FMO DATABASE

FMODB ID: YY862

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-98915.405395
FMO2-HF: Nuclear repulsion	86980.239446
FMO2-HF: Total energy	-11935.165948
FMO2-MP2: Total energy	-11970.114015

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.
-9.521	-3.536	0.876	-2.891	-3.97	-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 : 0.027 / 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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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	-0.908	-0.963	3.477	-2.254	-0.563	-0.004	-0.622	-1.064	0.002
4	A	6	ALA	0	0.023	0.004	2.980	-0.139	0.461	0.093	-0.162	-0.531	0.000
5	A	7	GLU	-1	-0.946	-0.983	2.605	-9.009	-5.315	0.787	-2.107	-2.375	-0.024
6	A	8	ARG	1	0.801	0.888	5.843	0.441	0.441	0.000	0.000	0.000	0.000
7	A	9	GLN	0	-0.022	-0.016	7.728	0.284	0.284	0.000	0.000	0.000	0.000
8	A	10	TRP	0	0.039	0.029	8.406	0.143	0.143	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.953	0.980	9.996	0.557	0.557	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.003	-0.009	11.945	0.097	0.097	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.803	-0.888	12.918	-0.258	-0.258	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.030	0.003	14.127	0.054	0.054	0.000	0.000	0.000	0.000
13	A	15	HIS	0	0.002	0.019	15.910	0.040	0.040	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.894	0.926	17.447	0.267	0.267	0.000	0.000	0.000	0.000
15	A	17	TRP	0	0.022	0.018	18.434	0.025	0.025	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.007	-0.023	19.388	0.025	0.025	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.081	-0.050	21.824	0.025	0.025	0.000	0.000	0.000	0.000
18	A	20	TYR	0	0.009	-0.002	22.797	0.011	0.011	0.000	0.000	0.000	0.000
19	A	21	MET	0	0.005	0.009	23.571	0.011	0.011	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.065	-0.022	26.002	0.012	0.012	0.000	0.000	0.000	0.000
21	A	23	HIS	0	0.000	-0.019	27.298	0.013	0.013	0.000	0.000	0.000	0.000
22	A	24	TRP	0	-0.012	0.019	28.992	0.003	0.003	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.971	0.962	30.296	0.114	0.114	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.062	-0.013	32.250	0.010	0.010	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.023	-0.002	34.093	0.002	0.002	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.013	0.006	34.324	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)