FMO DATABASE

FMODB ID: LQLY9

Calculation Name: 2QL2-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QL2

Chain ID: A

ChEMBL ID:

UniProt ID: Q60867

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	116
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-301103.107791
FMO2-HF: Nuclear repulsion	276436.857296
FMO2-HF: Total energy	-24666.250495
FMO2-MP2: Total energy	-24736.87952

3D Structure

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:543:ARG)

Summations of interaction energy for fragment #1(A:543:ARG)

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.
-2.948	-0.271	0.487	-1.262	-1.902	0.005

Interaction energy analysis for fragmet #1(A:543:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.253 / q_NPA : 0.111

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].
4	A	544	ARG	1	0.906	1.090	4.715	0.968	1.188	-0.001	-0.104	-0.115	0.000
5	A	545	MET	0	0.127	-0.115	3.611	-1.508	0.013	0.007	-0.812	-0.716	0.003
6	A	545	MET	0	-0.064	0.127	4.262	-0.369	-0.146	0.000	-0.081	-0.142	0.000
7	A	546	ALA	0	0.081	-0.108	2.978	-0.519	-0.249	0.047	0.154	-0.471	0.001
8	A	546	ALA	0	-0.061	0.119	2.664	-0.517	-0.241	0.435	-0.389	-0.322	0.001
9	A	547	ASN	0	0.037	-0.069	4.154	-0.310	-0.143	-0.001	-0.030	-0.136	0.000
10	A	547	ASN	0	-0.056	0.088	5.407	0.093	0.093	0.000	0.000	0.000	0.000
11	A	548	ASN	0	0.136	-0.029	6.428	0.100	0.100	0.000	0.000	0.000	0.000
12	A	548	ASN	0	-0.108	0.036	8.292	-0.170	-0.170	0.000	0.000	0.000	0.000
13	A	549	ALA	0	0.097	-0.093	7.550	-0.162	-0.162	0.000	0.000	0.000	0.000
14	A	549	ALA	0	-0.069	0.101	7.506	0.078	0.078	0.000	0.000	0.000	0.000
15	A	550	ARG	0	0.107	-0.081	8.274	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	550	ARG	1	0.853	1.042	4.926	0.036	0.036	0.000	0.000	0.000	0.000
17	A	551	GLU	0	0.125	-0.069	10.093	0.006	0.006	0.000	0.000	0.000	0.000
18	A	551	GLU	-1	-0.896	-0.760	11.712	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	552	ARG	0	0.092	-0.106	11.993	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	552	ARG	1	0.855	1.048	10.027	-0.478	-0.478	0.000	0.000	0.000	0.000
21	A	553	VAL	0	0.031	-0.100	13.047	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	553	VAL	0	-0.050	0.116	13.028	0.010	0.010	0.000	0.000	0.000	0.000
23	A	554	ARG	0	0.171	-0.050	14.317	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	554	ARG	1	0.758	0.978	14.632	0.009	0.009	0.000	0.000	0.000	0.000
25	A	555	VAL	0	0.085	-0.113	16.168	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	555	VAL	0	-0.095	0.109	16.641	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	556	ARG	0	0.106	-0.084	17.577	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	556	ARG	1	0.759	0.999	17.846	-0.129	-0.129	0.000	0.000	0.000	0.000
29	A	557	ASP	0	0.074	-0.123	18.848	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	557	ASP	-1	-0.935	-0.803	18.395	0.137	0.137	0.000	0.000	0.000	0.000
31	A	558	ILE	0	0.105	-0.068	20.486	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	558	ILE	0	-0.110	0.086	19.602	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	559	ASN	0	0.057	-0.092	22.087	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	559	ASN	0	-0.123	0.014	21.334	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	560	GLU	0	0.049	-0.102	23.507	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	560	GLU	-1	-0.834	-0.749	23.677	0.099	0.099	0.000	0.000	0.000	0.000
37	A	561	ALA	0	0.138	-0.076	24.902	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	561	ALA	0	-0.074	0.112	25.521	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	562	PHE	0	0.067	-0.083	26.547	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	562	PHE	0	-0.172	0.040	25.816	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	563	ARG	0	0.169	-0.064	28.121	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	563	ARG	1	0.772	0.996	24.350	-0.083	-0.083	0.000	0.000	0.000	0.000
43	A	564	GLU	0	0.016	-0.100	29.517	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	564	GLU	-1	-0.876	-0.790	28.677	0.063	0.063	0.000	0.000	0.000	0.000
45	A	565	LEU	0	0.106	-0.082	30.966	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	565	LEU	0	-0.068	0.116	31.509	0.000	0.000	0.000	0.000	0.000	0.000
47	A	566	GLY	0	0.011	-0.110	32.269	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	567	ARG	0	0.175	0.043	33.922	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	567	ARG	1	0.706	0.974	32.003	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	568	MET	0	0.129	-0.103	35.374	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	568	MET	0	-0.106	0.105	35.648	0.000	0.000	0.000	0.000	0.000	0.000
52	A	569	CYS	0	0.083	-0.107	36.902	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	569	CYS	0	-0.127	0.081	36.228	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	570	GLN	0	0.099	-0.031	38.426	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	570	GLN	0	-0.085	0.065	38.508	0.000	0.000	0.000	0.000	0.000	0.000
