FMO DATABASE

FMODB ID: QL77Y

Calculation Name: 1FAS-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FAS

Chain ID: A

ChEMBL ID:

UniProt ID: P0C1Y9

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	57
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-330426.015303
FMO2-HF: Nuclear repulsion	304075.993703
FMO2-HF: Total energy	-26350.0216
FMO2-MP2: Total energy	-26418.096194

3D Structure Molmil

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:1:THR)

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

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.
-76.332	-71.732	30.58	-16.098	-19.078	-0.142

Interaction energy analysis for fragmet #1(A:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.895

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	3	CYS	0	-0.019	-0.019	2.563	-4.052	-1.921	4.074	-1.839	-4.366	-0.010
4	A	4	TYR	0	0.030	0.005	4.673	3.474	3.509	-0.001	-0.011	-0.022	0.000
16	A	16	ASN	0	0.058	0.010	3.907	-16.173	-16.098	-0.001	-0.073	-0.001	0.000
17	A	17	CYS	0	-0.044	-0.003	3.105	7.230	8.205	0.025	-0.303	-0.698	0.000
18	A	18	GLY	0	0.044	0.027	3.462	6.050	6.674	0.021	-0.208	-0.436	-0.002
19	A	19	GLU	-1	-0.901	-0.967	2.200	-79.030	-78.517	5.354	-3.208	-2.659	-0.036
20	A	20	ASN	0	-0.046	-0.011	4.318	5.796	6.002	-0.001	-0.018	-0.186	0.000
21	A	21	SER	0	-0.020	-0.014	3.413	-12.489	-11.488	0.038	-0.485	-0.553	-0.003
22	A	23	TYR	0	-0.013	-0.007	4.874	4.229	4.289	-0.001	-0.003	-0.056	0.000
50	A	53	CYS	0	-0.037	0.013	3.794	4.416	4.870	0.070	-0.078	-0.446	0.000
51	A	54	THR	0	0.098	0.036	2.853	-5.093	-3.613	0.130	-0.620	-0.990	0.000
52	A	55	SER	0	0.010	0.042	1.692	-24.716	-30.236	15.415	-5.901	-3.993	-0.054
53	A	56	PRO	0	0.034	0.012	4.079	4.662	4.821	0.001	-0.061	-0.099	0.000
54	A	57	ASP	-1	-0.772	-0.902	2.297	-82.539	-79.690	5.425	-4.004	-4.270	-0.037
55	A	58	LYS	1	0.860	0.920	2.989	36.911	36.469	0.031	0.714	-0.303	0.000
5	A	5	SER	0	0.032	-0.010	8.284	-1.513	-1.513	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.023	0.035	10.913	0.822	0.822	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.057	0.029	13.526	-0.766	-0.766	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.031	-0.002	16.306	0.072	0.072	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.007	-0.002	11.670	-0.400	-0.400	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.010	0.003	13.891	-0.463	-0.463	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.954	0.984	15.693	15.325	15.325	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.032	0.026	14.052	-1.160	-1.160	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.022	-0.016	13.124	0.177	0.177	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.026	-0.012	7.353	-0.419	-0.419	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.002	0.002	6.740	1.968	1.968	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.916	0.936	8.616	18.925	18.925	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.934	0.992	11.230	18.037	18.037	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.015	-0.006	14.923	-0.159	-0.159	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.859	0.936	17.975	11.324	11.324	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.835	0.915	19.723	13.437	13.437	0.000	0.000	0.000	0.000
28	A	29	HIS	0	0.002	-0.002	22.117	0.279	0.279	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.013	0.013	25.156	-0.233	-0.233	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.054	0.038	25.295	0.274	0.274	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.917	0.949	20.296	13.150	13.150	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.025	-0.009	20.003	-0.629	-0.629	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.014	-0.016	14.685	-0.152	-0.152	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.002	-0.009	17.565	0.380	0.380	0.000	0.000	0.000	0.000
35	A	36	GLY	0	-0.031	-0.027	15.208	0.256	0.256	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.756	0.858	9.771	21.042	21.042	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.035	0.017	8.847	1.310	1.310	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.025	0.017	6.678	4.107	4.107	0.000	0.000	0.000	0.000
39	A	41	CYS	0	0.010	-0.017	8.141	-1.696	-1.696	0.000	0.000	0.000	0.000
40	A	42	PRO	0	-0.009	0.016	10.888	1.241	1.241	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.053	0.020	14.315	-0.170	-0.170	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.012	-0.011	17.478	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.827	-0.897	19.071	-12.713	-12.713	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.866	-0.932	22.620	-11.323	-11.323	0.000	0.000	0.000	0.000
45	A	47	TYR	0	0.043	0.028	23.647	0.202	0.202	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.037	-0.025	18.044	-0.314	-0.314	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.857	-0.926	16.781	-15.001	-15.001	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.001	-0.014	12.645	-0.478	-0.478	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.855	0.932	11.098	17.708	17.708	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.022	-0.017	5.905	1.142	1.142	0.000	0.000	0.000	0.000
57	A	61	TYR	-1	-0.770	-0.857	7.668	-18.565	-18.565	0.000	0.000	0.000	0.000

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