FMO DATABASE

FMODB ID: KK8N3

Calculation Name: 2KHC-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2KHC

Chain ID: A

ChEMBL ID:

UniProt ID: O18409

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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	118
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-756832.180323
FMO2-HF: Nuclear repulsion	713974.61831
FMO2-HF: Total energy	-42857.562014
FMO2-MP2: Total energy	-42983.148636

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:480:ALA)

Summations of interaction energy for fragment #1(A:480: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.
14.188	16.936	0.01	-1.242	-1.515	-0.006

Interaction energy analysis for fragmet #1(A:480:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.916

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	482	GLY	0	0.029	0.029	3.174	5.032	7.644	0.011	-1.234	-1.389	-0.006
4	A	483	LEU	0	0.002	0.013	4.966	5.177	5.313	-0.001	-0.008	-0.126	0.000
5	A	484	PRO	0	-0.006	0.006	6.510	-0.775	-0.775	0.000	0.000	0.000	0.000
6	A	485	GLN	0	-0.013	-0.010	7.819	1.802	1.802	0.000	0.000	0.000	0.000
7	A	486	PHE	0	0.005	-0.005	11.080	0.014	0.014	0.000	0.000	0.000	0.000
8	A	487	GLY	0	0.028	0.010	14.137	0.432	0.432	0.000	0.000	0.000	0.000
9	A	488	SER	0	-0.014	-0.003	16.942	1.017	1.017	0.000	0.000	0.000	0.000
10	A	489	ALA	0	0.004	0.009	16.883	-0.857	-0.857	0.000	0.000	0.000	0.000
11	A	490	SER	0	0.009	0.002	13.636	0.592	0.592	0.000	0.000	0.000	0.000
12	A	491	ALA	0	0.000	0.002	16.804	0.417	0.417	0.000	0.000	0.000	0.000
13	A	492	LEU	0	-0.004	-0.001	16.598	-0.950	-0.950	0.000	0.000	0.000	0.000
14	A	493	SER	0	-0.001	0.005	16.810	0.931	0.931	0.000	0.000	0.000	0.000
15	A	494	THR	0	0.014	0.009	18.349	-0.430	-0.430	0.000	0.000	0.000	0.000
16	A	495	SER	0	0.000	-0.019	16.972	-1.111	-1.111	0.000	0.000	0.000	0.000
17	A	496	PRO	0	0.004	-0.015	18.698	0.508	0.508	0.000	0.000	0.000	0.000
18	A	497	LEU	0	-0.017	0.004	18.115	0.380	0.380	0.000	0.000	0.000	0.000
19	A	498	ALA	0	0.004	0.011	21.228	0.494	0.494	0.000	0.000	0.000	0.000
20	A	499	SER	0	-0.019	-0.008	23.359	-0.130	-0.130	0.000	0.000	0.000	0.000
21	A	500	VAL	0	0.012	0.009	21.970	-0.287	-0.287	0.000	0.000	0.000	0.000
22	A	501	ALA	0	-0.003	0.004	23.988	0.513	0.513	0.000	0.000	0.000	0.000
23	A	502	LEU	0	0.003	0.005	24.788	-0.360	-0.360	0.000	0.000	0.000	0.000
24	A	503	SER	0	-0.006	-0.014	26.648	0.405	0.405	0.000	0.000	0.000	0.000
25	A	504	ALA	0	0.003	0.008	28.064	-0.100	-0.100	0.000	0.000	0.000	0.000
26	A	505	ALA	0	0.012	-0.002	27.081	-0.134	-0.134	0.000	0.000	0.000	0.000
27	A	506	ALA	0	-0.016	-0.005	29.208	0.189	0.189	0.000	0.000	0.000	0.000
28	A	507	ALA	0	0.010	0.004	29.498	-0.196	-0.196	0.000	0.000	0.000	0.000
29	A	508	ALA	0	0.002	0.000	29.929	0.330	0.330	0.000	0.000	0.000	0.000
30	A	509	ALA	0	-0.039	-0.019	31.629	-0.114	-0.114	0.000	0.000	0.000	0.000
31	A	510	ALA	0	0.024	0.022	32.972	0.231	0.231	0.000	0.000	0.000	0.000
32	A	511	GLY	0	-0.006	-0.004	35.537	-0.094	-0.094	0.000	0.000	0.000	0.000
33	A	512	LYS	1	0.804	0.904	37.413	7.526	7.526	0.000	0.000	0.000	0.000
34	A	513	GLN	0	-0.013	0.029	35.451	-0.422	-0.422	0.000	0.000	0.000	0.000
