FMO DATABASE

FMODB ID: 9LYZ2

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	OptAll
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	-301408.984746
FMO2-HF: Nuclear repulsion	276742.594409
FMO2-HF: Total energy	-24666.390337
FMO2-MP2: Total energy	-24736.980685

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.
-1.401	0.768	0.255	-0.914	-1.506	0.002

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 : 0.248 / q_NPA : 0.100

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	0.905	1.086	4.902	1.116	1.279	-0.001	-0.066	-0.096	0.000
5	A	545	MET	0	0.142	-0.108	3.890	-0.768	0.338	0.001	-0.558	-0.548	0.001
6	A	545	MET	0	-0.058	0.127	4.536	-0.269	-0.138	-0.001	-0.031	-0.098	0.000
7	A	546	ALA	0	0.094	-0.100	3.197	-0.432	-0.111	0.021	0.016	-0.357	0.000
8	A	546	ALA	0	-0.064	0.114	2.717	-0.282	-0.004	0.237	-0.254	-0.261	0.001
9	A	547	ASN	0	0.035	-0.070	4.363	-0.174	-0.037	-0.001	-0.020	-0.116	0.000
10	A	547	ASN	0	-0.047	0.088	5.942	0.083	0.083	0.000	0.000	0.000	0.000
11	A	548	ASN	0	0.161	-0.039	6.573	0.123	0.123	0.000	0.000	0.000	0.000
12	A	548	ASN	0	-0.104	0.046	8.061	-0.191	-0.191	0.000	0.000	0.000	0.000
13	A	549	ALA	0	0.073	-0.090	7.536	-0.118	-0.118	0.000	0.000	0.000	0.000
14	A	549	ALA	0	-0.078	0.097	7.566	0.076	0.076	0.000	0.000	0.000	0.000
15	A	550	ARG	0	0.105	-0.080	8.275	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	550	ARG	1	0.842	1.035	4.498	-0.052	-0.019	-0.001	-0.001	-0.030	0.000
17	A	551	GLU	0	0.139	-0.068	10.137	0.014	0.014	0.000	0.000	0.000	0.000
18	A	551	GLU	-1	-0.908	-0.769	11.731	-0.074	-0.074	0.000	0.000	0.000	0.000
19	A	552	ARG	0	0.088	-0.088	12.105	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	552	ARG	1	0.839	1.038	10.263	-0.362	-0.362	0.000	0.000	0.000	0.000
21	A	553	VAL	0	0.036	-0.092	13.151	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	553	VAL	0	-0.069	0.105	12.897	0.010	0.010	0.000	0.000	0.000	0.000
23	A	554	ARG	0	0.186	-0.046	14.370	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	554	ARG	1	0.767	0.978	14.777	0.029	0.029	0.000	0.000	0.000	0.000
25	A	555	VAL	0	0.074	-0.109	16.180	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	555	VAL	0	-0.092	0.106	16.578	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	556	ARG	0	0.110	-0.080	17.647	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	556	ARG	1	0.746	0.993	18.066	-0.119	-0.119	0.000	0.000	0.000	0.000
29	A	557	ASP	0	0.074	-0.125	18.876	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	557	ASP	-1	-0.925	-0.806	18.087	0.131	0.131	0.000	0.000	0.000	0.000
31	A	558	ILE	0	0.109	-0.068	20.447	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	558	ILE	0	-0.101	0.085	19.596	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	559	ASN	0	0.062	-0.071	22.032	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	559	ASN	0	-0.131	0.026	21.447	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	560	GLU	0	0.062	-0.105	23.398	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	560	GLU	-1	-0.856	-0.754	23.537	0.092	0.092	0.000	0.000	0.000	0.000
37	A	561	ALA	0	0.156	-0.078	24.852	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	561	ALA	0	-0.071	0.113	25.469	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	562	PHE	0	0.055	-0.081	26.477	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	562	PHE	0	-0.137	0.048	25.716	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	563	ARG	0	0.155	-0.063	28.008	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	563	ARG	1	0.780	0.992	24.183	-0.071	-0.071	0.000	0.000	0.000	0.000
43	A	564	GLU	0	0.036	-0.108	29.324	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	564	GLU	-1	-0.924	-0.792	28.767	0.056	0.056	0.000	0.000	0.000	0.000
45	A	565	LEU	0	0.112	-0.083	30.815	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	565	LEU	0	-0.067	0.114	31.400	0.000	0.000	0.000	0.000	0.000	0.000
47	A	566	GLY	0	0.034	-0.094	32.241	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	567	ARG	0	0.167	0.052	33.812	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	567	ARG	1	0.745	0.975	31.873	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	568	MET	0	0.129	-0.098	35.185	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	568	MET	0	-0.102	0.107	35.502	0.000	0.000	0.000	0.000	0.000	0.000
52	A	569	CYS	0	0.091	-0.101	36.686	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	569	CYS	0	-0.147	0.072	35.978	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	570	GLN	0	0.100	-0.046	38.204	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	570	GLN	0	-0.102	0.059	38.463	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	571	LEU	0	-0.046	-0.134	39.850	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	571	LEU	0	-0.079	0.080	38.731	0.001	0.001	0.000	0.000	0.000	0.000
