FMO DATABASE

FMODB ID: 7NV9K

Calculation Name: 5WE3-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5WE3

Chain ID: A

ChEMBL ID:

UniProt ID: P84510

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	31
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-148035.688267
FMO2-HF: Nuclear repulsion	132456.995283
FMO2-HF: Total energy	-15578.692983
FMO2-MP2: Total energy	-15619.172145

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:ASP)

Summations of interaction energy for fragment #1(A:1: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.
-8.043	-4.07	0.056	-1.969	-2.061	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.029

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	LEU	0	0.032	0.016	3.756	3.120	5.438	-0.006	-1.067	-1.246	-0.002
15	A	15	LYS	1	0.970	0.981	3.183	-9.243	-7.588	0.062	-0.902	-0.815	0.007
4	A	4	GLY	0	0.055	0.031	6.050	-2.478	-2.478	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.009	-0.009	7.461	-0.125	-0.125	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.020	-0.014	11.092	0.320	0.320	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.014	0.023	5.337	0.678	0.678	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.937	0.954	11.403	-2.057	-2.057	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.001	0.000	12.347	0.617	0.617	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.016	-0.006	13.566	-0.306	-0.306	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.020	-0.006	15.023	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.006	0.007	17.506	-0.192	-0.192	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.043	-0.022	10.951	-0.198	-0.198	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.815	-0.888	11.602	0.747	0.747	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.062	-0.008	6.842	0.657	0.657	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.891	0.955	7.594	1.018	1.018	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.008	-0.008	11.059	-0.489	-0.489	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.006	0.000	10.701	0.286	0.286	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.024	0.013	7.736	0.450	0.450	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.013	-0.006	11.345	-0.176	-0.176	0.000	0.000	0.000	0.000
22	A	24	SER	0	0.005	-0.016	15.423	-0.184	-0.184	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.981	0.979	18.487	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.950	0.983	21.602	-0.186	-0.186	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.806	-0.894	18.783	0.418	0.418	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.853	0.931	18.824	-0.472	-0.472	0.000	0.000	0.000	0.000
27	A	29	TRP	0	0.051	0.024	14.200	0.239	0.239	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.930	0.974	13.152	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	32	TYR	0	0.067	0.030	13.145	-0.245	-0.245	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.095	-0.050	14.696	0.198	0.198	0.000	0.000	0.000	0.000
31	A	34	ILE	-1	-0.940	-0.951	17.156	-0.296	-0.296	0.000	0.000	0.000	0.000

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