FMO DATABASE

FMODB ID: 8KJLY

Calculation Name: 2ASK-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ASK

Chain ID: A

ChEMBL ID:

UniProt ID: Q5T4W7

Base Structure: X-ray

Registration Date: 2025-10-06

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	98
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-613171.762703
FMO2-HF: Nuclear repulsion	573356.576539
FMO2-HF: Total energy	-39815.186164
FMO2-MP2: Total energy	-39926.071816

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:13:ALA)

Summations of interaction energy for fragment #1(A:13:ALA)

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.
215.503	219.462	0.472	-1.974	-2.456	-0.008

Interaction energy analysis for fragmet #1(A:13:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.911 / q_NPA : 0.947

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

Sort

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	15	GLY	0	0.016	0.036	3.131	10.020	12.372	-0.008	-1.180	-1.165	-0.002
4	A	16	CYS	0	-0.084	-0.035	4.877	-5.063	-5.032	-0.002	-0.014	-0.014	0.000
5	A	17	ARG	1	0.937	0.963	2.977	52.275	53.527	0.482	-0.667	-1.067	-0.006
7	A	19	ARG	1	0.754	0.887	3.854	43.293	43.617	0.000	-0.113	-0.210	0.000
6	A	18	LEU	0	0.084	0.022	7.449	0.584	0.584	0.000	0.000	0.000	0.000
8	A	20	SER	0	0.002	0.001	9.485	2.612	2.612	0.000	0.000	0.000	0.000
9	A	21	GLN	0	-0.008	0.001	12.235	-1.920	-1.920	0.000	0.000	0.000	0.000
10	A	22	LEU	0	-0.002	0.008	14.692	0.422	0.422	0.000	0.000	0.000	0.000
11	A	23	VAL	0	0.012	-0.003	17.645	-0.259	-0.259	0.000	0.000	0.000	0.000
12	A	24	PRO	0	0.032	0.031	20.303	0.223	0.223	0.000	0.000	0.000	0.000
13	A	25	VAL	0	0.038	0.012	24.082	-0.161	-0.161	0.000	0.000	0.000	0.000
14	A	26	ARG	1	0.832	0.918	25.882	10.718	10.718	0.000	0.000	0.000	0.000
15	A	27	ALA	0	-0.049	-0.023	22.319	0.129	0.129	0.000	0.000	0.000	0.000
16	A	28	LEU	0	-0.064	-0.029	21.192	-0.418	-0.418	0.000	0.000	0.000	0.000
17	A	29	GLY	0	0.013	0.010	24.143	0.056	0.056	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.013	-0.008	26.456	0.307	0.307	0.000	0.000	0.000	0.000
19	A	31	GLY	0	0.016	0.013	29.427	0.304	0.304	0.000	0.000	0.000	0.000
20	A	32	HIS	0	-0.011	-0.002	30.624	0.284	0.284	0.000	0.000	0.000	0.000
21	A	33	ARG	1	0.983	0.970	30.551	8.151	8.151	0.000	0.000	0.000	0.000
22	A	34	SER	0	0.026	0.025	30.605	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	35	ASP	-1	-0.786	-0.913	27.924	-10.735	-10.735	0.000	0.000	0.000	0.000
24	A	36	GLU	-1	-0.861	-0.922	26.924	-11.105	-11.105	0.000	0.000	0.000	0.000
25	A	37	LEU	0	-0.026	-0.013	21.947	-0.377	-0.377	0.000	0.000	0.000	0.000
