FMO DATABASE

FMODB ID: 5GYGZ

Calculation Name: 6KMX-A-Other547

Preferred Name:

Target Type:

Ligand 3-letter code: F6C | CLA | CL0 | BCR | LMG | LHG | LMT | PQN | SF4 | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6KMX

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1Z3

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	41
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-163004.988237
FMO2-HF: Nuclear repulsion	146067.355409
FMO2-HF: Total energy	-16937.632827
FMO2-MP2: Total energy	-16987.296706

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:3:ASP)

Summations of interaction energy for fragment #1(A:3:ASP)

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.
-22.459	-15.231	2.456	-4.306	-5.378	-0.034

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.050

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	5	THR	0	-0.025	-0.007	3.101	-5.717	-3.152	0.003	-1.160	-1.408	0.000
4	A	6	GLN	0	-0.014	-0.007	3.049	3.143	3.935	0.040	-0.188	-0.644	-0.001
5	A	7	LEU	0	0.022	0.015	2.750	-13.714	-11.945	0.143	-1.113	-0.799	-0.014
6	A	8	THR	0	-0.021	-0.012	2.339	-10.412	-8.334	2.271	-1.838	-2.511	-0.019
7	A	9	GLY	0	0.044	0.004	4.576	3.508	3.532	-0.001	-0.007	-0.016	0.000
8	A	10	ALA	0	-0.018	0.004	5.737	-0.115	-0.115	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.020	0.015	7.725	0.428	0.428	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.032	0.004	11.555	-0.592	-0.592	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.007	0.007	14.541	-0.107	-0.107	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.020	0.018	9.265	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	15	TRP	0	0.038	0.010	11.012	-0.741	-0.741	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.021	0.011	13.089	0.082	0.082	0.000	0.000	0.000	0.000
15	A	17	PRO	0	-0.001	-0.013	11.833	0.072	0.072	0.000	0.000	0.000	0.000
16	A	18	TRP	0	-0.005	0.004	10.101	0.346	0.346	0.000	0.000	0.000	0.000
17	A	19	ILE	0	0.038	0.018	12.792	0.102	0.102	0.000	0.000	0.000	0.000
18	A	20	MET	0	0.006	-0.007	16.614	0.222	0.222	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.006	0.008	14.803	0.230	0.230	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.017	0.001	15.509	0.223	0.223	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.002	-0.002	18.607	0.214	0.214	0.000	0.000	0.000	0.000
22	A	24	ILE	0	-0.002	-0.005	20.843	0.142	0.142	0.000	0.000	0.000	0.000
23	A	25	PHE	0	-0.012	-0.014	18.913	0.127	0.127	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.017	-0.011	16.696	0.044	0.044	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.048	0.000	20.947	0.041	0.041	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.011	-0.004	24.533	0.096	0.096	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.011	0.007	25.232	0.092	0.092	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.021	0.015	28.067	0.063	0.063	0.000	0.000	0.000	0.000
29	A	31	PRO	0	0.023	0.006	29.114	0.065	0.065	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.015	0.014	30.087	0.059	0.059	0.000	0.000	0.000	0.000
31	A	33	PHE	0	0.001	-0.013	29.547	0.045	0.045	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.016	0.017	34.140	0.043	0.043	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.015	-0.007	34.276	0.037	0.037	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.010	-0.012	34.575	0.036	0.036	0.000	0.000	0.000	0.000
35	A	37	PHE	0	0.001	0.006	38.132	0.028	0.028	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.017	-0.002	39.920	0.024	0.024	0.000	0.000	0.000	0.000
37	A	39	TRP	0	-0.073	-0.024	40.882	0.024	0.024	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.057	-0.040	40.997	0.023	0.023	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.922	-0.954	43.479	-0.351	-0.351	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.783	0.905	45.729	0.329	0.329	0.000	0.000	0.000	0.000
41	A	43	GLU	-2	-1.911	-1.947	48.007	-0.560	-0.560	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)