FMO DATABASE

FMODB ID: 4KRZN

Calculation Name: 2KVT-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KVT

Chain ID: A

ChEMBL ID:

UniProt ID: P0AAN5

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	71
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-407393.36421
FMO2-HF: Nuclear repulsion	378160.740484
FMO2-HF: Total energy	-29232.623726
FMO2-MP2: Total energy	-29318.218063

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.
-30.911	-29.491	-0.014	-0.563	-0.842	0.001

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 : 0.857 / q_NPA : 0.919

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	THR	0	0.021	-0.001	3.853	1.290	2.710	-0.014	-0.563	-0.842	0.001
4	A	4	LYS	1	0.969	0.977	6.549	28.628	28.628	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.036	0.037	10.400	0.447	0.447	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.001	-0.013	12.795	0.270	0.270	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.010	0.004	16.129	0.972	0.972	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.030	-0.014	15.036	-0.868	-0.868	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.802	0.895	12.707	21.513	21.513	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.966	-0.974	16.672	-15.615	-15.615	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.020	-0.005	19.956	0.488	0.488	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.018	-0.003	23.308	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.010	-0.002	26.941	0.122	0.122	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.013	-0.005	30.125	0.148	0.148	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.022	0.000	33.481	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.020	-0.012	36.767	0.127	0.127	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.871	-0.916	39.350	-7.149	-7.149	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.832	0.909	37.679	8.365	8.365	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.036	0.019	43.886	0.075	0.075	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.941	0.961	47.289	6.055	6.055	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.042	0.006	50.359	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.022	0.023	51.517	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.118	-0.066	51.627	0.024	0.024	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.002	-0.004	46.306	0.033	0.033	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.011	-0.006	42.956	0.048	0.048	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.017	0.006	39.461	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	27	TRP	0	-0.033	-0.021	36.798	-0.068	-0.068	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.001	-0.001	33.262	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.006	0.002	32.526	-0.221	-0.221	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.015	0.009	24.621	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.842	0.908	27.683	9.999	9.999	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.077	0.030	22.734	-0.331	-0.331	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.901	-0.946	23.594	-12.278	-12.278	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.002	0.032	20.148	0.120	0.120	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.038	-0.030	22.161	-0.168	-0.168	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.977	0.964	23.194	11.178	11.178	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.073	0.061	26.731	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.945	-0.981	28.639	-10.028	-10.028	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.035	-0.018	25.483	0.365	0.365	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.043	-0.024	28.265	-0.122	-0.122	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.022	-0.005	24.169	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.016	-0.016	27.349	0.115	0.115	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.838	-0.893	29.853	-8.697	-8.697	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.007	0.012	30.375	-0.221	-0.221	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.024	0.019	34.516	0.104	0.104	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.060	-0.065	34.748	0.053	0.053	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.046	0.016	33.464	-0.233	-0.233	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.012	0.001	29.170	-0.617	-0.617	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.754	-0.855	29.568	-9.903	-9.903	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.032	0.019	28.842	-0.370	-0.370	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.041	-0.021	27.123	-0.387	-0.387	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.858	-0.912	25.175	-13.517	-13.517	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.038	0.015	24.129	-0.653	-0.653	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.812	0.878	22.347	13.847	13.847	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.864	0.933	18.651	16.014	16.014	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.797	0.872	19.591	13.746	13.746	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.029	-0.002	19.522	-0.613	-0.613	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.830	-0.896	17.227	-16.318	-16.318	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.828	-0.907	15.400	-19.287	-19.287	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.067	-0.051	11.323	-0.091	-0.091	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.918	-0.957	13.200	-19.218	-19.218	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.793	0.911	15.688	15.380	15.380	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.894	-0.950	13.245	-18.920	-18.920	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.030	-0.030	11.054	0.485	0.485	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.812	-0.876	14.521	-13.595	-13.595	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.050	-0.030	16.810	0.339	0.339	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.024	-0.022	18.028	-0.457	-0.457	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.029	0.017	17.378	-0.472	-0.472	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.055	-0.035	19.303	0.192	0.192	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.059	-0.035	21.470	0.565	0.565	0.000	0.000	0.000	0.000
71	A	71	HIS	-1	-0.878	-0.909	22.772	-11.386	-11.386	0.000	0.000	0.000	0.000

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