26	A	38	VAL	0	0.085	0.050	22.185	-0.104	-0.104	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.882	0.928	14.170	18.149	18.149	0.000	0.000	0.000	0.000
28	A	40	PHE	0	0.058	0.047	16.452	-0.258	-0.258	0.000	0.000	0.000	0.000
29	A	41	ARG	1	0.904	0.941	14.231	16.322	16.322	0.000	0.000	0.000	0.000
30	A	42	PHE	0	0.031	0.013	10.924	0.533	0.533	0.000	0.000	0.000	0.000
31	A	43	CYS	0	-0.063	0.009	10.608	-1.293	-1.293	0.000	0.000	0.000	0.000
32	A	44	SER	0	0.043	0.010	8.514	0.027	0.027	0.000	0.000	0.000	0.000
33	A	45	GLY	0	0.035	0.022	6.933	-5.152	-5.152	0.000	0.000	0.000	0.000
34	A	46	SER	0	-0.094	-0.052	7.324	4.001	4.001	0.000	0.000	0.000	0.000
35	A	47	CYS	0	-0.014	-0.019	8.324	-5.136	-5.136	0.000	0.000	0.000	0.000
36	A	48	ARG	1	0.927	0.958	10.354	28.124	28.124	0.000	0.000	0.000	0.000
37	A	49	ARG	1	0.964	0.968	6.803	35.312	35.312	0.000	0.000	0.000	0.000
38	A	50	ALA	0	0.024	0.017	12.187	0.774	0.774	0.000	0.000	0.000	0.000
39	A	51	ARG	1	0.800	0.923	14.908	19.662	19.662	0.000	0.000	0.000	0.000
40	A	52	SER	0	0.068	0.021	16.975	0.402	0.402	0.000	0.000	0.000	0.000
41	A	53	PRO	0	0.063	0.003	20.716	-0.265	-0.265	0.000	0.000	0.000	0.000
42	A	54	HIS	0	0.030	0.033	23.081	0.658	0.658	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.782	-0.880	19.140	-15.562	-15.562	0.000	0.000	0.000	0.000
44	A	56	LEU	0	-0.033	-0.026	18.224	-0.503	-0.503	0.000	0.000	0.000	0.000
45	A	57	SER	0	0.029	0.011	21.151	0.216	0.216	0.000	0.000	0.000	0.000
46	A	58	LEU	0	0.001	0.007	22.572	0.171	0.171	0.000	0.000	0.000	0.000
47	A	59	ALA	0	-0.055	-0.049	19.397	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	60	SER	0	-0.024	0.003	21.288	0.061	0.061	0.000	0.000	0.000	0.000
49	A	61	LEU	0	0.042	0.016	23.790	0.213	0.213	0.000	0.000	0.000	0.000
50	A	62	LEU	0	-0.053	-0.035	22.454	0.171	0.171	0.000	0.000	0.000	0.000
51	A	63	GLY	0	-0.074	-0.030	22.892	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	64	ALA	0	0.002	-0.004	23.539	0.152	0.152	0.000	0.000	0.000	0.000
53	A	65	GLY	0	-0.011	0.006	26.756	0.398	0.398	0.000	0.000	0.000	0.000
54	A	66	ALA	0	0.000	0.005	28.672	0.363	0.363	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.049	-0.023	27.000	0.242	0.242	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.997	0.997	29.743	8.677	8.677	0.000	0.000	0.000	0.000
57	A	69	PRO	0	-0.015	-0.016	29.054	-0.087	-0.087	0.000	0.000	0.000	0.000
58	A	70	PRO	0	0.002	0.013	28.587	0.348	0.348	0.000	0.000	0.000	0.000
59	A	71	PRO	0	0.013	0.007	30.564	-0.208	-0.208	0.000	0.000	0.000	0.000
60	A	72	GLY	0	0.042	0.014	29.369	0.040	0.040	0.000	0.000	0.000	0.000
61	A	73	SER	0	-0.024	-0.005	23.626	0.006	0.006	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.960	0.981	21.311	14.782	14.782	0.000	0.000	0.000	0.000
