FMO DATABASE

FMODB ID: G5J11

Calculation Name: 1QVE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QVE

Chain ID: A

ChEMBL ID:

UniProt ID: P17838

Base Structure: X-ray

Registration Date: 2023-09-23

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	124
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-886813.126625
FMO2-HF: Nuclear repulsion	840708.220423
FMO2-HF: Total energy	-46104.906202
FMO2-MP2: Total energy	-46235.920577

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:25:ILE)

Summations of interaction energy for fragment #1(A:25:ILE)

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.
-13.151	-9.064	9.591	-4.243	-9.433	-0.004

Interaction energy analysis for fragmet #1(A:25:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.004

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

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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	27	GLU	-1	-0.740	-0.888	3.547	-5.559	-2.699	-0.004	-1.243	-1.613	0.005
4	A	28	PHE	0	0.004	0.013	5.072	0.765	0.878	-0.001	-0.004	-0.107	0.000
5	A	29	ALA	0	-0.035	-0.027	5.186	0.425	0.425	0.000	0.000	0.000	0.000
6	A	30	ARG	1	0.850	0.912	2.615	1.193	2.440	2.139	-0.854	-2.532	-0.007
7	A	31	ALA	0	0.025	0.021	6.250	0.324	0.324	0.000	0.000	0.000	0.000
8	A	32	GLN	0	0.022	0.021	9.408	0.286	0.286	0.000	0.000	0.000	0.000
9	A	33	LEU	0	0.037	0.001	8.303	0.117	0.117	0.000	0.000	0.000	0.000
10	A	34	SER	0	-0.022	-0.007	9.977	0.071	0.071	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.794	-0.896	12.273	-0.223	-0.223	0.000	0.000	0.000	0.000
12	A	36	ALA	0	0.028	0.002	14.330	0.046	0.046	0.000	0.000	0.000	0.000
13	A	37	MET	0	0.002	0.007	14.491	0.045	0.045	0.000	0.000	0.000	0.000
14	A	38	THR	0	-0.035	-0.010	16.298	0.025	0.025	0.000	0.000	0.000	0.000
15	A	39	LEU	0	0.022	0.008	18.489	0.020	0.020	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.005	0.010	19.449	0.019	0.019	0.000	0.000	0.000	0.000
17	A	41	SER	0	-0.046	-0.054	19.344	0.018	0.018	0.000	0.000	0.000	0.000
18	A	42	GLY	0	-0.023	-0.001	21.938	0.007	0.007	0.000	0.000	0.000	0.000
19	A	43	LEU	0	0.000	-0.003	24.607	0.007	0.007	0.000	0.000	0.000	0.000
20	A	44	LYS	1	0.902	0.959	22.238	0.127	0.127	0.000	0.000	0.000	0.000
21	A	45	THR	0	0.029	0.005	26.865	0.006	0.006	0.000	0.000	0.000	0.000
22	A	46	LYS	1	1.000	1.019	30.033	0.084	0.084	0.000	0.000	0.000	0.000
23	A	47	VAL	0	0.019	0.013	28.404	0.006	0.006	0.000	0.000	0.000	0.000
24	A	48	SER	0	-0.021	-0.029	30.357	0.004	0.004	0.000	0.000	0.000	0.000
25	A	49	ASP	-1	-0.920	-0.950	32.018	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	50	ILE	0	0.027	0.020	34.084	0.003	0.003	0.000	0.000	0.000	0.000
27	A	51	PHE	0	-0.037	-0.013	33.493	0.004	0.004	0.000	0.000	0.000	0.000
28	A	52	SER	0	-0.080	-0.047	35.553	0.003	0.003	0.000	0.000	0.000	0.000
29	A	53	GLN	0	-0.053	-0.019	37.626	0.003	0.003	0.000	0.000	0.000	0.000
30	A	54	ASP	-1	-0.885	-0.948	39.286	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	55	GLY	0	-0.048	-0.007	38.371	0.004	0.004	0.000	0.000	0.000	0.000
32	A	56	SER	0	-0.048	-0.028	37.258	0.005	0.005	0.000	0.000	0.000	0.000
33	A	57	CYS	0	-0.051	-0.025	28.804	0.002	0.002	0.000	0.000	0.000	0.000
34	A	58	PRO	0	0.035	0.034	31.798	0.004	0.004	0.000	0.000	0.000	0.000
35	A	59	ALA	0	0.012	0.004	31.684	0.002	0.002	0.000	0.000	0.000	0.000
36	A	60	ASN	0	0.011	0.017	28.018	0.007	0.007	0.000	0.000	0.000	0.000
