FMO DATABASE

FMODB ID: V5931

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	OptH
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	-1306583.797336
FMO2-HF: Nuclear repulsion	1249717.817447
FMO2-HF: Total energy	-56865.979889
FMO2-MP2: Total energy	-57030.064412

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.
-5.102	-1.24	6.886	-1.849	-8.897	-0.014

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 : -0.017 / q_NPA : -0.009

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	0.024	-0.001	2.625	-3.664	-1.761	1.576	-1.503	-1.976	-0.008
4	A	4	ASP	-1	-0.821	-0.920	4.941	0.035	0.262	-0.001	-0.009	-0.217	0.000
5	A	5	VAL	0	-0.009	-0.013	2.402	-1.134	0.112	0.856	-0.387	-1.715	-0.002
6	A	6	LYS	1	0.859	0.912	2.484	-1.719	-0.068	4.183	-2.047	-3.786	-0.002
7	A	7	GLU	-1	-0.873	-0.931	3.742	1.514	-0.454	0.090	2.255	-0.377	-0.001
8	A	8	LEU	0	-0.020	0.005	6.577	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.024	-0.026	3.553	-0.676	-0.100	0.184	-0.148	-0.612	-0.001
10	A	10	GLU	-1	-0.899	-0.942	6.922	0.647	0.647	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.042	0.021	8.730	-0.195	-0.195	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.004	-0.005	9.467	-0.085	-0.085	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.023	0.003	8.843	-0.209	-0.209	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.973	-0.972	12.079	0.213	0.213	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.773	-0.871	14.620	0.274	0.274	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.038	-0.005	14.298	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.009	0.007	16.166	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.012	-0.023	18.063	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	19	GLH	0	-0.004	-0.055	19.618	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.022	-0.014	17.580	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.061	-0.023	22.175	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.050	0.029	24.042	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.004	0.007	23.650	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.031	-0.014	25.230	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.030	-0.001	28.205	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.006	-0.022	28.759	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.011	-0.004	31.184	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.003	0.000	32.504	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.021	0.003	33.865	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.053	0.028	35.670	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.077	-0.042	37.166	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.052	-0.034	37.794	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.017	0.036	40.077	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.010	-0.006	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.067	0.021	45.492	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.017	-0.013	47.899	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.065	0.025	45.437	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.835	0.948	41.644	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.052	-0.038	43.838	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.011	0.003	43.332	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.019	-0.001	39.949	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.932	0.982	39.176	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.009	-0.014	38.454	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.035	0.039	35.120	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.060	0.027	34.614	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.921	-0.983	33.507	0.066	0.066	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.130	-0.076	33.599	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.842	-0.938	30.450	0.090	0.090	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.054	-0.010	29.158	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.034	-0.020	28.122	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.775	-0.820	27.702	0.130	0.130	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.717	-0.809	24.676	0.152	0.152	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.060	-0.036	23.267	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.007	0.017	23.111	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	HIS	1	0.830	0.912	20.884	-0.140	-0.140	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.006	0.001	19.095	0.030	0.030	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.016	-0.002	18.115	0.027	0.027	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.011	-0.015	15.890	0.032	0.032	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.008	-0.001	14.824	0.046	0.046	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.008	0.001	13.442	0.081	0.081	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.939	-0.973	13.411	0.277	0.277	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.855	0.918	11.202	-0.408	-0.408	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.018	0.001	8.347	0.122	0.122	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.939	0.973	8.474	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.074	-0.028	9.479	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.056	-0.027	6.267	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.027	-0.003	4.927	0.126	0.346	-0.001	-0.009	-0.210	0.000
68	A	68	GLY	0	0.003	0.009	5.331	0.104	0.104	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.065	-0.050	6.307	-0.501	-0.494	-0.001	-0.001	-0.004	0.000
70	A	70	PRO	0	-0.015	0.004	8.837	0.060	0.060	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.027	0.010	11.976	-0.098	-0.098	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.005	-0.005	13.754	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.061	-0.031	15.858	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.018	0.023	18.180	0.022	0.022	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.020	-0.018	18.762	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.955	0.980	21.892	-0.060	-0.060	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.067	0.031	25.398	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.806	0.900	28.368	-0.059	-0.059	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.029	-0.008	31.081	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.027	-0.005	34.389	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.885	-0.951	37.031	0.028	0.028	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.912	-0.955	40.433	0.031	0.031	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.008	-0.020	40.286	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.846	0.917	40.072	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.794	-0.904	37.844	0.037	0.037	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.096	-0.016	36.219	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.037	-0.018	35.453	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.868	-0.933	35.210	0.044	0.044	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.057	-0.043	32.128	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.044	0.028	30.738	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.855	0.921	30.225	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.033	-0.031	28.385	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.002	-0.003	26.620	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.814	-0.893	25.577	0.116	0.116	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.011	-0.005	26.171	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.959	-0.988	23.390	0.095	0.095	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.028	-0.010	21.516	0.019	0.019	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.059	0.041	21.358	0.018	0.018	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.934	0.970	21.832	-0.084	-0.084	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.890	0.949	17.321	-0.179	-0.179	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.053	0.003	17.330	0.031	0.031	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.860	-0.938	18.182	0.134	0.134	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.863	0.946	13.904	-0.165	-0.165	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.780	0.858	11.987	-0.346	-0.346	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.932	0.976	14.109	-0.123	-0.123	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.896	-0.952	16.259	0.116	0.116	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.042	-0.017	10.882	0.023	0.023	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.008	-0.003	11.812	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.006	-0.010	12.850	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.003	0.005	13.280	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.066	-0.016	7.693	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.064	-0.032	11.411	0.057	0.057	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.024	-0.014	7.628	0.039	0.039	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.012	0.003	13.594	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.782	-0.875	15.841	0.323	0.323	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.008	-0.002	11.762	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.023	0.016	15.758	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.028	0.024	17.767	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.932	0.970	18.273	-0.216	-0.216	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.031	-0.029	14.714	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.915	-0.959	19.285	0.137	0.137	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.897	-0.946	22.526	0.139	0.139	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.113	-0.040	18.094	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.007	0.010	20.777	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.014	0.014	24.157	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	ASH	0	-0.084	-0.102	26.307	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.815	-0.926	24.272	0.126	0.126	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.054	-0.039	27.368	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.017	-0.007	29.525	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	HIS	1	0.866	0.929	28.998	-0.107	-0.107	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.008	0.004	30.071	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.930	-0.976	32.234	0.066	0.066	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.906	-0.947	35.136	0.053	0.053	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.004	0.002	32.698	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.795	-0.878	35.819	0.055	0.055	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.844	0.932	37.129	-0.065	-0.065	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.059	-0.028	38.469	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.050	-0.011	37.114	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.095	-0.037	40.159	-0.006	-0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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