FMO DATABASE

FMODB ID: 641QZ

Calculation Name: 4XK8-E-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: CLA | CHL | DGD | XAT | LUT | BCR | LMG | LHG | LMT | PQN | SF4 | HTG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XK8

Chain ID: E

ChEMBL ID:

UniProt ID: Q01667

Base Structure: X-ray

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	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-357858.760027
FMO2-HF: Nuclear repulsion	333245.556678
FMO2-HF: Total energy	-24613.203349
FMO2-MP2: Total energy	-24687.011776

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:2:GLY)

Summations of interaction energy for fragment #1(A:2: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.
1.086	2.14	0.204	-0.551	-0.707	-0.002

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.915

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	4	LYS	1	0.974	0.987	3.844	33.626	34.056	-0.002	-0.226	-0.202	0.000
27	A	28	VAL	0	-0.020	-0.003	3.673	-0.981	-0.827	0.002	-0.040	-0.116	0.000
37	A	38	VAL	0	-0.013	-0.001	4.750	-0.817	-0.795	-0.001	-0.005	-0.016	0.000
56	A	57	LEU	0	-0.041	-0.040	2.861	-3.342	-2.926	0.206	-0.273	-0.349	-0.002
59	A	60	ILE	0	-0.060	-0.029	4.790	1.316	1.348	-0.001	-0.007	-0.024	0.000
4	A	5	ARG	1	0.966	0.980	6.694	26.606	26.606	0.000	0.000	0.000	0.000
5	A	6	GLY	0	-0.033	-0.024	9.326	0.990	0.990	0.000	0.000	0.000	0.000
6	A	7	ALA	0	-0.003	0.020	7.927	1.615	1.615	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.975	0.995	9.925	19.118	19.118	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.017	0.001	7.414	-1.651	-1.651	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.915	0.959	10.654	21.081	21.081	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.035	-0.012	11.464	-1.781	-1.781	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.037	-0.029	10.844	1.961	1.961	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.810	0.890	13.436	20.494	20.494	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.978	0.966	15.782	14.431	14.431	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.866	-0.935	18.919	-15.318	-15.318	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.031	-0.010	16.630	0.558	0.558	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.004	-0.005	19.207	0.206	0.206	0.000	0.000	0.000	0.000
17	A	18	TRP	0	-0.041	-0.032	17.141	0.249	0.249	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.011	0.028	16.981	-0.409	-0.409	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.869	0.935	16.992	14.389	14.389	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.002	0.020	18.021	0.203	0.203	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.033	-0.034	14.630	-0.927	-0.927	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.012	0.004	13.819	1.464	1.464	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.031	-0.007	12.276	-0.832	-0.832	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.001	0.008	6.497	1.333	1.333	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.020	-0.014	9.727	0.724	0.724	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.017	-0.028	9.552	0.502	0.502	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.809	-0.878	6.915	-25.048	-25.048	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.071	-0.061	5.565	-5.549	-5.549	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.809	-0.879	9.222	-20.101	-20.101	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.032	-0.018	10.340	-1.157	-1.157	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.081	-0.050	11.347	0.828	0.828	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.061	-0.044	11.220	1.775	1.775	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.943	0.960	10.848	15.242	15.242	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.044	-0.021	10.289	-0.454	-0.454	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.037	0.024	6.337	0.678	0.678	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.037	0.031	7.482	3.013	3.013	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.007	0.007	9.615	-1.176	-1.176	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.945	0.982	11.935	17.338	17.338	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.021	0.004	14.098	-0.827	-0.827	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.008	-0.008	17.929	0.684	0.684	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.971	0.994	21.151	13.524	13.524	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.029	0.018	21.663	-0.715	-0.715	0.000	0.000	0.000	0.000
45	A	46	ASN	0	0.049	0.027	21.039	0.663	0.663	0.000	0.000	0.000	0.000
46	A	47	TYR	0	0.035	-0.010	23.977	0.292	0.292	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.012	0.010	24.925	0.395	0.395	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.033	-0.016	26.574	0.104	0.104	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.022	0.028	20.350	-0.173	-0.173	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.018	-0.003	20.456	-0.192	-0.192	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.076	-0.057	15.160	-0.639	-0.639	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.010	-0.017	14.299	1.780	1.780	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.030	0.032	11.899	-1.357	-1.357	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.005	0.004	9.500	2.438	2.438	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.054	0.029	8.561	-2.234	-2.234	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.868	-0.925	6.025	-28.737	-28.737	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.745	-0.839	8.897	-19.894	-19.894	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.043	0.013	7.712	-0.507	-0.507	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.882	-0.955	5.954	-45.096	-45.096	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.073	-0.040	8.576	1.313	1.313	0.000	0.000	0.000	0.000
63	A	64	GLU	-2	-1.879	-1.925	12.282	-39.933	-39.933	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)