37	A	61	THR	0	0.023	0.003	30.634	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	62	ALA	0	-0.026	-0.011	32.041	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	63	ALA	0	0.022	0.014	34.277	0.000	0.000	0.000	0.000	0.000	0.000
40	A	64	THR	0	-0.001	0.001	34.165	0.004	0.004	0.000	0.000	0.000	0.000
41	A	65	ALA	0	0.034	0.012	36.102	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	66	GLY	0	0.014	0.016	35.989	0.000	0.000	0.000	0.000	0.000	0.000
43	A	67	ILE	0	-0.096	-0.055	30.176	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	68	GLU	-1	-0.873	-0.930	30.404	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	69	LYS	1	0.984	0.983	30.887	0.017	0.017	0.000	0.000	0.000	0.000
46	A	70	ASP	-1	-0.777	-0.880	26.548	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	71	THR	0	-0.069	-0.057	26.427	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.937	-0.951	27.411	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	73	ILE	0	-0.081	-0.021	24.087	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	74	ASN	0	-0.071	-0.041	22.540	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	75	GLY	0	0.062	0.023	20.108	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	76	LYS	1	0.891	0.951	17.040	0.402	0.402	0.000	0.000	0.000	0.000
53	A	77	TYR	0	-0.033	-0.051	14.535	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	78	VAL	0	0.019	0.023	16.693	0.043	0.043	0.000	0.000	0.000	0.000
55	A	79	ALA	0	-0.036	-0.035	18.657	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	80	LYS	1	0.974	1.001	21.522	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	81	VAL	0	-0.021	-0.010	21.352	0.002	0.002	0.000	0.000	0.000	0.000
58	A	82	THR	0	-0.026	-0.030	23.707	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.059	-0.037	25.427	0.001	0.001	0.000	0.000	0.000	0.000
60	A	84	GLY	0	0.056	0.017	27.987	0.005	0.005	0.000	0.000	0.000	0.000
61	A	85	GLY	0	-0.061	-0.002	28.969	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	86	THR	0	0.004	-0.007	29.509	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	87	ALA	0	0.045	0.021	32.105	0.000	0.000	0.000	0.000	0.000	0.000
64	A	88	ALA	0	-0.008	-0.006	33.181	0.005	0.005	0.000	0.000	0.000	0.000
65	A	89	ALA	0	0.049	0.016	35.096	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	90	SER	0	0.014	0.010	31.738	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	91	GLY	0	0.000	-0.001	30.964	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	92	GLY	0	0.009	0.007	29.094	0.003	0.003	0.000	0.000	0.000	0.000
69	A	94	THR	0	-0.027	-0.034	24.443	0.000	0.000	0.000	0.000	0.000	0.000
70	A	95	ILE	0	0.000	0.011	22.797	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	96	VAL	0	0.007	-0.005	20.302	0.001	0.001	0.000	0.000	0.000	0.000
72	A	97	ALA	0	0.011	0.020	17.964	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	98	THR	0	-0.013	-0.013	18.212	0.037	0.037	0.000	0.000	0.000	0.000
74	A	99	MET	0	-0.037	-0.009	12.725	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	100	LYS	1	0.900	0.959	16.766	0.164	0.164	0.000	0.000	0.000	0.000
76	A	101	ALA	0	0.040	0.007	16.877	0.023	0.023	0.000	0.000	0.000	0.000
77	A	102	SER	0	-0.044	-0.033	17.526	0.037	0.037	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.895	-0.940	16.925	-0.138	-0.138	0.000	0.000	0.000	0.000
79	A	104	VAL	0	0.019	0.021	12.558	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	105	ALA	0	-0.019	-0.012	8.462	0.065	0.065	0.000	0.000	0.000	0.000
