FMO DATABASE

FMODB ID: 5369Z

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	OptH
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	-98978.428532
FMO2-HF: Nuclear repulsion	87043.387937
FMO2-HF: Total energy	-11935.040596
FMO2-MP2: Total energy	-11969.999484

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.
-9.05	-3.317	0.409	-2.687	-3.454	-0.015

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 : 0.026 / q_NPA : 0.002

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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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	-0.930	-0.972	3.539	-2.142	-0.434	-0.003	-0.656	-1.049	0.002
4	A	6	ALA	0	0.045	0.017	3.003	-0.246	0.336	0.085	-0.150	-0.517	0.000
5	A	7	GLU	-1	-0.950	-0.986	2.839	-8.259	-4.816	0.327	-1.881	-1.888	-0.017
6	A	8	ARG	1	0.870	0.934	5.769	0.240	0.240	0.000	0.000	0.000	0.000
7	A	9	GLN	0	-0.031	-0.022	7.797	0.202	0.202	0.000	0.000	0.000	0.000
8	A	10	TRP	0	0.052	0.036	8.347	0.136	0.136	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.949	0.976	9.921	0.582	0.582	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.001	-0.006	11.850	0.094	0.094	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.826	-0.913	12.911	-0.244	-0.244	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.030	0.005	14.109	0.052	0.052	0.000	0.000	0.000	0.000
13	A	15	HIS	0	0.002	0.013	15.849	0.037	0.037	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.911	0.954	17.501	0.247	0.247	0.000	0.000	0.000	0.000
15	A	17	TRP	0	0.022	0.011	18.421	0.024	0.024	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.005	-0.019	19.353	0.025	0.025	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.073	-0.038	21.759	0.025	0.025	0.000	0.000	0.000	0.000
18	A	20	TYR	0	0.000	-0.011	23.256	0.014	0.014	0.000	0.000	0.000	0.000
19	A	21	MET	0	-0.001	0.003	23.560	0.011	0.011	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.063	-0.020	25.901	0.011	0.011	0.000	0.000	0.000	0.000
21	A	23	HIS	0	0.004	-0.020	27.724	0.011	0.011	0.000	0.000	0.000	0.000
22	A	24	TRP	0	-0.002	0.024	28.891	0.004	0.004	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.975	0.966	30.250	0.111	0.111	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.063	-0.007	32.201	0.008	0.008	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.021	-0.008	33.958	0.002	0.002	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.033	-0.003	33.749	0.005	0.005	0.000	0.000	0.000	0.000

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