FMO DATABASE

FMODB ID: VV4L1

Calculation Name: 2KF2-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2KF2

Chain ID: A

ChEMBL ID:

UniProt ID: P23154

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	167
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1658015.435579
FMO2-HF: Nuclear repulsion	1589169.284669
FMO2-HF: Total energy	-68846.150911
FMO2-MP2: Total energy	-69042.845601

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-276.681	-273.189	21.896	-13.046	-12.342	-0.136

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.792 / q_NPA : 0.868

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	3	GLY	0	0.000	0.010	3.888	-2.511	-0.661	-0.017	-0.943	-0.889	-0.001
113	A	113	ALA	0	0.020	0.013	4.210	-5.168	-5.031	-0.001	-0.049	-0.087	0.000
114	A	114	MET	0	-0.058	-0.011	3.222	9.739	10.301	0.019	-0.140	-0.442	0.000
115	A	115	LYS	1	0.896	0.922	2.173	18.230	20.689	5.001	-3.567	-3.894	-0.031
116	A	116	PRO	0	-0.088	-0.027	4.364	3.227	3.321	0.000	-0.028	-0.066	0.000
121	A	121	ASP	-1	-0.921	-0.961	3.272	-75.891	-74.464	0.027	-0.637	-0.816	-0.005
122	A	122	ASP	-1	-0.735	-0.841	1.835	-123.230	-126.339	16.868	-7.663	-6.096	-0.099
123	A	123	ALA	0	0.041	0.010	4.318	9.902	9.974	-0.001	-0.019	-0.052	0.000
4	A	4	HIS	0	-0.054	-0.014	6.230	1.840	1.840	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.032	-0.008	9.614	-0.095	-0.095	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.809	-0.879	11.877	-20.100	-20.100	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.071	-0.051	15.543	0.239	0.239	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.830	-0.900	18.217	-14.329	-14.329	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.041	-0.022	21.835	0.218	0.218	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.023	0.015	25.071	-0.077	-0.077	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.032	-0.016	27.746	0.131	0.131	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.028	0.009	31.167	0.077	0.077	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.009	0.001	33.236	0.284	0.284	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.045	0.016	34.281	-0.238	-0.238	0.000	0.000	0.000	0.000
15	A	15	MET	0	0.047	0.027	30.867	-0.247	-0.247	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.859	-0.935	33.743	-8.255	-8.255	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.001	-0.002	35.497	-0.107	-0.107	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.024	0.011	29.446	-0.168	-0.168	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.022	0.030	28.329	-0.359	-0.359	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.018	0.000	31.362	-0.219	-0.219	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.001	-0.007	31.895	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.023	-0.025	26.971	-0.245	-0.245	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.030	-0.037	27.745	-0.598	-0.598	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.828	-0.881	30.136	-9.165	-9.165	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.029	-0.002	27.169	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.934	-0.961	29.598	-9.201	-9.201	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.794	0.868	32.379	9.089	9.089	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.001	0.027	23.607	-0.202	-0.202	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.062	0.026	28.926	-0.151	-0.151	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.040	0.001	30.022	0.127	0.127	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.064	-0.046	28.895	0.269	0.269	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.008	0.010	21.056	-0.068	-0.068	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.015	-0.016	26.774	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.838	-0.888	19.487	-16.114	-16.114	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.063	-0.061	19.935	-0.090	-0.090	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.014	-0.005	25.547	0.378	0.378	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.070	-0.049	27.946	0.612	0.612	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.006	0.008	26.380	-0.512	-0.512	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.846	-0.896	28.167	-10.276	-10.276	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.035	-0.001	28.771	-0.428	-0.428	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.030	-0.014	26.606	0.297	0.297	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.014	0.007	30.124	0.316	0.316	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.817	0.897	30.237	9.245	9.245	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.920	-0.946	29.608	-10.082	-10.082	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.886	-0.948	30.928	-9.241	-9.241	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.892	-0.930	29.108	-10.239	-10.239	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.831	0.903	23.302	12.409	12.409	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.010	0.005	27.085	0.383	0.383	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.002	-0.008	24.949	-0.737	-0.737	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.014	-0.017	22.386	0.447	0.447	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.858	0.925	24.290	10.753	10.753	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.009	0.017	20.425	0.493	0.493	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.012	-0.031	23.558	-0.504	-0.504	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.019	0.008	19.727	0.087	0.087	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.010	-0.012	25.119	0.336	0.336	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.041	-0.033	26.299	-0.384	-0.384	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.766	-0.860	24.432	-12.390	-12.390	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.026	-0.030	26.239	0.429	0.429	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.942	-0.962	27.689	-10.528	-10.528	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.045	-0.011	29.469	0.370	0.370	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.927	0.965	23.180	13.266	13.266	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.004	0.000	26.819	-0.308	-0.308	0.000	0.000	0.000	0.000
63	A	63	TRP	0	-0.077	-0.045	17.816	-0.616	-0.616	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.006	-0.008	23.025	0.494	0.494	0.000	0.000	0.000	0.000
