FMO DATABASE

FMODB ID: 3J8ML

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

Total energy (hartree)

FMO2-HF: Electronic energy	-173785.220359
FMO2-HF: Nuclear repulsion	157558.711034
FMO2-HF: Total energy	-16226.509325
FMO2-MP2: Total energy	-16271.755228

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.
-12.462	-10.932	11.639	-4.393	-8.778	0.009

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 : -0.037 / q_NPA : -0.029

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	0.974	0.956	2.386	-15.653	-15.819	10.430	-3.766	-6.498	0.015
4	A	8	GLU	-1	-0.903	-0.941	4.524	0.121	0.294	0.000	-0.024	-0.150	0.000
5	A	9	MET	0	-0.014	-0.003	5.515	0.370	0.370	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.022	0.000	2.377	-0.499	0.023	1.109	-0.411	-1.220	-0.005
7	A	11	LEU	0	0.005	-0.001	6.457	0.442	0.442	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.014	-0.007	9.144	0.103	0.103	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.896	-0.955	9.501	-1.285	-1.285	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.016	-0.021	10.261	0.152	0.152	0.000	0.000	0.000	0.000
11	A	15	GLN	0	-0.062	-0.030	11.972	0.069	0.069	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.014	0.006	14.428	0.034	0.034	0.000	0.000	0.000	0.000
13	A	17	CYS	0	-0.076	-0.043	15.041	0.023	0.023	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.030	-0.026	15.254	0.054	0.054	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.007	0.011	17.764	0.030	0.030	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.048	-0.017	16.773	0.028	0.028	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.869	-0.944	16.994	-0.065	-0.065	0.000	0.000	0.000	0.000
18	A	22	ASN	0	-0.090	-0.037	18.657	0.031	0.031	0.000	0.000	0.000	0.000
19	A	23	ILE	0	0.073	0.017	13.889	0.026	0.026	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.921	-0.948	14.655	0.567	0.567	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.931	-0.968	15.675	0.396	0.396	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.002	-0.001	13.037	0.049	0.049	0.000	0.000	0.000	0.000
23	A	27	ILE	0	-0.006	-0.010	10.282	0.091	0.091	0.000	0.000	0.000	0.000
24	A	28	THR	0	0.003	0.011	11.100	0.263	0.263	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.004	-0.007	12.909	0.094	0.094	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.013	0.013	7.563	0.019	0.019	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.948	-0.966	8.351	2.089	2.089	0.000	0.000	0.000	0.000
28	A	32	GLN	0	-0.067	-0.034	9.403	0.032	0.032	0.000	0.000	0.000	0.000
29	A	33	ASN	0	-0.057	-0.033	10.441	-0.228	-0.228	0.000	0.000	0.000	0.000
30	A	34	ASN	0	-0.077	-0.037	6.657	0.449	0.449	0.000	0.000	0.000	0.000
31	A	35	TRP	0	-0.027	-0.040	3.789	0.934	1.878	0.101	-0.186	-0.860	-0.001
32	A	36	ASP	-1	-0.878	-0.929	5.095	-1.657	-1.600	-0.001	-0.006	-0.050	0.000
33	A	37	LEU	0	0.019	0.001	6.779	0.141	0.141	0.000	0.000	0.000	0.000
34	A	38	VAL	0	-0.027	-0.016	8.517	0.149	0.149	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.006	0.006	10.745	0.066	0.066	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.029	0.015	10.655	0.031	0.031	0.000	0.000	0.000	0.000
37	A	41	ILE	0	0.040	0.020	12.219	0.003	0.003	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.155	-0.072	14.407	0.028	0.028	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.025	0.015	16.192	0.023	0.023	0.000	0.000	0.000	0.000
40	A	44	VAL	0	-0.106	-0.042	16.385	0.018	0.018	0.000	0.000	0.000	0.000

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