FMO DATABASE

FMODB ID: N62LQ

Calculation Name: 4V4X-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4V4X

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLP6

Base Structure: X-ray

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	67
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-417137.829088
FMO2-HF: Nuclear repulsion	389002.12112
FMO2-HF: Total energy	-28135.707968
FMO2-MP2: Total energy	-28218.404657

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:MET)

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

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.
184.411	189.796	7.406	-4.489	-8.303	-0.043

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.894

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	LYS	1	1.016	1.016	2.166	36.957	38.398	2.898	-1.411	-2.928	-0.004
4	A	4	GLN	0	0.026	-0.002	2.351	-14.776	-11.813	4.506	-2.886	-4.584	-0.038
5	A	5	LEU	0	-0.056	-0.011	4.214	5.595	5.828	0.000	-0.045	-0.188	0.000
7	A	7	GLU	-1	-0.847	-0.947	4.778	-40.992	-40.879	-0.001	-0.003	-0.109	0.000
51	A	51	GLN	0	-0.036	-0.032	4.165	1.845	2.058	-0.001	-0.021	-0.191	0.000
54	A	54	ARG	1	0.926	0.981	3.696	53.246	53.668	0.004	-0.123	-0.303	-0.001
6	A	6	GLU	-1	-0.849	-0.938	6.430	-32.275	-32.275	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.043	-0.018	8.144	2.892	2.892	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.925	0.973	9.989	28.801	28.801	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.916	0.970	11.788	22.876	22.876	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.008	0.006	12.130	1.424	1.424	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.019	0.004	14.928	-0.241	-0.241	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.027	0.033	17.993	-0.525	-0.525	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.075	0.037	19.421	-0.720	-0.720	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.840	-0.942	16.850	-16.664	-16.664	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.019	0.013	13.190	-0.838	-0.838	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.874	-0.946	15.972	-14.816	-14.816	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.951	0.981	18.213	15.385	15.385	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.017	0.026	11.202	-0.569	-0.569	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.025	-0.039	12.904	-1.026	-1.026	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.877	0.955	14.316	14.987	14.987	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.806	-0.918	16.043	-15.705	-15.705	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.857	0.921	8.181	29.684	29.684	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.882	0.947	13.466	18.749	18.749	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.948	0.986	15.493	14.789	14.789	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.704	-0.843	10.652	-26.534	-26.534	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.066	-0.054	10.869	-0.157	-0.157	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.086	-0.033	14.797	0.707	0.707	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.910	-0.959	17.323	-15.273	-15.273	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.003	-0.008	12.614	0.104	0.104	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.863	0.936	17.118	15.222	15.222	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.037	0.028	19.962	0.503	0.503	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.005	-0.003	18.250	-0.257	-0.257	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.033	-0.008	20.677	-0.181	-0.181	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.003	-0.003	21.787	0.501	0.501	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.031	0.032	20.792	0.184	0.184	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.033	0.021	18.981	0.090	0.090	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.041	-0.027	18.780	0.115	0.115	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.062	0.021	17.187	-1.232	-1.232	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.017	0.000	13.732	-1.423	-1.423	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.036	0.017	12.858	-1.185	-1.185	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.001	0.005	13.018	-1.647	-1.647	0.000	0.000	0.000	0.000
43	A	43	HIS	1	0.942	0.970	8.003	24.612	24.612	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.909	0.962	8.790	24.069	24.069	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.058	0.028	10.616	-0.350	-0.350	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.950	0.977	9.324	25.471	25.471	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.910	-0.978	5.511	-43.345	-43.345	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.002	0.009	6.831	-3.800	-3.800	0.000	0.000	0.000	0.000
49	A	49	LYS	1	1.043	1.023	8.323	19.633	19.633	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.934	0.964	6.236	32.260	32.260	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.025	0.016	6.708	1.340	1.340	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.022	0.007	9.893	1.323	1.323	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.037	0.023	8.447	1.646	1.646	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.004	-0.003	11.405	1.913	1.913	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.011	-0.014	11.751	1.358	1.358	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.019	0.010	11.041	0.723	0.723	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.006	0.007	14.017	1.086	1.086	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.041	-0.018	16.516	1.960	1.960	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.907	-0.961	15.126	-20.728	-20.728	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.877	0.920	16.246	19.148	19.148	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.942	0.956	19.198	14.698	14.698	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.860	0.949	20.597	14.470	14.470	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.043	0.008	21.769	0.260	0.260	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.093	-0.042	23.690	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	ALA	-1	-0.921	-0.930	25.759	-10.964	-10.964	0.000	0.000	0.000	0.000

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