FMO DATABASE

FMODB ID: L6MY9

Calculation Name: 2KC5-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KC5

Chain ID: A

ChEMBL ID:

UniProt ID: P0AAN1

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	162
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1448861.164918
FMO2-HF: Nuclear repulsion	1384242.190125
FMO2-HF: Total energy	-64618.974793
FMO2-MP2: Total energy	-64801.408107

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.
-142.813	-134.194	6.516	-5.302	-9.831	-0.052

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 : 0.760 / q_NPA : 0.875

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	GLU	-1	-0.859	-0.884	1.964	-39.306	-35.404	2.593	-2.399	-4.096	-0.016
4	A	4	GLU	-1	-0.916	-0.969	2.548	-59.895	-58.212	1.428	-1.270	-1.841	-0.018
5	A	5	ILE	0	-0.043	-0.023	5.216	4.222	4.304	-0.001	-0.004	-0.077	0.000
75	A	75	PRO	0	-0.004	-0.003	2.525	-3.294	-2.810	0.743	-0.260	-0.967	0.000
76	A	76	LEU	0	-0.025	-0.012	2.463	4.890	5.902	0.829	-0.418	-1.422	-0.003
77	A	77	ARG	1	0.826	0.883	2.570	24.914	26.348	0.925	-0.951	-1.407	-0.015
78	A	78	LYS	1	0.932	0.969	5.321	21.737	21.759	-0.001	0.000	-0.021	0.000
6	A	6	ALA	0	0.014	0.004	8.218	-0.562	-0.562	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.004	0.008	11.433	0.958	0.958	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.020	-0.017	13.539	0.818	0.818	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.003	-0.005	17.238	0.604	0.604	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.006	-0.011	20.753	0.690	0.690	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.023	-0.003	20.643	-0.720	-0.720	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.008	0.030	18.386	0.606	0.606	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.948	0.959	21.494	10.292	10.292	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.009	-0.001	24.751	0.304	0.304	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.010	0.002	20.687	0.737	0.737	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.014	0.012	21.123	0.149	0.149	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.046	-0.031	23.567	0.123	0.123	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.001	-0.008	26.727	0.262	0.262	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.028	0.015	23.385	0.237	0.237	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.012	-0.021	21.822	0.193	0.193	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.856	-0.888	26.798	-8.353	-8.353	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.767	-0.878	27.941	-8.795	-8.795	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.035	-0.030	23.414	0.151	0.151	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.059	-0.018	27.966	0.140	0.140	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.790	0.871	31.155	8.790	8.790	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.811	0.893	28.871	9.036	9.036	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.030	0.031	30.999	-0.132	-0.132	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.027	-0.023	30.860	0.057	0.057	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.001	-0.005	34.342	0.015	0.015	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.903	-0.964	37.483	-6.699	-6.699	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.013	-0.002	37.489	0.092	0.092	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.017	-0.002	38.413	0.056	0.056	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.059	-0.020	34.726	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.000	-0.001	36.357	0.044	0.044	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.005	0.004	36.684	-0.278	-0.278	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.046	0.021	33.845	0.163	0.163	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.041	-0.026	36.242	0.109	0.109	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.035	0.006	34.917	0.208	0.208	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.013	-0.017	35.814	-0.198	-0.198	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.005	0.023	29.976	0.029	0.029	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.023	-0.011	31.113	0.068	0.068	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.016	0.001	25.483	-0.212	-0.212	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.024	-0.013	28.384	0.084	0.084	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.883	-0.940	24.768	-12.147	-12.147	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.007	0.005	25.661	0.423	0.423	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.005	0.015	25.142	-0.232	-0.232	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.013	0.024	19.581	-0.257	-0.257	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.031	0.016	22.007	-0.114	-0.114	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.827	-0.911	17.853	-15.757	-15.757	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.001	0.006	17.329	-0.986	-0.986	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.031	-0.013	13.846	-1.692	-1.692	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.028	-0.018	17.938	1.221	1.221	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.007	-0.034	19.856	-0.467	-0.467	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.060	0.029	22.313	0.363	0.363	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.087	-0.023	23.960	-0.090	-0.090	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.016	0.007	24.171	0.185	0.185	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.013	0.011	26.858	0.057	0.057	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.029	0.003	28.429	0.075	0.075	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.003	-0.005	31.330	0.050	0.050	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.022	0.012	25.179	0.109	0.109	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.046	0.013	24.931	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.044	0.013	27.985	0.099	0.099	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.011	-0.038	23.116	-0.101	-0.101	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.033	0.018	22.901	0.112	0.112	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.072	-0.040	19.823	-0.330	-0.330	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.032	0.011	16.462	0.367	0.367	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.027	-0.001	15.708	-0.628	-0.628	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.036	0.022	11.790	0.617	0.617	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.072	0.040	14.322	0.766	0.766	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.063	-0.021	15.954	-0.792	-0.792	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.971	-0.991	16.287	-19.307	-19.307	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.013	0.002	12.334	-0.952	-0.952	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.026	0.012	8.238	0.924	0.924	0.000	0.000	0.000	0.000
