FMO DATABASE

FMODB ID: L6M99

Calculation Name: 2K0M-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2K0M

Chain ID: A

ChEMBL ID:

UniProt ID: Q2RW81

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	104
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-775592.681506
FMO2-HF: Nuclear repulsion	733672.733091
FMO2-HF: Total energy	-41919.948415
FMO2-MP2: Total energy	-42040.839726

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.
67.146	68.307	-0.009	-0.355	-0.798	0

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 : 0.898 / q_NPA : 0.931

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].
3	A	3	LYS	1	0.955	0.970	3.872	43.258	44.419	-0.009	-0.355	-0.798
4	A	4	ALA	0	0.002	0.011	5.411	-0.308	-0.308	0.000	0.000	0.000
5	A	5	GLN	0	0.024	0.013	5.767	0.456	0.456	0.000	0.000	0.000
6	A	6	PRO	0	0.014	0.019	8.509	1.257	1.257	0.000	0.000	0.000
7	A	7	ILE	0	-0.048	-0.035	10.994	-1.426	-1.426	0.000	0.000	0.000
8	A	8	GLU	-1	-0.887	-0.936	11.707	-22.315	-22.315	0.000	0.000	0.000
9	A	9	ILE	0	-0.048	-0.034	13.393	-0.132	-0.132	0.000	0.000	0.000
10	A	10	ALA	0	0.020	0.006	16.566	0.677	0.677	0.000	0.000	0.000
11	A	11	GLY	0	0.058	0.036	15.528	0.778	0.778	0.000	0.000	0.000
12	A	12	HIS	1	0.854	0.933	16.572	14.896	14.896	0.000	0.000	0.000
13	A	13	GLU	-1	-0.898	-0.945	13.987	-21.015	-21.015	0.000	0.000	0.000
14	A	14	PHE	0	0.015	0.007	15.451	1.106	1.106	0.000	0.000	0.000
15	A	15	ALA	0	0.034	0.019	15.364	-1.362	-1.362	0.000	0.000	0.000
16	A	16	ARG	1	0.905	0.931	16.956	16.902	16.902	0.000	0.000	0.000
17	A	17	LYS	1	0.968	0.986	17.256	15.060	15.060	0.000	0.000	0.000
18	A	18	ALA	0	0.022	-0.013	18.292	0.407	0.407	0.000	0.000	0.000
19	A	19	ASP	-1	-0.857	-0.911	19.614	-14.263	-14.263	0.000	0.000	0.000
20	A	20	ALA	0	0.059	0.033	18.445	0.471	0.471	0.000	0.000	0.000
21	A	21	LEU	0	-0.080	-0.042	20.587	0.515	0.515	0.000	0.000	0.000
22	A	22	ALA	0	0.011	0.014	23.636	0.582	0.582	0.000	0.000	0.000
23	A	23	PHE	0	0.017	0.011	23.237	0.467	0.467	0.000	0.000	0.000
24	A	24	MET	0	0.001	0.003	22.057	0.388	0.388	0.000	0.000	0.000
25	A	25	LYS	1	0.911	0.943	26.223	10.133	10.133	0.000	0.000	0.000
26	A	26	VAL	0	-0.027	-0.010	28.670	0.462	0.462	0.000	0.000	0.000
27	A	27	MET	0	0.002	0.011	26.324	0.308	0.308	0.000	0.000	0.000
28	A	28	LEU	0	-0.017	0.000	30.266	0.334	0.334	0.000	0.000	0.000
29	A	29	ASN	0	-0.039	-0.024	32.039	0.196	0.196	0.000	0.000	0.000
30	A	30	ARG	1	0.916	0.961	34.235	9.091	9.091	0.000	0.000	0.000
