FMO DATABASE

FMODB ID: QM8KY

Calculation Name: 2QW7-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QW7

Chain ID: A

ChEMBL ID:

UniProt ID: P72759

Base Structure: X-ray

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	96
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-614023.335682
FMO2-HF: Nuclear repulsion	578581.419833
FMO2-HF: Total energy	-35441.915849
FMO2-MP2: Total energy	-35546.084667

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.
25.618	34.291	3.601	-4.749	-7.525	-0.041

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 : 0.842 / 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	3	LEU	0	0.071	0.047	3.569	-2.274	-0.477	0.007	-0.769	-1.035	-0.001
56	A	56	LEU	0	-0.003	0.002	2.591	-6.317	-5.047	0.540	-0.417	-1.394	-0.003
57	A	57	VAL	0	0.006	0.005	3.437	2.817	3.619	0.060	-0.261	-0.601	-0.001
58	A	58	ALA	0	-0.017	-0.006	2.452	-23.073	-19.482	2.928	-3.030	-3.488	-0.034
59	A	59	ARG	1	0.936	0.959	3.514	54.584	55.083	0.019	-0.124	-0.394	-0.001
62	A	62	ALA	0	0.010	0.004	5.681	1.172	1.240	-0.001	-0.007	-0.060	0.000
79	A	79	VAL	0	-0.019	-0.019	3.342	0.976	1.622	0.048	-0.141	-0.553	-0.001
4	A	4	ALA	0	-0.010	-0.004	5.772	1.392	1.392	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.936	0.991	8.282	18.614	18.614	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.008	0.005	11.654	0.017	0.017	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.012	0.000	13.676	1.042	1.042	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.023	0.009	16.333	1.170	1.170	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.053	-0.022	16.619	-0.914	-0.914	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.024	0.020	17.776	0.368	0.368	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.002	-0.002	19.720	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.014	0.001	22.568	0.332	0.332	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.002	-0.005	24.145	-0.205	-0.205	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.020	0.014	27.188	0.238	0.238	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.882	0.948	21.745	12.732	12.732	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.040	0.022	22.602	0.189	0.189	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.096	0.034	23.936	-0.419	-0.419	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.018	0.017	21.204	0.229	0.229	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.018	0.017	17.144	-0.675	-0.675	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.043	-0.026	20.725	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.000	-0.012	21.422	-0.315	-0.315	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.032	-0.008	15.628	-0.402	-0.402	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.926	0.990	16.023	17.135	17.135	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.007	-0.002	15.056	-1.027	-1.027	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.013	-0.014	12.371	1.116	1.116	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.010	0.013	13.107	-1.166	-1.166	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.014	-0.015	8.888	0.098	0.098	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.034	0.008	11.224	-0.602	-0.602	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.019	-0.032	7.071	-2.888	-2.888	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	0.004	8.914	2.836	2.836	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.810	-0.895	9.286	-25.609	-25.609	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.037	-0.041	9.745	-0.333	-0.333	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.909	0.951	11.751	18.966	18.966	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.028	0.008	12.339	1.289	1.289	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.043	-0.017	13.375	1.565	1.565	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.019	-0.002	13.811	-1.778	-1.778	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.007	-0.010	10.724	0.865	0.865	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.904	-0.949	14.536	-16.339	-16.339	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.817	0.896	9.581	25.976	25.976	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.028	0.020	11.601	-1.249	-1.249	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.838	-0.917	8.160	-27.556	-27.556	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.010	0.000	11.312	0.899	0.899	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.021	0.009	9.170	-0.086	-0.086	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.025	0.010	11.104	1.832	1.832	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.836	-0.942	10.532	-22.674	-22.674	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.007	-0.020	11.304	1.555	1.555	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.037	-0.012	9.249	0.532	0.532	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.027	0.000	12.502	0.922	0.922	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.014	-0.001	11.859	0.469	0.469	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.006	-0.011	13.999	0.875	0.875	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.021	-0.028	15.618	-0.956	-0.956	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.041	-0.033	16.147	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.793	-0.888	13.001	-19.354	-19.354	0.000	0.000	0.000	0.000
54	A	54	TRP	0	0.022	0.017	9.759	-1.368	-1.368	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.002	-0.014	7.747	0.409	0.409	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.044	0.033	6.066	-1.261	-1.261	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.010	-0.022	9.342	-0.294	-0.294	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.019	0.002	7.798	0.396	0.396	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.917	0.968	9.385	21.948	21.948	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.873	0.926	9.216	22.246	22.246	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.826	-0.900	9.147	-25.816	-25.816	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.940	0.954	12.635	14.497	14.497	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.009	0.004	16.415	0.686	0.686	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.003	0.002	13.098	1.460	1.460	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.001	0.010	15.834	-0.464	-0.464	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.861	-0.927	16.890	-14.051	-14.051	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.840	0.918	16.262	16.034	16.034	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.007	-0.002	16.887	-0.729	-0.729	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.023	-0.015	12.320	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.841	-0.906	11.064	-21.576	-21.576	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.015	-0.033	7.936	-3.067	-3.067	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.039	-0.005	6.918	3.437	3.437	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.001	0.000	5.760	-5.622	-5.622	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.019	0.007	6.381	0.730	0.730	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.004	0.011	7.380	-1.975	-1.975	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.033	-0.018	6.031	-0.952	-0.952	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.836	-0.924	9.735	-18.200	-18.200	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.007	-0.007	11.927	1.874	1.874	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.046	-0.009	9.094	-2.258	-2.258	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.006	0.010	11.630	2.573	2.573	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.006	0.001	13.173	-1.540	-1.540	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.027	0.004	15.517	0.908	0.908	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.025	-0.013	18.735	0.548	0.548	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.035	0.035	19.309	0.794	0.794	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.035	-0.035	16.434	-0.764	-0.764	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.068	-0.016	12.475	0.587	0.587	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.007	-0.012	12.011	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.065	0.015	14.550	-1.256	-1.256	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.848	0.947	14.174	18.714	18.714	0.000	0.000	0.000	0.000
96	A	96	ARG	0	-0.027	-0.001	16.392	2.490	2.490	0.000	0.000	0.000	0.000

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