81	A	106	THR	0	0.052	0.004	10.596	0.112	0.112	0.000	0.000	0.000	0.000
82	A	107	PRO	0	-0.008	-0.002	7.163	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	108	LEU	0	-0.028	-0.023	7.927	0.039	0.039	0.000	0.000	0.000	0.000
84	A	109	ARG	1	0.861	0.942	11.123	-0.144	-0.144	0.000	0.000	0.000	0.000
85	A	110	GLY	0	0.015	0.016	14.649	0.055	0.055	0.000	0.000	0.000	0.000
86	A	111	LYS	1	0.840	0.948	11.942	-0.522	-0.522	0.000	0.000	0.000	0.000
87	A	112	THR	0	0.008	-0.001	15.113	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.017	-0.003	13.285	0.038	0.038	0.000	0.000	0.000	0.000
89	A	114	THR	0	0.001	0.002	16.278	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	115	LEU	0	-0.029	-0.012	18.690	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	116	THR	0	0.010	-0.009	21.373	0.010	0.010	0.000	0.000	0.000	0.000
92	A	117	LEU	0	-0.013	0.016	24.278	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	118	GLY	0	0.046	0.020	27.285	0.013	0.013	0.000	0.000	0.000	0.000
94	A	119	ASN	0	-0.070	-0.063	28.447	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	120	ALA	0	-0.003	0.001	30.828	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.864	-0.923	33.561	0.013	0.013	0.000	0.000	0.000	0.000
97	A	122	LYS	1	0.856	0.930	31.717	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	123	GLY	0	0.018	0.006	33.903	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	124	SER	0	-0.010	0.001	31.017	0.002	0.002	0.000	0.000	0.000	0.000
100	A	125	TYR	0	0.031	0.031	29.800	0.003	0.003	0.000	0.000	0.000	0.000
101	A	126	THR	0	-0.054	-0.021	25.133	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	127	TRP	0	0.065	0.004	22.966	0.004	0.004	0.000	0.000	0.000	0.000
103	A	128	ALA	0	0.002	0.019	20.710	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	129	CYS	0	-0.079	-0.031	12.082	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	130	THR	0	0.022	0.016	15.992	0.025	0.025	0.000	0.000	0.000	0.000
106	A	131	SER	0	0.015	-0.017	12.887	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	132	ASN	0	0.040	0.033	14.543	0.042	0.042	0.000	0.000	0.000	0.000
108	A	133	ALA	0	-0.015	-0.002	9.443	0.075	0.075	0.000	0.000	0.000	0.000
109	A	134	ASP	-1	-0.834	-0.919	6.737	2.065	2.065	0.000	0.000	0.000	0.000
110	A	135	ASN	0	0.097	0.022	7.472	-0.200	-0.200	0.000	0.000	0.000	0.000
111	A	136	LYS	1	0.887	0.967	1.926	-10.150	-12.356	7.150	-1.255	-3.689	0.005
112	A	137	TYR	0	-0.033	-0.033	3.112	-2.403	-0.356	0.308	-0.886	-1.469	-0.007
113	A	138	LEU	0	0.037	0.031	5.219	-0.371	-0.345	-0.001	-0.001	-0.023	0.000
114	A	139	PRO	0	0.071	0.035	7.819	-0.072	-0.072	0.000	0.000	0.000	0.000
115	A	140	LYS	1	0.929	0.963	8.857	0.035	0.035	0.000	0.000	0.000	0.000
116	A	141	THR	0	0.008	-0.012	11.268	0.057	0.057	0.000	0.000	0.000	0.000
117	A	143	GLN	0	-0.043	-0.010	7.298	0.173	0.173	0.000	0.000	0.000	0.000
118	A	144	THR	0	0.034	0.023	12.097	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	145	ALA	0	-0.003	-0.005	13.118	0.029	0.029	0.000	0.000	0.000	0.000
120	A	146	THR	0	-0.017	-0.011	14.090	0.007	0.007	0.000	0.000	0.000	0.000
121	A	147	THR	0	-0.029	-0.017	15.833	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	148	THR	0	0.013	0.012	18.544	0.011	0.011	0.000	0.000	0.000	0.000
123	A	149	THR	0	0.036	0.017	20.670	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	150	PRO	0	-0.003	0.007	24.336	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:25:ILE)