FMO DATABASE

FMODB ID: 5QZ6Z

Calculation Name: 2KTA-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KTA

Chain ID: A

ChEMBL ID:

UniProt ID: A6KY75

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	74
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-500892.078064
FMO2-HF: Nuclear repulsion	468752.433898
FMO2-HF: Total energy	-32139.644166
FMO2-MP2: Total energy	-32232.419627

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.
88.393	91.733	0.262	-1.85	-1.752	-0.014

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 : 0.844 / q_NPA : 0.914

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	GLN	0	0.054	0.025	2.721	-19.171	-16.041	0.263	-1.837	-1.556	-0.014
4	A	4	ASN	0	-0.037	-0.014	4.365	3.998	4.208	-0.001	-0.013	-0.196	0.000
5	A	5	LEU	0	0.113	0.042	6.196	2.742	2.742	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.045	-0.020	6.232	-1.237	-1.237	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.045	0.023	8.250	-1.000	-1.000	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.907	-0.951	9.490	-18.810	-18.810	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.004	-0.005	7.802	2.927	2.927	0.000	0.000	0.000	0.000
10	A	10	MET	0	0.001	0.002	6.387	-1.515	-1.515	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.907	0.944	8.849	19.727	19.727	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.055	0.018	12.230	2.170	2.170	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.053	-0.026	9.380	1.289	1.289	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.904	-0.954	11.086	-23.392	-23.392	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.759	-0.854	13.339	-14.823	-14.823	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.007	-0.013	16.015	1.205	1.205	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.963	0.975	12.501	23.429	23.429	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.026	-0.024	16.582	0.998	0.998	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.008	-0.002	18.998	0.914	0.914	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.063	-0.027	19.580	0.904	0.904	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.994	1.005	20.078	13.483	13.483	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.899	0.964	21.964	11.798	11.798	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.007	-0.033	24.845	0.444	0.444	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.929	0.985	23.875	12.072	12.072	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.844	0.910	23.273	12.061	12.061	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.015	-0.002	21.165	0.201	0.201	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.047	-0.035	26.440	0.019	0.019	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.952	0.987	29.418	9.527	9.527	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.080	-0.038	26.351	0.029	0.029	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.024	0.003	28.240	0.351	0.351	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.794	-0.889	24.052	-11.780	-11.780	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.033	0.020	24.628	-0.412	-0.412	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.052	-0.034	17.875	-0.114	-0.114	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.016	0.000	18.070	-0.279	-0.279	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.094	0.052	21.067	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.037	0.026	23.718	0.179	0.179	0.000	0.000	0.000	0.000
37	A	37	TRP	0	0.029	0.019	14.210	0.087	0.087	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.028	-0.012	20.331	-0.277	-0.277	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.019	-0.005	22.368	0.471	0.471	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.036	-0.032	20.313	0.438	0.438	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.029	0.003	17.217	-0.618	-0.618	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.818	0.893	21.123	11.724	11.724	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.932	0.978	24.180	12.474	12.474	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.012	0.006	18.757	-0.186	-0.186	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.908	0.940	21.448	11.948	11.948	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.934	0.971	22.809	10.712	10.712	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.018	-0.014	23.663	0.149	0.149	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.047	0.038	22.777	0.061	0.061	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.929	0.971	17.430	16.306	16.306	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.038	-0.029	16.843	-0.884	-0.884	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.031	0.022	12.336	0.169	0.169	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.058	0.012	14.259	0.439	0.439	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.833	-0.906	9.315	-26.387	-26.387	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.835	0.917	11.443	19.514	19.514	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.832	0.895	12.338	16.483	16.483	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.033	0.017	12.555	1.223	1.223	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.024	-0.001	8.039	0.877	0.877	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.005	12.652	0.494	0.494	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.879	-0.908	15.907	-14.287	-14.287	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.969	0.970	14.826	18.065	18.065	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.055	0.007	15.174	0.141	0.141	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.029	0.022	17.928	0.668	0.668	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.042	-0.035	19.444	0.688	0.688	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.022	0.020	21.183	-0.146	-0.146	0.000	0.000	0.000	0.000
65	A	65	TRP	0	0.020	-0.005	18.184	0.222	0.222	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.001	-0.006	24.631	0.337	0.337	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.040	0.023	28.396	-0.257	-0.257	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.776	-0.844	27.387	-11.310	-11.310	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.001	0.010	31.450	0.175	0.175	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.008	0.009	33.104	-0.307	-0.307	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.011	-0.014	34.826	0.104	0.104	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.064	-0.037	34.244	-0.216	-0.216	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.013	-0.017	34.357	0.261	0.261	0.000	0.000	0.000	0.000
74	A	74	HIS	-1	-0.895	-0.917	33.573	-8.845	-8.845	0.000	0.000	0.000	0.000

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