FMO DATABASE

FMODB ID: 7Y89K

Calculation Name: 2KQK-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KQK

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACD4

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
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	128
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-978659.317056
FMO2-HF: Nuclear repulsion	929372.000982
FMO2-HF: Total energy	-49287.316073
FMO2-MP2: Total energy	-49428.007779

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.
-42.104	-39.05	0.385	-1.097	-2.34	0.003

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 : 0.878 / q_NPA : 0.923

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

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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	TYR	0	0.039	0.022	3.777	-2.554	-0.880	-0.013	-0.761	-0.899	0.000
4	A	4	SER	0	-0.051	-0.027	4.712	1.789	1.929	-0.001	-0.003	-0.136	0.000
34	A	34	ALA	0	0.022	0.010	4.380	-0.562	-0.483	-0.001	-0.009	-0.069	0.000
35	A	35	PRO	0	0.005	0.001	3.326	-1.994	-0.903	0.398	-0.309	-1.179	0.003
36	A	36	ALA	0	-0.005	-0.008	4.511	0.707	0.777	0.002	-0.015	-0.057	0.000
5	A	5	GLU	-1	-0.903	-0.946	7.339	-22.211	-22.211	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.857	0.910	8.017	30.150	30.150	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.009	0.014	8.827	-0.238	-0.238	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.035	-0.020	11.474	1.073	1.073	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.886	-0.935	14.468	-17.674	-17.674	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.040	-0.033	16.470	0.784	0.784	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.003	-0.002	18.313	0.321	0.321	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.939	-0.974	22.902	-9.817	-9.817	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.039	-0.012	24.610	0.459	0.459	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.010	0.022	22.045	0.373	0.373	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.978	0.968	25.097	9.891	9.891	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.003	0.007	23.092	-0.220	-0.220	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.056	0.037	21.972	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.028	-0.006	20.995	-0.598	-0.598	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.071	-0.045	20.668	-0.683	-0.683	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.003	0.002	22.385	0.227	0.227	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.924	-0.950	25.221	-10.413	-10.413	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.027	-0.006	22.934	0.195	0.195	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.024	-0.026	21.424	-0.515	-0.515	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.755	-0.878	24.561	-9.303	-9.303	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.904	-0.953	26.900	-9.197	-9.197	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.006	-0.001	26.597	-0.216	-0.216	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.009	0.000	21.399	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.009	0.015	20.367	-0.149	-0.149	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.021	-0.033	15.850	0.152	0.152	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.037	0.026	14.681	-0.245	-0.245	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.077	-0.039	5.999	-0.505	-0.505	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.042	0.027	8.130	-0.836	-0.836	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.058	0.018	5.730	0.548	0.548	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.063	-0.020	6.930	4.224	4.224	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.006	0.016	6.045	1.468	1.468	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.005	0.006	6.897	2.186	2.186	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.017	-0.022	6.090	-2.602	-2.602	0.000	0.000	0.000	0.000
41	A	41	MET	0	0.013	0.039	8.647	0.943	0.943	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.878	0.947	10.882	19.682	19.682	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.009	0.006	13.649	0.731	0.731	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.020	0.006	17.085	-0.100	-0.100	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.023	0.008	19.869	0.286	0.286	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.881	0.942	22.845	9.347	9.347	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.013	0.014	25.488	0.153	0.153	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.004	-0.015	28.251	-0.080	-0.080	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.896	-0.951	31.333	-8.539	-8.539	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.932	-0.967	33.407	-7.904	-7.904	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.057	-0.011	29.896	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.035	-0.029	29.646	-0.186	-0.186	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.042	-0.020	24.280	-0.100	-0.100	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.917	-0.959	28.270	-8.998	-8.998	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.801	-0.895	27.739	-9.889	-9.889	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.034	-0.021	23.647	-0.380	-0.380	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.838	0.925	22.042	11.681	11.681	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.082	0.033	18.645	-0.402	-0.402	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.838	0.927	16.032	14.573	14.573	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.015	0.006	15.495	-0.558	-0.558	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.002	-0.020	9.355	-0.973	-0.973	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.034	0.019	10.915	-1.648	-1.648	0.000	0.000	0.000	0.000
