FMO DATABASE

FMODB ID: 7KNZK

Calculation Name: 2K9O-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2K9O

Chain ID: A

ChEMBL ID:

UniProt ID: P0DJ31

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	32
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-136691.947227
FMO2-HF: Nuclear repulsion	120853.958636
FMO2-HF: Total energy	-15837.988591
FMO2-MP2: Total energy	-15875.869045

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:ALA)

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

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.
142.193	144.09	-0.013	-0.932	-0.952	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.877 / 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

Sort

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	ALA	0	0.057	0.039	3.857	-0.173	1.506	-0.016	-0.890	-0.773	-0.002
29	A	30	LYS	1	0.874	0.934	3.581	40.288	40.506	0.003	-0.042	-0.179	0.000
4	A	4	ILE	0	0.038	0.041	6.424	2.514	2.514	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.030	-0.003	7.472	-4.814	-4.814	0.000	0.000	0.000	0.000
6	A	6	CYS	0	0.012	-0.005	9.032	-0.711	-0.711	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.023	-0.010	10.972	1.237	1.237	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.030	0.014	13.285	1.049	1.049	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.050	0.008	15.087	1.267	1.267	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.042	0.053	17.056	0.218	0.218	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.860	-0.939	14.963	-18.714	-18.714	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.048	-0.045	6.508	0.100	0.100	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.107	0.053	13.953	-0.237	-0.237	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.035	0.007	16.523	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.770	0.890	12.672	21.858	21.858	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.013	-0.020	8.915	1.210	1.210	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.918	0.957	13.678	16.849	16.849	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.036	0.028	17.029	0.170	0.170	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.034	0.017	20.329	-0.193	-0.193	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.001	0.014	19.161	0.288	0.288	0.000	0.000	0.000	0.000
21	A	36	CYS	-1	-0.982	-0.972	15.597	-16.991	-16.991	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.930	0.962	17.981	15.353	15.353	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.069	0.040	17.717	0.265	0.265	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.011	-0.012	13.828	-1.011	-1.011	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.939	0.984	11.075	23.535	23.535	0.000	0.000	0.000	0.000
26	A	27	MET	0	-0.007	0.006	7.764	2.249	2.249	0.000	0.000	0.000	0.000
27	A	28	ASN	0	0.124	0.051	8.197	3.729	3.729	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.962	0.989	7.186	19.202	19.202	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.963	0.991	7.103	35.193	35.193	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.027	-0.022	11.677	-2.033	-2.033	0.000	0.000	0.000	0.000
32	A	35	TYR	0	0.064	0.019	15.134	0.579	0.579	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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