74	A	74	TRP	0	-0.036	-0.011	7.461	-1.982	-1.982	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.061	0.018	7.951	0.584	0.584	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.053	-0.036	11.367	0.763	0.763	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.817	-0.852	7.224	-25.274	-25.274	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.911	0.949	11.617	14.231	14.231	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.028	0.020	9.184	-0.823	-0.823	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.040	-0.020	13.227	1.084	1.084	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.003	0.012	15.068	-0.782	-0.782	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.064	-0.067	18.165	0.852	0.852	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.026	0.020	21.163	-0.102	-0.102	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.013	-0.009	24.476	0.179	0.179	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.002	0.006	26.034	0.198	0.198	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.019	0.009	26.601	0.273	0.273	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.055	-0.025	20.994	-0.237	-0.237	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.001	0.017	21.277	0.403	0.403	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.044	-0.031	17.050	-0.501	-0.501	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.038	0.029	16.148	0.574	0.574	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.024	-0.027	14.758	-0.754	-0.754	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.003	0.009	9.312	0.320	0.320	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.020	0.023	12.499	0.402	0.402	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.883	-0.964	10.835	-21.283	-21.283	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.039	-0.014	14.531	0.798	0.798	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.823	-0.912	17.347	-13.467	-13.467	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.022	-0.008	19.483	0.332	0.332	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.071	-0.039	16.996	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.014	0.013	12.694	-0.874	-0.874	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.027	-0.045	7.668	-0.747	-0.747	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.035	-0.013	12.156	0.120	0.120	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.016	0.012	11.324	-0.127	-0.127	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.017	-0.005	15.017	0.932	0.932	0.000	0.000	0.000	0.000
108	A	108	CYS	0	-0.056	-0.016	18.337	-0.126	-0.126	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.005	0.003	21.088	0.197	0.197	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.029	-0.014	24.497	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.010	0.001	27.574	0.351	0.351	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.037	0.013	29.978	-0.250	-0.250	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.016	0.013	32.168	0.220	0.220	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.010	-0.009	34.703	0.163	0.163	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.014	-0.007	37.650	0.147	0.147	0.000	0.000	0.000	0.000
116	A	116	HIS	0	0.018	-0.008	40.681	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.021	-0.006	42.896	0.101	0.101	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.028	0.011	36.140	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.029	0.005	40.424	0.109	0.109	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.064	0.002	37.741	-0.170	-0.170	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.882	-0.923	38.053	-6.952	-6.952	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.866	-0.920	38.972	-7.299	-7.299	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.021	0.008	35.193	-0.178	-0.178	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.032	-0.003	34.078	-0.142	-0.142	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.827	0.894	34.826	6.889	6.889	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.045	0.026	33.511	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.012	-0.025	29.212	-0.221	-0.221	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.848	-0.899	30.558	-8.984	-8.984	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.932	-0.968	32.666	-8.471	-8.471	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.021	-0.020	28.833	-0.146	-0.146	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.032	0.018	28.283	-0.309	-0.309	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.932	0.969	29.309	8.173	8.173	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.023	0.002	28.913	0.048	0.048	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.014	-0.018	24.214	-0.105	-0.105	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.017	-0.009	26.201	-0.320	-0.320	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.060	-0.033	28.239	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.037	-0.012	29.586	0.295	0.295	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.059	-0.034	32.831	0.020	0.020	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.040	0.017	30.334	-0.250	-0.250	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.054	-0.033	32.926	0.281	0.281	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.005	-0.001	33.882	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.059	-0.035	33.676	0.084	0.084	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.934	-0.946	35.793	-7.283	-7.283	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.020	-0.001	37.950	0.174	0.174	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.009	-0.018	40.515	0.056	0.056	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.053	0.030	41.249	-0.262	-0.262	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.070	0.040	38.506	0.144	0.144	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.018	0.005	40.328	-0.042	-0.042	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.831	0.892	41.134	7.426	7.426	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.967	0.980	42.835	6.389	6.389	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.039	0.028	41.855	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.020	-0.021	43.915	0.170	0.170	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.009	-0.003	45.201	-0.107	-0.107	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.020	0.011	42.423	-0.123	-0.123	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.035	0.017	42.441	0.173	0.173	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.806	0.849	36.049	8.581	8.581	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.971	0.998	37.195	8.327	8.327	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.004	0.004	37.850	-0.275	-0.275	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.025	-0.009	39.512	0.193	0.193	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.962	-0.973	35.466	-8.943	-8.943	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.067	-0.030	33.675	-0.496	-0.496	0.000	0.000	0.000	0.000
162	A	162	ALA	-1	-0.750	-0.835	34.510	-8.646	-8.646	0.000	0.000	0.000	0.000

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