FMO DATABASE

FMODB ID: LQ959

Calculation Name: 1MWZ-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MWZ

Chain ID: A

ChEMBL ID:

UniProt ID: P37617

Base Structure: SolutionNMR

Registration Date: 2025-10-03

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	73
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-433225.45368
FMO2-HF: Nuclear repulsion	404974.497878
FMO2-HF: Total energy	-28250.955802
FMO2-MP2: Total energy	-28332.053343

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:SER)

Summations of interaction energy for fragment #1(A:2: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.
-89.679	-85.359	1.76	-2.759	-3.322	-0.025

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.907

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	4	THR	0	-0.013	-0.013	3.719	8.114	9.311	-0.005	-0.524	-0.669	-0.001
4	A	5	ARG	1	0.943	0.997	3.508	31.932	32.457	0.004	-0.107	-0.421	0.000
5	A	6	TYR	0	0.032	0.000	4.864	4.025	4.013	-0.001	-0.005	0.018	0.000
46	A	47	ASP	-1	-0.899	-0.944	2.492	-71.843	-69.233	1.762	-2.123	-2.250	-0.024
6	A	7	SER	0	-0.012	-0.045	8.612	-0.904	-0.904	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.028	-0.001	11.501	0.132	0.132	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.900	0.972	15.263	14.450	14.450	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.001	-0.032	17.891	0.453	0.453	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.037	0.020	20.316	0.303	0.303	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.020	0.001	23.800	0.456	0.456	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.067	-0.004	17.286	0.041	0.041	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.747	-0.852	22.762	-11.650	-11.650	0.000	0.000	0.000	0.000
14	A	15	CYS	0	-0.052	-0.041	24.912	0.146	0.146	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.036	0.009	22.005	-0.435	-0.435	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.027	-0.013	22.388	-0.372	-0.372	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.031	-0.009	23.819	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.036	0.026	18.779	-0.339	-0.339	0.000	0.000	0.000	0.000
19	A	20	ARG	1	1.002	0.997	19.079	12.774	12.774	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.950	0.972	20.514	11.374	11.374	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.023	0.016	16.959	-0.154	-0.154	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.891	-0.960	15.321	-18.059	-18.059	0.000	0.000	0.000	0.000
23	A	24	ASN	0	-0.085	-0.053	16.457	-0.478	-0.478	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.007	0.001	19.055	-0.105	-0.105	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.004	0.001	13.916	0.024	0.024	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.974	0.977	14.204	18.524	18.524	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.075	-0.032	15.630	0.158	0.158	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.057	-0.009	15.987	0.604	0.604	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.038	0.000	15.800	0.667	0.667	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.009	0.002	12.909	-0.641	-0.641	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.044	-0.011	9.926	-2.314	-2.314	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.049	-0.032	7.108	4.260	4.260	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.020	-0.011	6.299	3.471	3.471	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.011	0.003	8.332	0.163	0.163	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.002	-0.007	8.356	0.104	0.104	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.011	0.001	11.200	0.114	0.114	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.008	0.007	14.380	0.961	0.961	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.040	0.004	16.212	0.456	0.456	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.011	-0.008	19.931	-0.138	-0.138	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.081	-0.044	17.379	0.420	0.420	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.917	-0.956	18.374	-13.966	-13.966	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.949	0.996	11.391	21.962	21.962	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.023	-0.002	12.299	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.011	0.000	7.457	-0.112	-0.112	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.019	-0.013	8.656	1.611	1.611	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.001	-0.022	5.608	3.966	3.966	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.870	-0.905	6.212	-47.905	-47.905	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.038	-0.034	8.734	3.372	3.372	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.909	-0.942	12.003	-19.525	-19.525	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.013	0.006	11.059	1.048	1.048	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.828	0.923	11.909	22.145	22.145	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.047	0.010	14.659	0.605	0.605	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.005	0.004	17.182	0.817	0.817	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.017	0.006	13.545	0.622	0.622	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.886	-0.926	16.894	-13.207	-13.207	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.002	-0.022	19.126	0.876	0.876	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.049	-0.019	19.275	0.663	0.663	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.005	-0.015	17.846	0.526	0.526	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.001	0.012	21.463	0.628	0.628	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.884	0.936	24.295	11.972	11.972	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.060	-0.020	23.363	0.378	0.378	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.021	0.001	25.371	0.280	0.280	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.046	-0.029	22.479	0.023	0.023	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.008	0.004	24.279	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.011	0.003	17.238	-0.233	-0.233	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.944	0.968	19.520	13.200	13.200	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.832	-0.921	15.006	-20.045	-20.045	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.891	-0.941	14.239	-16.140	-16.140	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.029	0.025	12.825	-0.808	-0.808	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.029	-0.022	9.850	-0.979	-0.979	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.070	-0.041	6.545	-1.450	-1.450	0.000	0.000	0.000	0.000
73	A	74	GLU	-2	-1.884	-1.921	8.481	-46.456	-46.456	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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