FMO DATABASE

FMODB ID: JR699

Calculation Name: 2KQB-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KQB

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IW19

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	55
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-239041.633869
FMO2-HF: Nuclear repulsion	217511.173527
FMO2-HF: Total energy	-21530.460342
FMO2-MP2: Total energy	-21591.157684

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:363:GLY)

Summations of interaction energy for fragment #1(A:363:GLY)

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.
-42.929	-40.18	0.221	-1.533	-1.436	-0.014

Interaction energy analysis for fragmet #1(A:363:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.922

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	365	LEU	0	0.006	0.000	3.616	-4.613	-3.802	0.025	-0.415	-0.421	-0.002
4	A	366	GLY	0	0.060	0.046	5.187	-2.618	-2.574	-0.001	-0.005	-0.037	0.000
5	A	367	SER	0	-0.062	-0.054	2.879	-21.188	-19.315	0.198	-1.109	-0.962	-0.012
6	A	368	GLY	0	0.014	0.021	5.227	1.889	1.910	-0.001	-0.004	-0.016	0.000
7	A	369	SER	0	-0.042	-0.050	8.021	1.815	1.815	0.000	0.000	0.000	0.000
8	A	370	GLU	-1	-0.872	-0.914	9.589	-29.480	-29.480	0.000	0.000	0.000	0.000
9	A	371	GLY	0	0.016	-0.010	13.147	1.246	1.246	0.000	0.000	0.000	0.000
10	A	372	ASN	0	-0.052	-0.029	15.950	1.627	1.627	0.000	0.000	0.000	0.000
11	A	373	LYS	1	0.966	0.978	18.308	14.362	14.362	0.000	0.000	0.000	0.000
12	A	374	VAL	0	0.007	0.010	13.970	-0.109	-0.109	0.000	0.000	0.000	0.000
13	A	375	LYS	1	1.006	1.009	17.266	14.655	14.655	0.000	0.000	0.000	0.000
14	A	376	ARG	1	0.811	0.924	13.967	17.029	17.029	0.000	0.000	0.000	0.000
15	A	377	THR	0	0.033	0.026	12.011	1.650	1.650	0.000	0.000	0.000	0.000
16	A	378	SER	0	0.025	0.026	14.870	0.341	0.341	0.000	0.000	0.000	0.000
17	A	379	CYS	0	-0.055	-0.032	16.272	-1.192	-1.192	0.000	0.000	0.000	0.000
18	A	380	MET	0	-0.003	-0.015	14.970	0.384	0.384	0.000	0.000	0.000	0.000
19	A	381	TYR	0	0.019	0.013	18.013	0.181	0.181	0.000	0.000	0.000	0.000
20	A	382	GLY	0	0.029	0.028	20.757	0.751	0.751	0.000	0.000	0.000	0.000
21	A	383	ALA	0	0.027	0.008	22.570	-0.240	-0.240	0.000	0.000	0.000	0.000
22	A	384	ASN	0	-0.025	-0.008	24.595	0.220	0.220	0.000	0.000	0.000	0.000
23	A	385	CYS	0	-0.057	-0.018	20.033	-0.598	-0.598	0.000	0.000	0.000	0.000
24	A	386	TYR	0	0.067	0.036	19.410	0.201	0.201	0.000	0.000	0.000	0.000
25	A	387	ARG	1	0.896	0.955	13.758	20.739	20.739	0.000	0.000	0.000	0.000
26	A	388	LYS	1	0.993	0.986	20.291	12.629	12.629	0.000	0.000	0.000	0.000
27	A	389	ASN	0	0.011	0.008	16.499	1.017	1.017	0.000	0.000	0.000	0.000
28	A	390	PRO	0	0.047	0.016	17.900	-0.291	-0.291	0.000	0.000	0.000	0.000
29	A	391	VAL	0	0.071	0.032	11.964	0.193	0.193	0.000	0.000	0.000	0.000
30	A	392	HIS	0	-0.056	-0.021	13.720	-2.141	-2.141	0.000	0.000	0.000	0.000
31	A	393	PHE	0	0.061	0.014	14.618	-0.645	-0.645	0.000	0.000	0.000	0.000
32	A	394	GLN	0	-0.036	-0.011	13.513	0.136	0.136	0.000	0.000	0.000	0.000
33	A	395	HIS	0	-0.070	-0.028	9.184	-3.185	-3.185	0.000	0.000	0.000	0.000
34	A	396	PHE	0	-0.024	-0.021	10.924	-0.530	-0.530	0.000	0.000	0.000	0.000
35	A	397	SER	0	-0.012	-0.015	14.701	0.966	0.966	0.000	0.000	0.000	0.000
36	A	398	HIS	0	0.032	0.000	17.641	-0.405	-0.405	0.000	0.000	0.000	0.000
37	A	399	PRO	0	0.024	0.022	21.430	0.125	0.125	0.000	0.000	0.000	0.000
38	A	400	GLY	0	0.048	0.020	24.981	0.240	0.240	0.000	0.000	0.000	0.000
39	A	401	ASP	-1	-0.923	-0.956	22.002	-14.253	-14.253	0.000	0.000	0.000	0.000
40	A	402	SER	0	-0.019	-0.026	23.996	0.256	0.256	0.000	0.000	0.000	0.000
41	A	403	ASP	-1	-0.883	-0.923	19.183	-15.496	-15.496	0.000	0.000	0.000	0.000
42	A	404	TYR	0	-0.028	-0.006	20.011	-1.031	-1.031	0.000	0.000	0.000	0.000
43	A	405	GLY	0	0.029	0.007	20.339	0.552	0.552	0.000	0.000	0.000	0.000
44	A	406	GLY	0	-0.046	-0.030	20.877	-0.176	-0.176	0.000	0.000	0.000	0.000
45	A	407	VAL	0	-0.019	-0.020	21.732	0.090	0.090	0.000	0.000	0.000	0.000
46	A	408	GLN	0	0.015	0.014	20.467	0.780	0.780	0.000	0.000	0.000	0.000
47	A	409	ILE	0	-0.016	-0.006	25.385	0.081	0.081	0.000	0.000	0.000	0.000
48	A	410	VAL	0	-0.047	-0.028	26.459	0.065	0.065	0.000	0.000	0.000	0.000
49	A	411	GLY	0	0.052	0.026	29.671	0.055	0.055	0.000	0.000	0.000	0.000
50	A	412	GLN	0	-0.084	-0.046	32.998	0.047	0.047	0.000	0.000	0.000	0.000
51	A	413	ASP	-1	-0.953	-0.967	34.757	-8.100	-8.100	0.000	0.000	0.000	0.000
52	A	414	GLU	-1	-0.983	-0.979	36.456	-7.976	-7.976	0.000	0.000	0.000	0.000
53	A	415	THR	0	-0.093	-0.055	38.211	0.245	0.245	0.000	0.000	0.000	0.000
54	A	416	ASP	-1	-0.924	-0.966	36.212	-8.909	-8.909	0.000	0.000	0.000	0.000
55	A	417	ASP	-2	-1.945	-1.958	39.647	-14.320	-14.320	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:363:GLY)