35	A	514	ILE	0	0.000	-0.015	31.458	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	515	GLU	-1	-0.902	-0.968	34.873	-8.171	-8.171	0.000	0.000	0.000	0.000
37	A	516	GLY	0	-0.001	0.004	36.735	-0.144	-0.144	0.000	0.000	0.000	0.000
38	A	517	PRO	0	-0.091	-0.042	39.464	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	518	GLU	-1	-0.888	-0.935	41.380	-7.314	-7.314	0.000	0.000	0.000	0.000
40	A	519	GLY	0	0.019	0.013	44.191	0.093	0.093	0.000	0.000	0.000	0.000
41	A	520	CYS	0	-0.137	-0.055	47.254	0.252	0.252	0.000	0.000	0.000	0.000
42	A	521	ASN	0	0.120	0.063	43.781	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	522	LEU	0	-0.039	-0.017	46.774	0.186	0.186	0.000	0.000	0.000	0.000
44	A	523	PHE	0	-0.001	0.006	46.207	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	524	ILE	0	0.024	0.013	46.699	0.183	0.183	0.000	0.000	0.000	0.000
46	A	525	TYR	0	0.038	0.011	48.571	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	526	HIS	0	-0.014	-0.007	50.583	0.117	0.117	0.000	0.000	0.000	0.000
48	A	527	LEU	0	-0.029	-0.008	49.970	0.124	0.124	0.000	0.000	0.000	0.000
49	A	528	PRO	0	0.013	0.019	48.004	-0.073	-0.073	0.000	0.000	0.000	0.000
50	A	529	GLN	0	0.071	0.019	42.428	-0.157	-0.157	0.000	0.000	0.000	0.000
51	A	530	GLU	-1	-0.967	-0.966	43.384	-6.652	-6.652	0.000	0.000	0.000	0.000
52	A	531	PHE	0	-0.078	-0.044	45.397	0.007	0.007	0.000	0.000	0.000	0.000
53	A	532	THR	0	-0.025	-0.013	41.131	-0.231	-0.231	0.000	0.000	0.000	0.000
54	A	533	ASP	-1	-0.748	-0.872	39.606	-7.643	-7.643	0.000	0.000	0.000	0.000
55	A	534	THR	0	0.044	-0.013	40.570	0.132	0.132	0.000	0.000	0.000	0.000
56	A	535	ASP	-1	-0.968	-0.964	42.786	-6.313	-6.313	0.000	0.000	0.000	0.000
57	A	536	LEU	0	-0.015	0.005	44.632	0.097	0.097	0.000	0.000	0.000	0.000
58	A	537	ALA	0	0.025	-0.002	43.905	0.088	0.088	0.000	0.000	0.000	0.000
59	A	538	SER	0	-0.040	-0.040	45.149	0.003	0.003	0.000	0.000	0.000	0.000
60	A	539	THR	0	-0.007	0.006	47.127	0.147	0.147	0.000	0.000	0.000	0.000
61	A	540	PHE	0	0.016	0.008	46.674	0.109	0.109	0.000	0.000	0.000	0.000
62	A	541	LEU	0	0.010	0.009	44.654	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	542	PRO	0	-0.037	-0.021	47.981	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	543	PHE	0	-0.081	-0.016	43.987	0.011	0.011	0.000	0.000	0.000	0.000
65	A	544	GLY	0	0.020	0.020	45.954	-0.077	-0.077	0.000	0.000	0.000	0.000
66	A	545	ASN	0	-0.037	-0.010	39.885	-0.242	-0.242	0.000	0.000	0.000	0.000
67	A	546	VAL	0	-0.009	-0.005	40.491	0.054	0.054	0.000	0.000	0.000	0.000
68	A	547	ILE	0	0.070	0.041	37.531	-0.169	-0.169	0.000	0.000	0.000	0.000
69	A	548	SER	0	-0.098	-0.066	39.028	0.206	0.206	0.000	0.000	0.000	0.000
70	A	549	ALA	0	0.089	0.039	37.907	-0.248	-0.248	0.000	0.000	0.000	0.000
71	A	550	LYS	1	0.940	0.972	37.736	8.276	8.276	0.000	0.000	0.000	0.000
72	A	551	VAL	0	-0.015	-0.002	39.636	-0.211	-0.211	0.000	0.000	0.000	0.000
73	A	552	PHE	0	0.065	0.023	36.492	0.233	0.233	0.000	0.000	0.000	0.000
74	A	553	ILE	0	-0.046	-0.026	42.287	-0.080	-0.080	0.000	0.000	0.000	0.000
75	A	554	ASP	-1	-0.797	-0.911	44.245	-6.712	-6.712	0.000	0.000	0.000	0.000
76	A	555	LYS	1	0.853	0.929	44.454	6.550	6.550	0.000	0.000	0.000	0.000
