FMO DATABASE

FMODB ID: RL198

Calculation Name: 1KJ6-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KJ6

Chain ID: A

ChEMBL ID:

UniProt ID: P81534

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	42
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-205375.079663
FMO2-HF: Nuclear repulsion	186090.781524
FMO2-HF: Total energy	-19284.298139
FMO2-MP2: Total energy	-19335.821259

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:GLY)

Summations of interaction energy for fragment #1(A:1: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.
135.845	136.452	-0.001	-0.231	-0.374	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.930

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].
3	A	3	ILE	0	0.004	0.005	3.830	-0.984	-0.377	-0.001	-0.231	-0.374
4	A	4	ASN	0	0.065	0.023	6.393	5.417	5.417	0.000	0.000	0.000
5	A	5	THR	0	0.002	0.008	9.449	2.772	2.772	0.000	0.000	0.000
6	A	6	LEU	0	0.019	0.014	11.407	-0.264	-0.264	0.000	0.000	0.000
7	A	7	GLN	0	0.037	-0.001	14.358	0.968	0.968	0.000	0.000	0.000
8	A	8	LYS	1	0.913	0.962	12.807	23.722	23.722	0.000	0.000	0.000
9	A	9	TYR	0	0.069	0.020	13.390	0.969	0.969	0.000	0.000	0.000
10	A	10	TYR	0	0.031	0.022	16.286	0.289	0.289	0.000	0.000	0.000
11	A	11	CYS	0	-0.060	-0.029	19.718	1.136	1.136	0.000	0.000	0.000
12	A	12	ARG	1	0.942	0.969	21.862	13.496	13.496	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.022	19.062	0.336	0.336	0.000	0.000	0.000
14	A	14	ARG	1	0.962	0.981	21.756	13.950	13.950	0.000	0.000	0.000
15	A	15	GLY	0	0.031	0.016	24.542	-0.097	-0.097	0.000	0.000	0.000
16	A	16	GLY	0	-0.028	-0.015	25.811	0.202	0.202	0.000	0.000	0.000
17	A	17	ARG	1	0.828	0.914	29.233	9.728	9.728	0.000	0.000	0.000
18	A	18	CYS	0	0.002	-0.007	23.146	-0.626	-0.626	0.000	0.000	0.000
19	A	19	ALA	0	0.007	0.004	30.252	0.362	0.362	0.000	0.000	0.000
20	A	20	VAL	0	0.032	0.001	31.318	-0.317	-0.317	0.000	0.000	0.000
21	A	21	LEU	0	0.082	0.045	32.465	-0.110	-0.110	0.000	0.000	0.000
22	A	22	SER	0	0.028	0.027	31.016	-0.429	-0.429	0.000	0.000	0.000
23	A	23	CYS	0	-0.048	-0.044	25.697	-0.442	-0.442	0.000	0.000	0.000
24	A	24	LEU	0	0.041	0.021	31.109	0.180	0.180	0.000	0.000	0.000
25	A	25	PRO	0	0.073	0.024	32.629	-0.269	-0.269	0.000	0.000	0.000
26	A	26	LYS	1	0.953	0.994	33.459	8.584	8.584	0.000	0.000	0.000
27	A	27	GLU	-1	-0.821	-0.919	30.541	-9.651	-9.651	0.000	0.000	0.000
28	A	28	GLU	-1	-0.872	-0.917	23.998	-12.806	-12.806	0.000	0.000	0.000
29	A	29	GLN	0	0.003	-0.014	22.388	0.425	0.425	0.000	0.000	0.000
30	A	30	ILE	0	0.039	0.026	21.543	-0.403	-0.403	0.000	0.000	0.000
31	A	31	GLY	0	-0.004	-0.010	20.139	-1.018	-1.018	0.000	0.000	0.000
32	A	32	LYS	1	0.957	0.984	20.207	15.461	15.461	0.000	0.000	0.000
33	A	34	SER	0	0.001	-0.004	25.567	0.595	0.595	0.000	0.000	0.000
34	A	35	THR	0	0.004	0.024	24.558	-0.577	-0.577	0.000	0.000	0.000
35	A	36	ARG	1	1.032	1.001	24.734	10.467	10.467	0.000	0.000	0.000
36	A	37	GLY	0	0.004	0.010	27.317	0.352	0.352	0.000	0.000	0.000
37	A	38	ARG	1	0.930	0.973	28.806	10.381	10.381	0.000	0.000	0.000
38	A	39	LYS	1	0.845	0.923	26.034	10.766	10.766	0.000	0.000	0.000
39	A	42	ARG	1	0.935	0.961	25.068	12.841	12.841	0.000	0.000	0.000
40	A	43	ARG	1	0.941	0.975	28.415	8.938	8.938	0.000	0.000	0.000
41	A	44	LYS	1	0.955	0.973	27.853	10.803	10.803	0.000	0.000	0.000
42	A	45	LYS	0	0.035	0.044	29.235	0.698	0.698	0.000	0.000	0.000

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