus chain W [auth E] Interactions & Density Focus chain CA [auth G] Focus chain FA [auth H] Focus chain IA [auth I] Focus chain L [auth A] Focus chain LA [auth J] Focus chain O [auth B] Focus chain Q [auth C] Focus chain T [auth D] Focus chain W [auth E]
PO4 Query on PO4 Download Ideal Coordinates CCD File SDF format, chain AA [auth F] SDF format, chain DA [auth G] SDF format, chain GA [auth H] SDF format, chain JA [auth I] SDF format, chain M [auth A] SDF format, chain MA [auth J] SDF format, chain R [auth C] SDF format, chain U [auth D] SDF format, chain X [auth E] SDF format, chain Y [auth E] MOL2 format, chain AA [auth F] MOL2 format, chain DA [auth G] MOL2 format, chain GA [auth H] MOL2 format, chain JA [auth I] MOL2 format, chain M [auth A] MOL2 format, chain MA [auth J] MOL2 format, chain R [auth C] MOL2 format, chain U [auth D] MOL2 format, chain X [auth E] MOL2 format, chain Y [auth E]	AA [auth F] DA [auth G] GA [auth H] JA [auth I] M [auth A] AA [auth F], DA [auth G], GA [auth H], JA [auth I], M [auth A], MA [auth J], R [auth C], U [auth D], X [auth E], Y [auth E]	PHOSPHATE ION O₄ P NBIIXXVUZAFLBC-UHFFFAOYSA-K		Interactions Focus chain AA [auth F] Focus chain DA [auth G] Focus chain GA [auth H] Focus chain JA [auth I] Focus chain M [auth A] Focus chain MA [auth J] Focus chain R [auth C] Focus chain U [auth D] Focus chain X [auth E] Focus chain Y [auth E] Interactions & Density Focus chain AA [auth F] Focus chain DA [auth G] Focus chain GA [auth H] Focus chain JA [auth I] Focus chain M [auth A] Focus chain MA [auth J] Focus chain R [auth C] Focus chain U [auth D] Focus chain X [auth E] Focus chain Y [auth E]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.98 Å
R-Value Free: 0.233
R-Value Work: 0.150
R-Value Observed: 0.153
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 122.639	α = 90
b = 134.015	β = 90
c = 147.02	γ = 90

Software Package:

Software Name	Purpose
HKL-2000	data collection
PHASER	phasing
PHENIX	refinement
HKL-2000	data reduction
HKL-2000	data scaling

Structure Validation

View Full Validation Report

Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2014-07-16

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2014-07-16
Type: Initial release
Version 1.1: 2014-07-30
Changes: Database references
Version 1.2: 2014-08-13
Changes: Database references
Version 1.3: 2018-01-24
Changes: Structure summary
Version 1.4: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Database references, Derived calculations, Structure summary