FMO DATABASE

FMODB ID: YM642

Calculation Name: 2KIC-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KIC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9F5X9

Base Structure: SolutionNMR

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	96
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-588587.214683
FMO2-HF: Nuclear repulsion	552158.339657
FMO2-HF: Total energy	-36428.875026
FMO2-MP2: Total energy	-36533.402974

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: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.
-78.456	-72.554	-0.026	-2.889	-2.988	-0.017

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 : 0.832 / q_NPA : 0.899

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	THR	0	0.067	0.052	3.264	-1.034	4.868	-0.026	-2.889	-2.988	-0.017
4	A	4	PRO	0	-0.011	0.007	5.183	2.878	2.878	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.082	0.049	8.188	1.268	1.268	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.016	-0.029	11.321	2.103	2.103	0.000	0.000	0.000	0.000
7	A	7	MET	0	0.017	0.017	12.181	-1.716	-1.716	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.009	-0.005	13.481	0.304	0.304	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.978	0.984	15.334	17.508	17.508	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.919	-0.950	16.481	-13.171	-13.171	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.012	0.006	17.770	0.804	0.804	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.040	0.028	16.402	0.400	0.400	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.048	-0.041	18.534	0.483	0.483	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.967	0.988	21.127	13.582	13.582	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.048	0.026	19.507	0.476	0.476	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.028	-0.025	20.955	0.355	0.355	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.023	-0.025	22.947	0.503	0.503	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.032	0.026	26.112	0.517	0.517	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.013	0.006	26.082	0.381	0.381	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.922	0.970	28.004	9.749	9.749	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.029	-0.010	30.791	0.350	0.350	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.050	-0.022	29.166	0.330	0.330	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.033	-0.003	32.959	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.038	0.005	32.141	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.037	0.000	28.556	-0.174	-0.174	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.042	0.009	24.139	-0.161	-0.161	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.039	0.014	21.172	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.017	-0.010	21.180	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.073	-0.028	21.926	0.427	0.427	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.053	0.021	25.406	0.228	0.228	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.033	-0.017	19.283	0.056	0.056	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.917	-0.965	19.420	-14.650	-14.650	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.038	0.016	23.061	0.163	0.163	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.024	0.000	20.943	0.252	0.252	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.019	-0.014	23.771	-0.158	-0.158	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.018	-0.005	20.447	-0.301	-0.301	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.943	0.958	19.099	12.883	12.883	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.073	-0.022	14.120	-0.603	-0.603	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.887	-0.941	11.439	-22.765	-22.765	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.006	0.005	12.610	0.660	0.660	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.049	-0.025	11.893	-0.564	-0.564	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.054	0.025	13.338	0.921	0.921	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.026	-0.002	16.646	0.092	0.092	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.891	-0.957	18.502	-12.498	-12.498	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.943	-0.974	21.987	-12.207	-12.207	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.050	-0.043	19.544	0.179	0.179	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.028	-0.007	20.901	0.237	0.237	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.045	-0.007	23.877	0.693	0.693	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.016	0.013	26.228	0.210	0.210	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.007	0.009	27.127	0.269	0.269	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.005	-0.022	29.482	0.334	0.334	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.018	-0.020	32.721	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.007	-0.006	34.286	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.869	-0.940	29.858	-9.969	-9.969	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.027	0.012	29.228	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.923	0.963	31.280	7.875	7.875	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.009	-0.001	33.803	0.046	0.046	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.026	0.011	30.514	0.026	0.026	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.080	-0.044	28.822	-0.146	-0.146	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.007	0.001	31.604	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.000	0.022	32.870	0.107	0.107	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.017	-0.032	33.796	0.102	0.102	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.981	-1.005	37.319	-7.737	-7.737	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.994	-0.991	39.784	-7.071	-7.071	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.855	-0.915	39.139	-7.379	-7.379	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.117	-0.071	37.006	-0.126	-0.126	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.949	-0.967	39.448	-7.170	-7.170	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.051	-0.022	37.366	0.056	0.056	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.015	0.007	34.398	-0.088	-0.088	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.898	-0.953	37.066	-8.114	-8.114	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.049	-0.032	34.388	-0.139	-0.139	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.002	0.013	37.046	0.126	0.126	0.000	0.000	0.000	0.000
73	A	73	MET	0	0.006	-0.023	38.483	-0.130	-0.130	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.031	-0.029	39.113	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.071	0.035	35.046	-0.119	-0.119	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.041	0.027	32.694	-0.277	-0.277	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.886	0.946	33.416	7.877	7.877	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.879	-0.934	34.539	-8.674	-8.674	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.009	-0.004	29.796	-0.250	-0.250	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.019	-0.022	29.445	-0.335	-0.335	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.979	1.006	29.178	8.768	8.768	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.026	-0.012	26.280	-0.262	-0.262	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.053	-0.038	24.404	-0.508	-0.508	0.000	0.000	0.000	0.000
84	A	84	TRP	0	-0.021	-0.007	24.679	-0.496	-0.496	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.002	0.018	25.609	-0.193	-0.193	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.923	-0.961	26.401	-9.595	-9.595	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.081	-0.056	27.894	0.281	0.281	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.985	-0.974	29.924	-9.935	-9.935	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.051	-0.035	32.304	0.123	0.123	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.847	-0.910	36.024	-8.120	-8.120	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.054	-0.033	37.738	0.078	0.078	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.026	-0.020	41.326	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.007	-0.007	43.918	0.065	0.065	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.078	-0.020	45.736	0.110	0.110	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.007	-0.007	47.406	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	96	VAL	-1	-0.934	-0.964	45.288	-6.440	-6.440	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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