FMO DATABASE

FMODB ID: 4QM7N

Calculation Name: 2KTX-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KTX

Chain ID: A

ChEMBL ID:

UniProt ID: P24662

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	35
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-154338.286385
FMO2-HF: Nuclear repulsion	137852.70585
FMO2-HF: Total energy	-16485.580534
FMO2-MP2: Total energy	-16526.536477

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.
81.678	79.823	9.639	-4.417	-3.367	-0.031

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 : 0.862 / q_NPA : 0.897

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	GLU	-1	-0.800	-0.876	3.847	-33.138	-32.774	-0.001	-0.170	-0.193	0.000
4	A	4	ILE	0	0.041	0.028	2.490	-3.533	-2.752	0.979	-0.715	-1.045	-0.007
5	A	5	ASN	0	-0.011	-0.025	5.083	5.008	5.042	-0.001	-0.004	-0.029	0.000
18	A	18	CYS	0	-0.066	-0.068	4.295	-5.261	-4.973	0.008	-0.073	-0.223	0.000
21	A	21	ALA	0	-0.053	-0.024	4.222	-0.574	-0.533	-0.001	-0.014	-0.025	0.000
23	A	23	MET	0	-0.119	-0.009	2.908	-9.296	-12.659	8.655	-3.441	-1.852	-0.024
6	A	6	VAL	0	0.013	-0.002	7.544	1.157	1.157	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.945	0.981	10.061	22.528	22.528	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.095	-0.027	10.927	0.049	0.049	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.060	0.024	13.707	1.178	1.178	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.032	0.011	15.282	1.137	1.137	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.016	0.003	13.274	-1.042	-1.042	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.031	0.006	12.929	-1.547	-1.547	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.021	0.009	13.852	-0.863	-0.863	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.005	0.002	7.446	1.429	1.429	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.009	-0.010	8.803	-2.736	-2.736	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.992	1.004	9.841	16.083	16.083	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.109	0.062	8.320	-0.809	-0.809	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.919	0.974	6.117	22.346	22.346	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.926	-0.967	8.921	-23.566	-23.566	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.014	0.019	5.696	-3.566	-3.566	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.871	0.926	6.074	27.928	27.928	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.042	0.019	9.523	0.239	0.239	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.010	0.010	8.705	-2.794	-2.794	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.948	0.959	9.651	21.510	21.510	0.000	0.000	0.000	0.000
28	A	29	MET	0	0.024	0.015	11.838	1.829	1.829	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.045	0.022	12.758	-0.318	-0.318	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.957	0.985	14.674	16.477	16.477	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.855	0.911	7.760	35.056	35.056	0.000	0.000	0.000	0.000
32	A	34	HIS	0	0.039	0.022	6.205	-6.072	-6.072	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.014	0.009	6.626	-1.469	-1.469	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.020	0.004	5.670	-1.749	-1.749	0.000	0.000	0.000	0.000
35	A	38	LYS	0	0.149	0.088	6.863	6.057	6.057	0.000	0.000	0.000	0.000

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