FMO DATABASE

FMODB ID: N6QGQ

Calculation Name: 1KV0-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KV0

Chain ID: A

ChEMBL ID:

UniProt ID: P59854

Base Structure: X-ray

Registration Date: 2025-10-11

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	62
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-369470.519501
FMO2-HF: Nuclear repulsion	342373.728871
FMO2-HF: Total energy	-27096.79063
FMO2-MP2: Total energy	-27169.705449

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:VAL)

Summations of interaction energy for fragment #1(A:1:VAL)

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.
-154.979	-150.448	24.464	-14.284	-14.713	-0.164

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.725 / q_NPA : 0.845

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	ASP	-1	-0.812	-0.894	3.834	-38.221	-36.275	-0.024	-0.909	-1.013	-0.001
47	A	50	GLN	0	0.014	-0.024	2.468	1.100	2.186	0.935	-0.396	-1.626	0.000
48	A	51	LEU	0	0.033	0.032	2.860	-1.996	-0.804	0.639	-0.362	-1.470	-0.010
49	A	52	PRO	0	0.039	0.009	2.287	-25.826	-22.462	3.961	-3.562	-3.763	-0.032
50	A	53	ASP	-1	-0.821	-0.898	1.918	-129.691	-132.887	18.951	-8.955	-6.800	-0.121
51	A	54	ASN	0	-0.029	-0.021	4.085	5.905	6.044	0.002	-0.100	-0.041	0.000
4	A	4	GLY	0	0.007	-0.010	6.738	0.447	0.447	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.036	-0.005	9.931	-0.003	-0.003	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.029	0.027	10.395	-0.667	-0.667	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.051	-0.033	11.879	1.899	1.899	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.025	-0.007	14.183	-0.248	-0.248	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.004	-0.006	17.339	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.092	0.038	18.334	-0.141	-0.141	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.014	-0.015	16.580	-0.441	-0.441	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.024	0.033	17.711	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.047	0.015	17.081	-1.030	-1.030	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.033	0.022	14.939	1.648	1.648	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.022	-0.016	18.680	-0.284	-0.284	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.120	-0.057	15.014	-0.255	-0.255	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.018	0.003	21.633	0.302	0.302	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.044	0.031	22.370	0.291	0.291	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.058	0.023	18.198	-1.241	-1.241	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.840	-0.926	17.457	-14.451	-14.451	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.005	-0.006	18.389	-0.447	-0.447	0.000	0.000	0.000	0.000
22	A	22	CYS	0	0.015	0.021	14.568	-0.264	-0.264	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.061	0.029	13.520	-2.384	-2.384	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.032	0.041	13.619	-0.869	-0.869	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.026	-0.001	13.859	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.006	0.004	7.964	0.902	0.902	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.053	-0.031	9.620	-1.659	-1.659	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.836	0.915	10.878	15.597	15.597	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.907	-0.951	9.665	-22.843	-22.843	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.009	-0.009	6.960	-3.221	-3.221	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.046	-0.027	5.431	-4.327	-4.327	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.855	0.935	5.979	34.762	34.762	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.004	-0.002	7.656	2.759	2.759	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.004	-0.009	9.422	-2.189	-2.189	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.008	-0.004	12.079	0.974	0.974	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.002	-0.009	15.793	0.402	0.402	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.078	0.029	17.853	0.170	0.170	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.013	-0.017	19.647	-0.601	-0.601	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.017	0.031	18.024	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.918	0.948	18.986	12.794	12.794	0.000	0.000	0.000	0.000
41	A	42	TYR	0	0.026	0.009	21.879	0.019	0.019	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.001	0.013	25.279	0.142	0.142	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.012	-0.004	20.689	-0.415	-0.415	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.005	-0.016	17.679	0.377	0.377	0.000	0.000	0.000	0.000
45	A	47	TRP	0	0.029	0.018	9.871	-0.373	-0.373	0.000	0.000	0.000	0.000
46	A	49	ILE	0	0.008	0.006	6.699	-1.461	-1.461	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.011	0.026	6.421	4.713	4.713	0.000	0.000	0.000	0.000
53	A	56	PRO	0	-0.013	-0.005	7.641	-2.710	-2.710	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.038	0.024	7.798	0.401	0.401	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.784	0.897	10.614	17.291	17.291	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.008	0.004	13.345	-0.874	-0.874	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.001	-0.011	15.485	1.116	1.116	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.059	0.030	19.051	0.164	0.164	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.916	0.956	21.545	11.614	11.614	0.000	0.000	0.000	0.000
60	A	64	HIS	0	0.016	-0.007	21.970	0.841	0.841	0.000	0.000	0.000	0.000
61	A	65	PRO	0	-0.024	-0.014	22.870	-0.479	-0.479	0.000	0.000	0.000	0.000
62	A	66	ALA	-1	-0.918	-0.942	22.742	-11.864	-11.864	0.000	0.000	0.000	0.000

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