31	A	31	TYR	0	-0.034	-0.007	32.327	0.263	0.263	0.000	0.000	0.000
32	A	32	ARG	1	0.860	0.884	37.056	7.348	7.348	0.000	0.000	0.000
33	A	33	PRO	0	-0.046	-0.032	38.871	-0.151	-0.151	0.000	0.000	0.000
34	A	34	GLY	0	0.045	0.013	40.013	0.097	0.097	0.000	0.000	0.000
35	A	35	ASP	-1	-0.808	-0.847	38.586	-7.556	-7.556	0.000	0.000	0.000
36	A	36	ILE	0	-0.003	-0.006	36.013	-0.225	-0.225	0.000	0.000	0.000
37	A	37	VAL	0	-0.055	-0.023	30.406	0.004	0.004	0.000	0.000	0.000
38	A	38	SER	0	0.034	0.020	32.097	0.008	0.008	0.000	0.000	0.000
39	A	39	THR	0	0.046	0.002	30.146	-0.268	-0.268	0.000	0.000	0.000
40	A	40	VAL	0	-0.012	0.007	27.245	-0.403	-0.403	0.000	0.000	0.000
41	A	41	ASP	-1	-0.799	-0.892	26.586	-10.910	-10.910	0.000	0.000	0.000
42	A	42	GLY	0	0.002	-0.005	26.672	-0.368	-0.368	0.000	0.000	0.000
43	A	43	ALA	0	0.027	0.009	24.744	-0.321	-0.321	0.000	0.000	0.000
44	A	44	PHE	0	-0.013	-0.015	20.136	-0.682	-0.682	0.000	0.000	0.000
45	A	45	LEU	0	-0.015	-0.011	22.185	-0.638	-0.638	0.000	0.000	0.000
46	A	46	VAL	0	0.009	0.010	22.706	-0.208	-0.208	0.000	0.000	0.000
47	A	47	GLU	-1	-0.809	-0.889	18.222	-16.439	-16.439	0.000	0.000	0.000
48	A	48	ALA	0	-0.044	-0.026	18.766	-0.816	-0.816	0.000	0.000	0.000
49	A	49	LEU	0	-0.038	-0.011	20.503	-0.184	-0.184	0.000	0.000	0.000
50	A	50	LYS	1	0.873	0.901	19.085	15.548	15.548	0.000	0.000	0.000
51	A	51	ARG	1	0.827	0.946	12.842	19.805	19.805	0.000	0.000	0.000
52	A	52	HIS	1	0.787	0.873	16.933	14.841	14.841	0.000	0.000	0.000
53	A	53	PRO	0	0.044	0.028	17.818	0.040	0.040	0.000	0.000	0.000
54	A	54	ASP	-1	-0.876	-0.949	19.468	-12.962	-12.962	0.000	0.000	0.000
55	A	55	ALA	0	-0.019	0.002	20.965	0.609	0.609	0.000	0.000	0.000
56	A	56	THR	0	0.025	0.007	22.874	0.583	0.583	0.000	0.000	0.000
57	A	57	SER	0	0.040	0.017	25.111	0.415	0.415	0.000	0.000	0.000
58	A	58	LYS	1	0.763	0.867	25.555	11.259	11.259	0.000	0.000	0.000
59	A	59	ILE	0	-0.008	-0.002	24.059	0.349	0.349	0.000	0.000	0.000
60	A	60	GLY	0	0.029	0.019	28.165	0.382	0.382	0.000	0.000	0.000
61	A	61	PRO	0	-0.020	-0.005	29.179	-0.331	-0.331	0.000	0.000	0.000
62	A	62	GLY	0	0.015	0.001	29.181	-0.077	-0.077	0.000	0.000	0.000
63	A	63	VAL	0	-0.035	-0.011	27.390	0.244	0.244	0.000	0.000	0.000
64	A	64	ARG	1	0.931	0.971	30.375	8.210	8.210	0.000	0.000	0.000
65	A	65	ASN	0	-0.030	-0.026	32.533	0.105	0.105	0.000	0.000	0.000
66	A	66	PHE	0	0.031	0.009	26.713	-0.237	-0.237	0.000	0.000	0.000
67	A	67	GLU	-1	-0.831	-0.903	32.656	-7.921	-7.921	0.000	0.000	0.000
68	A	68	VAL	0	-0.052	-0.022	33.068	-0.296	-0.296	0.000	0.000	0.000
