FMO DATABASE

FMODB ID: VRL81

Calculation Name: 1VZJ-A-Xray372

Preferred Name: Acetylcholinesterase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1VZJ

Chain ID: A

ChEMBL ID: CHEMBL220

UniProt ID: P22303

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	26
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-99026.232304
FMO2-HF: Nuclear repulsion	87090.909016
FMO2-HF: Total energy	-11935.323288
FMO2-MP2: Total energy	-11970.244861

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.358	-2.677	1.095	-2.831	-3.945	-0.022

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	GLU	-1	-0.920	-0.958	3.613	-1.288	0.275	-0.002	-0.615	-0.946	0.002
4	A	6	ALA	0	-0.005	-0.003	3.130	-0.251	0.332	0.048	-0.149	-0.482	0.000
5	A	7	GLU	-1	-0.891	-0.957	2.537	-9.153	-5.618	1.049	-2.067	-2.517	-0.024
6	A	8	ARG	1	0.800	0.879	5.770	0.815	0.815	0.000	0.000	0.000	0.000
7	A	9	GLN	0	-0.012	-0.004	7.814	0.288	0.288	0.000	0.000	0.000	0.000
8	A	10	TRP	0	0.025	0.016	8.245	0.135	0.135	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.951	0.978	9.776	0.615	0.615	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.008	-0.003	11.825	0.101	0.101	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.791	-0.888	12.875	-0.244	-0.244	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.034	-0.003	13.813	0.055	0.055	0.000	0.000	0.000	0.000
13	A	15	HIS	0	0.013	0.015	15.578	0.037	0.037	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.867	0.917	17.508	0.257	0.257	0.000	0.000	0.000	0.000
15	A	17	TRP	0	0.015	0.014	18.229	0.025	0.025	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.002	-0.021	19.253	0.024	0.024	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.075	-0.050	21.621	0.027	0.027	0.000	0.000	0.000	0.000
18	A	20	TYR	0	0.016	0.004	22.271	0.012	0.012	0.000	0.000	0.000	0.000
19	A	21	MET	0	0.005	0.012	23.170	0.013	0.013	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.030	-0.009	25.834	0.012	0.012	0.000	0.000	0.000	0.000
21	A	23	HIS	0	0.004	-0.008	26.816	0.014	0.014	0.000	0.000	0.000	0.000
22	A	24	TRP	0	-0.012	0.007	28.649	0.005	0.005	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.960	0.964	29.953	0.125	0.125	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.065	-0.028	31.870	0.009	0.009	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.024	-0.007	33.494	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.035	0.002	34.042	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)