63	A	75	PRO	0	0.039	0.016	22.783	-0.533	-0.533	0.000	0.000	0.000	0.000
64	A	76	VAL	0	-0.005	0.004	18.370	-0.532	-0.532	0.000	0.000	0.000	0.000
65	A	77	SER	0	0.035	0.023	18.622	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	78	GLN	0	0.023	0.005	12.340	-3.152	-3.152	0.000	0.000	0.000	0.000
67	A	79	PRO	0	0.095	0.079	15.508	-0.078	-0.078	0.000	0.000	0.000	0.000
68	A	80	CYS	0	0.001	-0.005	14.786	-1.566	-1.566	0.000	0.000	0.000	0.000
69	A	82	ARG	1	0.947	0.971	13.059	17.531	17.531	0.000	0.000	0.000	0.000
70	A	83	PRO	0	0.059	-0.006	14.856	-0.958	-0.958	0.000	0.000	0.000	0.000
71	A	84	THR	0	-0.025	-0.009	16.221	0.942	0.942	0.000	0.000	0.000	0.000
72	A	85	ARG	1	0.925	0.960	17.718	14.780	14.780	0.000	0.000	0.000	0.000
73	A	86	TYR	0	0.037	0.018	18.155	-0.909	-0.909	0.000	0.000	0.000	0.000
74	A	87	GLU	-1	-0.860	-0.934	19.299	-15.008	-15.008	0.000	0.000	0.000	0.000
75	A	88	ALA	0	0.029	0.013	22.496	-0.179	-0.179	0.000	0.000	0.000	0.000
76	A	89	VAL	0	-0.050	-0.009	22.101	-0.285	-0.285	0.000	0.000	0.000	0.000
77	A	90	SER	0	0.012	0.000	24.752	0.553	0.553	0.000	0.000	0.000	0.000
78	A	91	PHE	0	-0.048	-0.006	27.096	-0.376	-0.376	0.000	0.000	0.000	0.000
79	A	92	MET	0	0.022	0.021	29.504	0.364	0.364	0.000	0.000	0.000	0.000
80	A	93	ASP	-1	-0.796	-0.893	32.706	-8.577	-8.577	0.000	0.000	0.000	0.000
81	A	94	VAL	0	-0.014	-0.022	35.005	0.051	0.051	0.000	0.000	0.000	0.000
82	A	95	ASN	0	-0.045	-0.013	37.595	0.289	0.289	0.000	0.000	0.000	0.000
83	A	96	SER	0	-0.005	-0.003	37.391	0.115	0.115	0.000	0.000	0.000	0.000
84	A	97	THR	0	-0.019	0.004	37.743	0.082	0.082	0.000	0.000	0.000	0.000
85	A	98	TRP	0	0.012	-0.001	30.202	-0.330	-0.330	0.000	0.000	0.000	0.000
86	A	99	ARG	1	0.817	0.901	31.814	8.856	8.856	0.000	0.000	0.000	0.000
87	A	100	THR	0	0.041	0.003	28.879	-0.175	-0.175	0.000	0.000	0.000	0.000
88	A	101	VAL	0	-0.019	-0.008	26.901	0.240	0.240	0.000	0.000	0.000	0.000
89	A	102	ASP	-1	-0.826	-0.928	26.336	-11.101	-11.101	0.000	0.000	0.000	0.000
90	A	103	ARG	1	0.824	0.898	22.918	12.546	12.546	0.000	0.000	0.000	0.000
91	A	104	LEU	0	0.046	0.043	22.484	-0.481	-0.481	0.000	0.000	0.000	0.000
92	A	105	SER	0	-0.007	0.008	18.461	-0.921	-0.921	0.000	0.000	0.000	0.000
93	A	106	ALA	0	-0.030	-0.016	14.909	0.376	0.376	0.000	0.000	0.000	0.000
94	A	107	THR	0	0.015	-0.016	16.147	-0.579	-0.579	0.000	0.000	0.000	0.000
95	A	108	ALA	0	-0.005	0.006	14.311	-0.703	-0.703	0.000	0.000	0.000	0.000
96	A	110	GLY	0	0.048	0.021	12.863	0.134	0.134	0.000	0.000	0.000	0.000
97	A	112	LEU	0	0.010	0.002	14.182	0.754	0.754	0.000	0.000	0.000	0.000
98	A	113	GLY	-1	-0.840	-0.909	17.910	-16.052	-16.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ALA)