56	A	571	LEU	0	-0.051	-0.133	40.119	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	571	LEU	0	-0.077	0.081	38.908	0.001	0.001	0.000	0.000	0.000	0.000
58	A	572	HIS	0	0.045	-0.083	41.963	0.000	0.000	0.000	0.000	0.000	0.000
59	A	572	HIS	0	-0.112	0.053	40.865	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	573	LEU	0	0.084	-0.076	43.603	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	573	LEU	0	-0.107	0.060	41.225	0.000	0.000	0.000	0.000	0.000	0.000
62	A	574	LYS	0	0.135	-0.026	44.760	0.001	0.001	0.000	0.000	0.000	0.000
63	A	574	LYS	1	0.777	1.000	46.064	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	575	SER	0	0.125	-0.047	43.246	0.001	0.001	0.000	0.000	0.000	0.000
65	A	575	SER	0	-0.121	-0.007	42.738	0.001	0.001	0.000	0.000	0.000	0.000
66	A	576	ASP	0	0.096	-0.041	39.618	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	576	ASP	-1	-0.783	-0.759	39.044	0.024	0.024	0.000	0.000	0.000	0.000
68	A	577	LYS	0	0.077	-0.125	39.858	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	577	LYS	1	0.712	1.001	42.192	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	578	ALA	0	0.123	-0.067	38.189	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	578	ALA	0	-0.086	0.077	37.287	0.000	0.000	0.000	0.000	0.000	0.000
72	A	579	GLN	0	-0.068	-0.131	35.814	0.002	0.002	0.000	0.000	0.000	0.000
73	A	579	GLN	0	-0.064	0.089	35.027	0.003	0.003	0.000	0.000	0.000	0.000
74	A	580	THR	0	0.064	-0.028	32.393	0.004	0.004	0.000	0.000	0.000	0.000
75	A	580	THR	0	0.003	0.045	32.402	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	581	LYS	0	0.151	-0.078	29.329	0.002	0.002	0.000	0.000	0.000	0.000
77	A	581	LYS	1	0.843	1.041	24.954	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	582	LEU	0	0.104	-0.072	30.739	0.000	0.000	0.000	0.000	0.000	0.000
79	A	582	LEU	0	-0.077	0.107	32.797	0.000	0.000	0.000	0.000	0.000	0.000
80	A	583	LEU	0	0.164	-0.089	33.226	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	583	LEU	0	-0.147	0.101	36.077	0.000	0.000	0.000	0.000	0.000	0.000
82	A	584	ILE	0	0.089	-0.088	33.324	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	584	ILE	0	-0.083	0.090	31.730	0.000	0.000	0.000	0.000	0.000	0.000
84	A	585	LEU	0	0.058	-0.106	33.202	0.002	0.002	0.000	0.000	0.000	0.000
85	A	585	LEU	0	-0.081	0.080	29.949	0.000	0.000	0.000	0.000	0.000	0.000
86	A	586	GLN	0	0.084	-0.083	34.047	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	586	GLN	0	-0.091	0.082	36.606	0.001	0.001	0.000	0.000	0.000	0.000
88	A	587	GLN	0	0.056	-0.095	37.629	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	587	GLN	0	-0.036	0.111	37.810	0.002	0.002	0.000	0.000	0.000	0.000
90	A	588	ALA	0	0.174	-0.047	35.968	0.000	0.000	0.000	0.000	0.000	0.000
91	A	588	ALA	0	-0.074	0.096	35.413	0.000	0.000	0.000	0.000	0.000	0.000
92	A	589	VAL	0	0.052	-0.095	37.458	0.001	0.001	0.000	0.000	0.000	0.000
93	A	589	VAL	0	-0.093	0.091	36.906	0.000	0.000	0.000	0.000	0.000	0.000
94	A	590	GLN	0	0.154	-0.069	39.251	0.000	0.000	0.000	0.000	0.000	0.000
95	A	590	GLN	0	-0.137	0.062	42.143	0.001	0.001	0.000	0.000	0.000	0.000
96	A	591	VAL	0	0.057	-0.098	41.161	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	591	VAL	0	-0.110	0.091	40.270	0.000	0.000	0.000	0.000	0.000	0.000
98	A	592	ILE	0	0.114	-0.081	40.490	0.001	0.001	0.000	0.000	0.000	0.000
99	A	592	ILE	0	-0.092	0.090	37.145	0.000	0.000	0.000	0.000	0.000	0.000
100	A	593	LEU	0	0.073	-0.106	41.719	0.000	0.000	0.000	0.000	0.000	0.000
101	A	593	LEU	0	-0.093	0.097	42.683	0.000	0.000	0.000	0.000	0.000	0.000
102	A	594	GLY	0	-0.024	-0.120	44.548	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	595	LEU	0	0.097	0.006	44.946	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	595	LEU	0	-0.103	0.090	42.647	0.000	0.000	0.000	0.000	0.000	0.000
105	A	596	GLU	0	0.119	-0.118	45.447	0.001	0.001	0.000	0.000	0.000	0.000
106	A	596	GLU	-1	-1.015	-0.858	43.322	0.006	0.006	0.000	0.000	0.000	0.000
107	A	597	GLN	0	0.047	-0.103	46.866	0.000	0.000	0.000	0.000	0.000	0.000
108	A	597	GLN	0	-0.116	0.075	49.419	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	598	GLN	0	0.110	-0.075	49.588	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	598	GLN	0	-0.100	0.076	49.245	0.001	0.001	0.000	0.000	0.000	0.000
111	A	599	VAL	0	-0.008	-0.089	49.010	0.000	0.000	0.000	0.000	0.000	0.000
112	A	599	VAL	0	-0.112	0.084	47.366	0.000	0.000	0.000	0.000	0.000	0.000
113	A	600	ARG	0	0.087	-0.106	50.429	0.000	0.000	0.000	0.000	0.000	0.000
114	A	600	ARG	1	0.793	1.032	48.612	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	601	GLU	0	-0.153	-0.175	52.828	0.000	0.000	0.000	0.000	0.000	0.000
116	A	601	GLU	-1	-0.828	-0.893	54.963	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:543:ARG)