69	A	69	ARG	1	0.945	0.979	35.365	8.047	8.047	0.000	0.000	0.000
70	A	70	SER	0	0.020	0.002	36.306	-0.178	-0.178	0.000	0.000	0.000
71	A	71	ALA	0	-0.080	-0.039	34.383	-0.059	-0.059	0.000	0.000	0.000
72	A	72	ASP	-1	-0.819	-0.893	36.301	-8.591	-8.591	0.000	0.000	0.000
73	A	73	TYR	0	0.002	0.005	39.044	0.252	0.252	0.000	0.000	0.000
74	A	74	GLY	0	-0.014	0.002	40.607	-0.028	-0.028	0.000	0.000	0.000
75	A	75	THR	0	-0.025	-0.041	35.313	-0.080	-0.080	0.000	0.000	0.000
76	A	76	GLN	0	0.049	0.030	34.277	0.000	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.066	-0.052	31.605	-0.449	-0.449	0.000	0.000	0.000
78	A	78	PHE	0	0.035	0.023	27.895	0.196	0.196	0.000	0.000	0.000
79	A	79	TRP	0	-0.014	-0.011	30.875	-0.225	-0.225	0.000	0.000	0.000
80	A	80	ILE	0	-0.037	-0.020	27.707	-0.073	-0.073	0.000	0.000	0.000
81	A	81	LEU	0	0.048	0.025	31.704	0.178	0.178	0.000	0.000	0.000
82	A	82	ARG	1	0.910	0.955	30.753	9.533	9.533	0.000	0.000	0.000
83	A	83	THR	0	-0.054	-0.046	33.089	0.302	0.302	0.000	0.000	0.000
84	A	84	ASP	-1	-0.853	-0.914	35.301	-8.675	-8.675	0.000	0.000	0.000
85	A	85	GLY	0	-0.037	-0.015	37.511	0.249	0.249	0.000	0.000	0.000
86	A	86	SER	0	-0.013	-0.009	36.358	0.207	0.207	0.000	0.000	0.000
87	A	87	GLU	-1	-0.943	-0.974	35.506	-8.368	-8.368	0.000	0.000	0.000
88	A	88	GLU	-1	-0.775	-0.869	30.506	-10.325	-10.325	0.000	0.000	0.000
89	A	89	ARG	1	0.883	0.955	31.556	9.219	9.219	0.000	0.000	0.000
90	A	90	PHE	0	0.001	-0.006	24.194	-0.269	-0.269	0.000	0.000	0.000
91	A	91	SER	0	0.026	0.012	26.685	0.275	0.275	0.000	0.000	0.000
92	A	92	TYR	0	0.042	0.013	24.383	-0.596	-0.596	0.000	0.000	0.000
93	A	93	LYS	1	1.005	0.991	23.310	10.418	10.418	0.000	0.000	0.000
94	A	94	LYS	1	0.823	0.893	21.854	12.103	12.103	0.000	0.000	0.000
95	A	95	CYS	0	0.008	0.036	19.402	-0.545	-0.545	0.000	0.000	0.000
96	A	96	VAL	0	-0.003	-0.008	14.076	-0.771	-0.771	0.000	0.000	0.000
97	A	97	LEU	0	0.052	0.031	13.255	-0.048	-0.048	0.000	0.000	0.000
98	A	98	GLU	-1	-0.836	-0.919	17.633	-12.520	-12.520	0.000	0.000	0.000
99	A	99	HIS	0	0.003	-0.005	16.385	0.059	0.059	0.000	0.000	0.000
100	A	100	HIS	0	0.056	0.022	19.383	0.439	0.439	0.000	0.000	0.000
101	A	101	HIS	0	-0.027	0.003	22.359	0.371	0.371	0.000	0.000	0.000
102	A	102	HIS	0	-0.107	-0.048	24.122	0.222	0.222	0.000	0.000	0.000
103	A	103	HIS	0	-0.024	-0.019	26.416	-0.085	-0.085	0.000	0.000	0.000
104	A	104	HIS	-1	-0.911	-0.935	29.536	-9.079	-9.079	0.000	0.000	0.000

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