65	A	65	TRP	0	-0.020	0.001	18.904	-0.415	-0.415	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.030	0.009	21.297	0.317	0.317	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.077	-0.054	19.551	-1.355	-1.355	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.796	-0.863	20.735	-12.969	-12.969	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.868	0.936	21.367	11.241	11.241	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.004	-0.002	22.834	0.631	0.631	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.015	0.001	24.809	-0.396	-0.396	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.767	-0.873	25.747	-11.976	-11.976	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.033	-0.001	27.932	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.030	-0.002	30.079	0.127	0.127	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.040	-0.030	26.113	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.814	0.903	27.123	9.507	9.507	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.019	-0.005	22.760	-0.464	-0.464	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.043	-0.017	23.046	0.479	0.479	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.857	0.905	20.278	13.311	13.311	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.014	0.011	19.445	0.605	0.605	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.028	-0.009	16.535	-1.773	-1.773	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.900	0.944	12.890	21.763	21.763	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.023	-0.003	16.171	-0.647	-0.647	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.862	-0.921	17.306	-14.645	-14.645	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.042	-0.047	11.339	-0.147	-0.147	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.027	0.010	12.572	0.840	0.840	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.000	-0.002	9.326	-1.268	-1.268	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.000	-0.002	7.086	-4.534	-4.534	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.059	0.045	5.575	0.645	0.645	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.009	-0.005	7.764	3.330	3.330	0.000	0.000	0.000	0.000
91	A	91	MET	0	0.020	-0.003	8.774	-2.177	-2.177	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.044	-0.013	11.472	2.878	2.878	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.002	0.005	14.044	-1.128	-1.128	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.012	0.002	16.298	1.190	1.190	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.061	-0.025	18.835	0.140	0.140	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.833	-0.906	21.917	-13.372	-13.372	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.040	-0.031	23.812	-0.112	-0.112	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.050	0.023	26.279	0.379	0.379	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.812	-0.885	28.094	-9.057	-9.057	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.020	-0.013	30.011	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.030	-0.025	32.534	0.193	0.193	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.947	-0.975	31.092	-9.925	-9.925	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.014	-0.001	33.901	0.118	0.118	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.012	-0.018	29.315	-0.138	-0.138	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.007	0.002	25.289	-0.131	-0.131	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.036	0.017	23.629	-0.112	-0.112	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.794	0.878	19.427	14.218	14.218	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.006	-0.041	17.907	-0.255	-0.255	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.010	-0.020	14.851	-0.309	-0.309	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.043	-0.030	12.538	-0.970	-0.970	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.819	-0.899	9.761	-32.093	-32.093	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.019	-0.016	6.007	1.371	1.371	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.894	-0.959	8.116	-23.856	-23.856	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.017	0.031	5.541	0.985	0.985	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.030	-0.012	7.419	-2.544	-2.544	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.012	-0.024	6.783	2.401	2.401	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.001	-0.008	6.913	6.306	6.306	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.006	0.008	7.796	4.084	4.084	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.018	0.002	8.292	1.452	1.452	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.829	-0.869	10.052	-17.634	-17.634	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.032	-0.026	12.251	2.100	2.100	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.034	0.021	10.739	1.888	1.888	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.064	0.043	13.542	1.824	1.824	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.697	0.811	16.009	19.623	19.623	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.045	0.013	17.231	1.778	1.778	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.040	0.013	17.601	1.058	1.058	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.915	0.938	19.403	15.461	15.461	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.034	-0.003	21.737	0.847	0.847	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.017	-0.028	20.359	0.260	0.260	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.008	0.025	20.564	0.188	0.188	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.009	0.015	23.837	0.489	0.489	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.017	0.008	26.548	0.503	0.503	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.006	-0.015	24.429	0.478	0.478	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.727	0.840	27.592	10.515	10.515	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.791	-0.895	29.322	-9.663	-9.663	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.830	0.924	31.211	9.726	9.726	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.015	-0.014	30.542	0.329	0.329	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.778	-0.855	33.334	-9.153	-9.153	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.034	-0.024	35.154	0.316	0.316	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.033	-0.011	36.059	0.275	0.275	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.015	0.000	36.985	0.208	0.208	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.038	-0.007	38.783	0.196	0.196	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.945	-0.960	40.994	-7.152	-7.152	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.822	0.905	40.994	7.889	7.889	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.991	0.975	41.373	6.561	6.561	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.048	-0.009	39.190	-0.127	-0.127	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.008	0.029	41.925	0.228	0.228	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.011	-0.015	42.694	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.044	0.027	44.849	0.098	0.098	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.066	-0.048	47.291	0.143	0.143	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.033	-0.024	47.675	0.130	0.130	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.848	-0.913	47.387	-6.846	-6.846	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.055	-0.016	49.913	0.030	0.030	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.977	-0.981	52.056	-5.506	-5.506	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.022	-0.016	47.674	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.030	-0.002	50.284	0.222	0.222	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.072	-0.039	54.713	0.144	0.144	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.041	-0.005	55.112	0.078	0.078	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.042	-0.032	52.816	-0.161	-0.161	0.000	0.000	0.000	0.000
167	A	167	HIS	-1	-0.945	-0.952	52.573	-6.124	-6.124	0.000	0.000	0.000	0.000

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