FMO DATABASE

FMODB ID: 8Q7ZY

Calculation Name: 2MW4-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2MW4

Chain ID: A

ChEMBL ID:

UniProt ID: F6SSG7

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	47
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-202304.003171
FMO2-HF: Nuclear repulsion	182833.165601
FMO2-HF: Total energy	-19470.83757
FMO2-MP2: Total energy	-19526.955993

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:103:SER)

Summations of interaction energy for fragment #1(A:103:SER)

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.
-10.178	-7.345	-0.035	-1.193	-1.605	-0.01

Interaction energy analysis for fragmet #1(A:103:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.752 / q_NPA : 0.839

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	105	GLY	0	0.085	0.062	3.743	7.416	10.249	-0.035	-1.193	-1.605	-0.010
4	A	106	ASP	-1	-0.915	-0.952	5.879	-34.561	-34.561	0.000	0.000	0.000	0.000
5	A	107	VAL	0	-0.051	-0.019	5.821	3.278	3.278	0.000	0.000	0.000	0.000
6	A	108	VAL	0	0.007	-0.002	8.847	2.141	2.141	0.000	0.000	0.000	0.000
7	A	109	TYR	0	-0.014	0.001	8.161	1.510	1.510	0.000	0.000	0.000	0.000
8	A	110	THR	0	-0.008	-0.010	13.577	0.469	0.469	0.000	0.000	0.000	0.000
9	A	111	LEU	0	0.036	0.026	17.205	0.480	0.480	0.000	0.000	0.000	0.000
10	A	112	ASN	0	0.019	-0.002	18.922	0.594	0.594	0.000	0.000	0.000	0.000
11	A	113	ILE	0	-0.016	0.004	20.955	0.617	0.617	0.000	0.000	0.000	0.000
12	A	114	ARG	1	0.982	0.993	24.384	11.180	11.180	0.000	0.000	0.000	0.000
13	A	115	GLY	0	0.051	0.019	28.051	0.226	0.226	0.000	0.000	0.000	0.000
14	A	116	LYS	1	0.979	0.998	29.180	9.603	9.603	0.000	0.000	0.000	0.000
15	A	117	ARG	1	0.913	0.932	29.333	9.236	9.236	0.000	0.000	0.000	0.000
16	A	118	LYS	1	0.874	0.945	26.270	11.108	11.108	0.000	0.000	0.000	0.000
17	A	119	PHE	0	0.058	0.014	23.172	-0.272	-0.272	0.000	0.000	0.000	0.000
18	A	120	GLU	-1	-0.789	-0.901	24.684	-10.734	-10.734	0.000	0.000	0.000	0.000
19	A	121	LYS	1	0.959	0.988	25.335	10.605	10.605	0.000	0.000	0.000	0.000
20	A	122	VAL	0	0.030	0.005	19.652	-0.299	-0.299	0.000	0.000	0.000	0.000
21	A	123	LYS	1	0.799	0.899	20.244	12.317	12.317	0.000	0.000	0.000	0.000
22	A	124	GLU	-1	-0.909	-0.955	20.921	-12.811	-12.811	0.000	0.000	0.000	0.000
23	A	125	TYR	0	-0.014	-0.004	16.497	-0.473	-0.473	0.000	0.000	0.000	0.000
24	A	126	LYS	1	0.833	0.884	15.332	19.342	19.342	0.000	0.000	0.000	0.000
25	A	127	GLU	-1	-0.794	-0.876	16.090	-14.931	-14.931	0.000	0.000	0.000	0.000
26	A	128	ALA	0	-0.007	-0.006	17.612	-0.350	-0.350	0.000	0.000	0.000	0.000
27	A	129	LEU	0	-0.052	-0.027	12.977	-0.286	-0.286	0.000	0.000	0.000	0.000
28	A	130	ASP	-1	-0.757	-0.859	12.920	-22.956	-22.956	0.000	0.000	0.000	0.000
29	A	131	LEU	0	-0.024	-0.022	13.864	-0.211	-0.211	0.000	0.000	0.000	0.000
30	A	132	LEU	0	-0.104	-0.060	13.751	0.195	0.195	0.000	0.000	0.000	0.000
31	A	133	ASP	-1	-0.945	-0.962	8.296	-34.299	-34.299	0.000	0.000	0.000	0.000
32	A	134	TYR	0	-0.015	0.014	10.812	-0.100	-0.100	0.000	0.000	0.000	0.000
33	A	135	VAL	0	-0.054	-0.024	13.491	0.894	0.894	0.000	0.000	0.000	0.000
34	A	136	GLN	0	0.044	0.014	15.516	-1.201	-1.201	0.000	0.000	0.000	0.000
35	A	137	PRO	0	0.060	0.019	14.862	0.562	0.562	0.000	0.000	0.000	0.000
36	A	138	ASP	-1	-0.832	-0.911	16.840	-13.977	-13.977	0.000	0.000	0.000	0.000
37	A	139	VAL	0	0.035	0.015	19.283	0.692	0.692	0.000	0.000	0.000	0.000
38	A	140	LYS	1	0.926	0.984	14.300	19.055	19.055	0.000	0.000	0.000	0.000
39	A	141	LYS	1	0.860	0.915	19.460	15.016	15.016	0.000	0.000	0.000	0.000
40	A	142	ALA	0	0.027	0.013	22.018	0.489	0.489	0.000	0.000	0.000	0.000
41	A	143	CYS	0	-0.070	-0.040	21.810	0.354	0.354	0.000	0.000	0.000	0.000
42	A	144	CYS	0	-0.006	-0.015	21.593	0.230	0.230	0.000	0.000	0.000	0.000
43	A	145	GLN	0	-0.019	0.009	24.278	0.181	0.181	0.000	0.000	0.000	0.000
44	A	146	ARG	1	0.881	0.950	26.867	11.125	11.125	0.000	0.000	0.000	0.000
45	A	147	ASN	0	-0.081	-0.060	25.164	0.275	0.275	0.000	0.000	0.000	0.000
46	A	148	GLN	0	-0.019	0.003	20.533	-0.339	-0.339	0.000	0.000	0.000	0.000
47	A	149	ILE	-1	-0.890	-0.929	25.660	-11.568	-11.568	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:103:SER)