63	A	63	CYS	0	-0.043	-0.012	12.086	1.587	1.587	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.028	0.004	13.981	-0.889	-0.889	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.007	0.003	16.528	0.425	0.425	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.013	0.008	18.040	-0.579	-0.579	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.005	0.000	14.851	0.274	0.274	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.071	0.034	18.263	0.107	0.107	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.042	0.024	16.653	0.248	0.248	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.009	-0.009	16.329	-0.221	-0.221	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.038	-0.007	18.584	0.323	0.323	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.073	0.056	22.265	0.141	0.141	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.002	-0.005	18.465	0.323	0.323	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.068	-0.058	20.404	0.287	0.287	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.979	-0.987	23.001	-10.033	-10.033	0.000	0.000	0.000	0.000
76	A	76	TRP	0	-0.032	-0.028	24.812	0.507	0.507	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.042	-0.031	22.385	0.213	0.213	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.823	0.907	25.559	10.102	10.102	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.025	0.027	28.350	0.217	0.217	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.896	0.964	27.242	9.717	9.717	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.054	0.027	28.832	-0.096	-0.096	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.004	-0.005	24.756	-0.405	-0.405	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.909	-0.960	24.863	-10.604	-10.604	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.905	-0.973	26.057	-9.514	-9.514	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.007	-0.005	23.318	-0.184	-0.184	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.085	-0.053	20.602	-0.721	-0.721	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.012	0.013	22.398	-0.254	-0.254	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.014	-0.003	21.652	0.157	0.157	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.957	0.980	21.058	10.611	10.611	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.068	-0.057	17.941	0.388	0.388	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.006	-0.006	19.937	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.892	-0.929	23.223	-10.385	-10.385	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.035	-0.026	19.193	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.060	-0.033	21.115	-0.138	-0.138	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.903	-0.959	22.462	-10.620	-10.620	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.896	-0.941	24.868	-10.006	-10.006	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.079	-0.043	21.867	0.031	0.031	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.932	-0.951	24.643	-10.166	-10.166	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.047	-0.013	17.921	-0.387	-0.387	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.002	0.003	19.450	0.093	0.093	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.028	-0.010	19.932	-0.703	-0.703	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.054	-0.018	16.870	-0.519	-0.519	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.879	0.919	11.380	22.456	22.456	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.130	0.081	15.814	-0.481	-0.481	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.024	0.009	9.651	0.830	0.830	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.068	-0.042	13.209	-0.965	-0.965	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.035	0.011	14.351	0.338	0.338	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.001	0.004	12.852	0.192	0.192	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.022	-0.027	8.470	-0.317	-0.317	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.004	0.005	12.494	-0.174	-0.174	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.762	-0.870	15.856	-13.598	-13.598	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.868	-0.950	12.402	-18.003	-18.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.062	-0.029	13.405	-0.214	-0.214	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.020	0.008	14.224	0.197	0.197	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.968	1.001	16.146	15.252	15.252	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.051	-0.032	13.263	0.288	0.288	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.030	0.019	15.344	0.292	0.292	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.001	0.006	18.086	0.503	0.503	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.067	-0.035	17.231	0.461	0.461	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.899	-0.935	16.138	-15.234	-15.234	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.012	0.003	18.933	0.347	0.347	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.955	0.974	22.550	11.499	11.499	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.007	-0.013	20.087	0.274	0.274	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.825	0.906	20.978	12.684	12.684	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.851	0.931	23.851	10.225	10.225	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.919	-0.940	24.713	-10.099	-10.099	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.070	-0.034	24.651	0.198	0.198	0.000	0.000	0.000	0.000
128	A	128	LYS	0	-0.074	-0.022	26.730	0.078	0.078	0.000	0.000	0.000	0.000

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