FMO DATABASE

FMODB ID: 17M1Z

Calculation Name: 2QQY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QQY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K5J5

Base Structure: X-ray

Registration Date: 2023-09-19

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

DOI:

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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1307215.415855
FMO2-HF: Nuclear repulsion	1250348.415178
FMO2-HF: Total energy	-56867.000678
FMO2-MP2: Total energy	-57031.056755

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: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.
-5.573	-1.614	6.726	-1.834	-8.85	-0.011

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 : 0 / q_Mulliken : -0.027 / q_NPA : -0.013

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	HIS	0	0.046	0.011	2.587	-3.977	-2.053	1.279	-1.418	-1.785	-0.007
4	A	4	ASP	-1	-0.817	-0.894	4.967	-0.260	-0.059	-0.001	-0.010	-0.190	0.000
5	A	5	VAL	0	0.017	0.006	2.528	-1.109	0.134	0.785	-0.382	-1.646	-0.002
6	A	6	LYS	1	0.830	0.897	2.549	-1.002	0.378	4.217	-1.952	-3.645	0.000
7	A	7	GLU	-1	-0.864	-0.915	3.760	1.393	-0.447	0.069	2.160	-0.389	0.000
8	A	8	LEU	0	-0.021	0.004	6.499	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.017	-0.018	3.319	-0.792	-0.125	0.380	-0.202	-0.845	-0.002
10	A	10	GLU	-1	-0.854	-0.922	6.637	0.254	0.254	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	-0.001	8.692	-0.181	-0.181	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.017	0.000	9.230	-0.072	-0.072	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.029	0.005	8.670	-0.216	-0.216	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.859	-0.905	11.979	0.163	0.163	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.770	-0.877	14.561	0.255	0.255	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.035	-0.004	14.124	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.008	0.005	16.062	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.001	-0.014	17.958	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	19	GLH	0	0.024	-0.024	19.516	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.023	-0.016	17.524	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.054	-0.036	22.065	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.030	0.020	23.933	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.007	0.005	23.426	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.029	-0.012	25.049	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.023	0.003	28.098	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.007	-0.032	28.390	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.015	-0.005	31.059	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.001	-0.004	32.384	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.025	0.007	33.620	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.054	0.031	35.551	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.076	-0.037	37.044	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.031	-0.031	37.666	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.001	0.030	39.960	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.002	0.001	41.568	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.064	0.020	45.386	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.013	-0.015	47.792	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.060	0.028	45.389	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.826	0.934	41.448	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.017	-0.022	43.723	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.015	-0.008	43.184	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.014	-0.003	39.865	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.876	0.944	39.066	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.010	-0.015	38.332	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.026	0.035	34.902	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.061	0.016	34.504	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.864	-0.948	33.388	0.065	0.065	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.117	-0.057	33.469	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.792	-0.903	30.284	0.090	0.090	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.052	-0.014	29.039	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.001	-0.007	27.989	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.814	-0.847	27.475	0.133	0.133	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.706	-0.819	24.546	0.150	0.150	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.054	-0.032	23.139	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.001	0.013	22.968	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	HIS	1	0.774	0.874	20.819	-0.134	-0.134	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.003	-0.004	18.961	0.032	0.032	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.021	-0.001	17.970	0.030	0.030	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.027	-0.016	16.087	0.034	0.034	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.004	0.001	14.610	0.050	0.050	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.004	-0.003	13.301	0.087	0.087	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.935	-0.971	13.247	0.308	0.308	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.819	0.918	11.009	-0.378	-0.378	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.019	0.003	8.182	0.123	0.123	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.949	0.977	8.312	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.097	-0.056	9.393	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.047	-0.019	5.985	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.029	-0.004	4.847	-0.022	0.210	-0.001	-0.013	-0.218	0.000
68	A	68	GLY	0	0.007	0.010	5.374	0.260	0.407	-0.001	-0.015	-0.131	0.000
69	A	69	THR	0	-0.061	-0.046	6.131	-0.577	-0.572	-0.001	-0.002	-0.001	0.000
70	A	70	PRO	0	-0.016	-0.001	8.966	0.038	0.038	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.021	0.014	12.040	-0.101	-0.101	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.012	-0.012	13.773	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.053	-0.027	16.169	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.022	0.024	18.132	0.021	0.021	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.018	-0.015	18.736	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.945	0.989	21.800	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.082	0.040	25.297	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.774	0.884	28.280	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.081	-0.053	30.968	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.013	-0.002	34.286	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.846	-0.904	36.953	0.024	0.024	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.892	-0.942	40.331	0.027	0.027	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.009	-0.019	40.207	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.817	0.901	39.993	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.772	-0.888	37.755	0.032	0.032	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.081	-0.015	36.116	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	-0.013	35.348	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.824	-0.906	35.142	0.038	0.038	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.069	-0.076	32.037	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.042	0.026	30.672	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.834	0.889	30.154	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.044	-0.026	27.920	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.018	0.003	26.484	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.823	-0.898	25.516	0.115	0.115	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.017	-0.012	26.118	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.926	-0.962	23.193	0.088	0.088	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.012	-0.007	21.247	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.062	0.046	21.253	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.915	0.963	21.784	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.836	0.919	17.761	-0.151	-0.151	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.027	-0.001	17.314	0.028	0.028	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.813	-0.903	18.039	0.125	0.125	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.851	0.946	13.119	-0.142	-0.142	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.708	0.832	12.115	-0.306	-0.306	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.809	0.908	13.986	-0.107	-0.107	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.816	-0.902	16.166	0.110	0.110	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.064	-0.051	10.444	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.007	0.000	11.743	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.001	-0.008	12.740	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.054	-0.034	13.369	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.050	-0.011	7.630	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.077	-0.039	11.330	0.063	0.063	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.009	-0.003	7.532	0.037	0.037	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.006	0.000	13.491	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.763	-0.863	15.339	0.343	0.343	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.001	0.006	11.559	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.014	0.016	15.551	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.024	0.017	17.603	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.955	0.986	18.028	-0.208	-0.208	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.024	-0.024	14.518	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.909	-0.958	19.086	0.133	0.133	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.904	-0.948	22.348	0.140	0.140	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.107	-0.042	17.821	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.011	0.013	20.483	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.025	0.010	23.970	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	ASH	0	-0.084	-0.104	26.115	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.754	-0.902	23.859	0.137	0.137	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.071	-0.056	27.235	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.017	-0.004	29.342	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	HIS	1	0.837	0.934	27.969	-0.109	-0.109	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.038	-0.015	29.932	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.889	-0.947	32.129	0.060	0.060	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.896	-0.929	34.958	0.051	0.051	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.016	-0.012	32.593	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.778	-0.851	35.625	0.049	0.049	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.801	0.893	36.773	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.055	-0.026	38.358	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.052	-0.013	37.060	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.092	-0.028	40.121	-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:1:MET)