58	A	572	HIS	0	0.053	-0.070	41.774	0.000	0.000	0.000	0.000	0.000	0.000
59	A	572	HIS	0	-0.113	0.048	40.661	0.000	0.000	0.000	0.000	0.000	0.000
60	A	573	LEU	0	0.113	-0.082	43.527	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	573	LEU	0	-0.097	0.085	41.035	0.000	0.000	0.000	0.000	0.000	0.000
62	A	574	LYS	0	0.135	-0.055	44.629	0.001	0.001	0.000	0.000	0.000	0.000
63	A	574	LYS	1	0.810	1.016	46.579	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	575	SER	0	0.076	-0.051	43.351	0.001	0.001	0.000	0.000	0.000	0.000
65	A	575	SER	0	-0.125	-0.011	42.912	0.000	0.000	0.000	0.000	0.000	0.000
66	A	576	ASP	0	0.105	-0.023	39.706	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	576	ASP	-1	-0.772	-0.764	39.018	0.017	0.017	0.000	0.000	0.000	0.000
68	A	577	LYS	0	0.070	-0.127	39.737	0.000	0.000	0.000	0.000	0.000	0.000
69	A	577	LYS	1	0.719	1.015	42.045	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	578	ALA	0	0.095	-0.087	38.091	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	578	ALA	0	-0.071	0.103	37.732	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	579	GLN	0	-0.045	-0.133	35.759	0.000	0.000	0.000	0.000	0.000	0.000
73	A	579	GLN	0	-0.122	0.068	34.895	0.003	0.003	0.000	0.000	0.000	0.000
74	A	580	THR	0	0.120	-0.050	32.716	0.003	0.003	0.000	0.000	0.000	0.000
75	A	580	THR	0	-0.018	0.051	32.974	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	581	LYS	0	0.102	-0.066	29.557	0.002	0.002	0.000	0.000	0.000	0.000
77	A	581	LYS	1	0.787	1.014	25.213	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	582	LEU	0	0.146	-0.075	30.964	0.001	0.001	0.000	0.000	0.000	0.000
79	A	582	LEU	0	-0.079	0.105	33.100	0.000	0.000	0.000	0.000	0.000	0.000
80	A	583	LEU	0	0.158	-0.089	33.448	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	583	LEU	0	-0.136	0.105	36.233	0.000	0.000	0.000	0.000	0.000	0.000
82	A	584	ILE	0	0.097	-0.076	33.324	0.000	0.000	0.000	0.000	0.000	0.000
83	A	584	ILE	0	-0.108	0.079	31.553	0.000	0.000	0.000	0.000	0.000	0.000
84	A	585	LEU	0	0.080	-0.084	33.444	0.003	0.003	0.000	0.000	0.000	0.000
85	A	585	LEU	0	-0.093	0.079	30.121	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	586	GLN	0	0.099	-0.088	34.328	0.000	0.000	0.000	0.000	0.000	0.000
87	A	586	GLN	0	-0.086	0.077	36.917	0.001	0.001	0.000	0.000	0.000	0.000
88	A	587	GLN	0	0.045	-0.098	37.813	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	587	GLN	0	-0.039	0.107	37.840	0.002	0.002	0.000	0.000	0.000	0.000
90	A	588	ALA	0	0.178	-0.053	36.028	0.001	0.001	0.000	0.000	0.000	0.000
91	A	588	ALA	0	-0.090	0.088	35.448	0.000	0.000	0.000	0.000	0.000	0.000
92	A	589	VAL	0	0.047	-0.099	37.515	0.002	0.002	0.000	0.000	0.000	0.000
93	A	589	VAL	0	-0.097	0.087	37.116	0.000	0.000	0.000	0.000	0.000	0.000
94	A	590	GLN	0	0.142	-0.067	39.445	0.000	0.000	0.000	0.000	0.000	0.000
95	A	590	GLN	0	-0.135	0.061	42.138	0.001	0.001	0.000	0.000	0.000	0.000
96	A	591	VAL	0	0.065	-0.096	41.288	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	591	VAL	0	-0.112	0.097	40.363	0.000	0.000	0.000	0.000	0.000	0.000
98	A	592	ILE	0	0.106	-0.075	40.502	0.001	0.001	0.000	0.000	0.000	0.000
99	A	592	ILE	0	-0.099	0.087	37.099	0.000	0.000	0.000	0.000	0.000	0.000
100	A	593	LEU	0	0.086	-0.103	41.711	0.001	0.001	0.000	0.000	0.000	0.000
101	A	593	LEU	0	-0.086	0.100	42.783	0.000	0.000	0.000	0.000	0.000	0.000
102	A	594	GLY	0	0.001	-0.107	44.681	0.000	0.000	0.000	0.000	0.000	0.000
103	A	595	LEU	0	0.090	0.008	44.861	0.000	0.000	0.000	0.000	0.000	0.000
104	A	595	LEU	0	-0.104	0.093	42.631	0.000	0.000	0.000	0.000	0.000	0.000
105	A	596	GLU	0	0.134	-0.121	45.449	0.001	0.001	0.000	0.000	0.000	0.000
106	A	596	GLU	-1	-1.012	-0.856	42.968	0.005	0.005	0.000	0.000	0.000	0.000
107	A	597	GLN	0	0.042	-0.111	46.837	0.000	0.000	0.000	0.000	0.000	0.000
108	A	597	GLN	0	-0.108	0.087	49.508	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	598	GLN	0	0.061	-0.103	49.578	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	598	GLN	0	-0.092	0.080	48.791	0.001	0.001	0.000	0.000	0.000	0.000
111	A	599	VAL	0	0.041	-0.080	48.896	0.000	0.000	0.000	0.000	0.000	0.000
112	A	599	VAL	0	-0.108	0.086	47.174	0.000	0.000	0.000	0.000	0.000	0.000
113	A	600	ARG	0	0.070	-0.097	50.317	0.000	0.000	0.000	0.000	0.000	0.000
114	A	600	ARG	1	0.753	1.008	48.459	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	601	GLU	0	-0.139	-0.171	52.886	0.001	0.001	0.000	0.000	0.000	0.000
116	A	601	GLU	-1	-0.822	-0.890	54.675	0.004	0.004	0.000	0.000	0.000	0.000

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