FMO DATABASE

FMODB ID: JQ7V9

Calculation Name: 3E21-A-Xray372

Preferred Name: FAS-associated factor 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3E21

Chain ID: A

ChEMBL ID: CHEMBL3758063

UniProt ID: Q9UNN5

Base Structure: X-ray

Registration Date: 2023-09-23

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	40
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-173979.857054
FMO2-HF: Nuclear repulsion	157753.549616
FMO2-HF: Total energy	-16226.307438
FMO2-MP2: Total energy	-16271.585356

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:5:MET)

Summations of interaction energy for fragment #1(A:5:MET)

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.
2.088	-5.883	22.951	-5.428	-9.551	-0.015

Interaction energy analysis for fragmet #1(A:5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.043

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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Graph Options

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	7	ARG	1	0.972	0.957	1.484	0.525	-9.849	21.002	-4.330	-6.298	-0.006
4	A	8	GLU	-1	-0.900	-0.938	4.564	-0.132	0.039	0.000	-0.020	-0.150	0.000
5	A	9	MET	0	-0.018	0.001	5.320	0.355	0.355	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.024	0.001	2.354	-0.361	0.123	1.386	-0.488	-1.382	-0.005
7	A	11	LEU	0	-0.002	-0.004	6.494	0.441	0.441	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.006	-0.004	9.244	0.125	0.125	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.892	-0.956	9.366	-1.215	-1.215	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.021	-0.022	10.274	0.144	0.144	0.000	0.000	0.000	0.000
11	A	15	GLN	0	-0.055	-0.023	11.979	0.045	0.045	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.012	0.007	14.468	0.036	0.036	0.000	0.000	0.000	0.000
13	A	17	CYS	0	-0.074	-0.050	14.962	0.031	0.031	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.041	-0.021	15.181	0.051	0.051	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.005	0.012	17.757	0.028	0.028	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.050	-0.018	16.819	0.024	0.024	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.859	-0.947	17.073	-0.111	-0.111	0.000	0.000	0.000	0.000
18	A	22	ASN	0	-0.094	-0.034	18.780	0.031	0.031	0.000	0.000	0.000	0.000
19	A	23	ILE	0	0.076	0.019	13.706	0.019	0.019	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.941	-0.957	14.363	0.387	0.387	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.909	-0.964	14.793	0.292	0.292	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.012	-0.007	13.039	0.041	0.041	0.000	0.000	0.000	0.000
23	A	27	ILE	0	-0.020	-0.015	9.303	0.066	0.066	0.000	0.000	0.000	0.000
24	A	28	THR	0	0.020	0.025	10.195	0.201	0.201	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.006	-0.009	11.943	0.083	0.083	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.002	0.007	7.553	0.057	0.057	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.958	-0.972	7.259	1.414	1.414	0.000	0.000	0.000	0.000
28	A	32	GLN	0	-0.055	-0.030	8.335	0.064	0.064	0.000	0.000	0.000	0.000
29	A	33	ASN	0	-0.057	-0.033	9.763	-0.167	-0.167	0.000	0.000	0.000	0.000
30	A	34	ASN	0	-0.070	-0.034	5.881	0.258	0.258	0.000	0.000	0.000	0.000
31	A	35	TRP	0	-0.016	-0.032	3.319	-0.076	1.435	0.561	-0.540	-1.532	-0.004
32	A	36	ASP	-1	-0.904	-0.942	4.917	-0.570	-0.333	0.002	-0.050	-0.189	0.000
33	A	37	LEU	0	0.016	0.001	6.629	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.002	-0.007	8.407	0.058	0.058	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.029	-0.013	10.783	0.018	0.018	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.030	0.019	10.476	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	41	ILE	0	0.042	0.020	12.064	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.131	-0.052	14.329	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.025	0.014	16.105	0.020	0.020	0.000	0.000	0.000	0.000
40	A	44	VAL	0	-0.107	-0.044	16.319	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:MET)