77	A	556	GLN	0	0.003	-0.009	43.889	0.055	0.055	0.000	0.000	0.000	0.000
78	A	557	THR	0	0.039	0.013	43.491	-0.090	-0.090	0.000	0.000	0.000	0.000
79	A	558	SER	0	0.034	0.025	45.750	0.056	0.056	0.000	0.000	0.000	0.000
80	A	559	LEU	0	-0.069	-0.029	48.583	0.153	0.153	0.000	0.000	0.000	0.000
81	A	560	SER	0	0.131	0.053	48.778	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	561	LYS	1	0.814	0.896	48.963	6.202	6.202	0.000	0.000	0.000	0.000
83	A	562	CYS	0	-0.025	0.015	45.571	-0.104	-0.104	0.000	0.000	0.000	0.000
84	A	563	PHE	0	-0.014	-0.014	44.167	0.197	0.197	0.000	0.000	0.000	0.000
85	A	564	GLY	0	0.046	0.031	44.078	-0.137	-0.137	0.000	0.000	0.000	0.000
86	A	565	PHE	0	-0.014	-0.035	39.863	0.169	0.169	0.000	0.000	0.000	0.000
87	A	566	VAL	0	-0.038	-0.015	42.797	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	567	SER	0	0.037	0.028	41.140	0.203	0.203	0.000	0.000	0.000	0.000
89	A	568	PHE	0	0.007	-0.032	43.256	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	569	ASP	-1	-0.768	-0.881	41.203	-7.354	-7.354	0.000	0.000	0.000	0.000
91	A	570	ASN	0	-0.028	-0.036	44.617	-0.102	-0.102	0.000	0.000	0.000	0.000
92	A	571	PRO	0	0.040	0.022	47.661	0.061	0.061	0.000	0.000	0.000	0.000
93	A	572	ASP	-1	-0.794	-0.903	51.380	-5.635	-5.635	0.000	0.000	0.000	0.000
94	A	573	SER	0	0.024	0.001	52.304	0.050	0.050	0.000	0.000	0.000	0.000
95	A	574	ALA	0	0.026	0.019	49.159	0.014	0.014	0.000	0.000	0.000	0.000
96	A	575	GLN	0	0.040	-0.005	51.053	0.137	0.137	0.000	0.000	0.000	0.000
97	A	576	VAL	0	-0.053	-0.031	53.240	0.070	0.070	0.000	0.000	0.000	0.000
98	A	577	ALA	0	0.000	0.005	51.855	0.074	0.074	0.000	0.000	0.000	0.000
99	A	578	ILE	0	-0.056	-0.008	50.106	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	579	LYS	1	0.776	0.874	53.393	5.616	5.616	0.000	0.000	0.000	0.000
101	A	580	ALA	0	-0.008	0.007	57.035	0.082	0.082	0.000	0.000	0.000	0.000
102	A	581	MET	0	-0.005	0.018	54.309	0.100	0.100	0.000	0.000	0.000	0.000
103	A	582	ASN	0	-0.028	-0.022	54.575	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	583	GLY	0	0.076	0.031	51.070	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	584	PHE	0	0.046	0.009	49.059	-0.097	-0.097	0.000	0.000	0.000	0.000
106	A	585	GLN	0	-0.019	-0.003	52.150	0.124	0.124	0.000	0.000	0.000	0.000
107	A	586	VAL	0	0.021	0.008	52.690	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	587	GLY	0	0.011	0.007	55.463	0.082	0.082	0.000	0.000	0.000	0.000
109	A	588	THR	0	0.003	-0.001	58.369	0.072	0.072	0.000	0.000	0.000	0.000
110	A	589	LYS	1	0.887	0.944	53.161	5.826	5.826	0.000	0.000	0.000	0.000
111	A	590	ARG	1	0.952	0.983	56.747	5.171	5.171	0.000	0.000	0.000	0.000
112	A	591	LEU	0	-0.034	-0.004	49.959	0.045	0.045	0.000	0.000	0.000	0.000
113	A	592	LYS	1	0.887	0.948	54.475	5.638	5.638	0.000	0.000	0.000	0.000
114	A	593	VAL	0	0.031	0.016	52.447	-0.127	-0.127	0.000	0.000	0.000	0.000
115	A	594	GLN	0	-0.013	0.000	51.725	0.125	0.125	0.000	0.000	0.000	0.000
116	A	595	LEU	0	0.062	0.019	51.450	-0.131	-0.131	0.000	0.000	0.000	0.000
117	A	596	LYS	1	0.750	0.872	47.386	6.345	6.345	0.000	0.000	0.000	0.000
118	A	597	LYS	0	0.100	0.082	50.226	-0.543	-0.543	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:480:ALA)