FMO DATABASE

FMODB ID: K9K13

Calculation Name: 1QSD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QSD

Chain ID: A

ChEMBL ID:

UniProt ID: P48606

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-726413.229597
FMO2-HF: Nuclear repulsion	685233.172718
FMO2-HF: Total energy	-41180.056879
FMO2-MP2: Total energy	-41303.115381

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-47.015	-51.089	35.442	-17.358	-14.008	-0.052

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.047

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	6	LEU	0	0.036	0.032	2.372	-4.065	-0.129	1.471	-2.382	-3.025	0.013
4	A	7	ASP	-1	-0.810	-0.883	1.970	-8.191	-7.975	8.010	-3.507	-4.718	0.029
5	A	8	ILE	0	-0.016	-0.008	3.307	-2.855	-1.651	0.044	-0.392	-0.855	0.002
6	A	9	LYS	1	0.837	0.917	5.219	-1.319	-1.177	-0.001	-0.010	-0.131	0.000
7	A	10	VAL	0	0.010	0.010	6.790	-0.317	-0.317	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.774	0.859	5.151	-0.664	-0.664	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.017	0.012	9.031	-0.143	-0.143	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.045	0.025	11.060	-0.098	-0.098	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.834	0.895	11.692	0.121	0.121	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.801	0.920	11.259	-0.364	-0.364	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.084	0.053	15.071	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.032	0.006	17.075	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.880	0.955	17.952	-0.146	-0.146	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.897	-0.934	19.225	0.251	0.251	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.795	-0.870	21.054	0.063	0.063	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.065	0.035	22.986	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	22	TYR	0	-0.068	-0.048	20.595	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	23	TYR	0	-0.017	-0.039	23.001	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	24	GLN	0	-0.020	-0.016	27.114	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.084	-0.049	26.192	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.882	-0.922	29.818	0.087	0.087	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.055	0.029	31.347	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.956	0.975	33.032	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.964	-0.972	34.598	0.047	0.047	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.004	-0.038	34.321	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.875	-0.936	37.229	0.044	0.044	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.043	-0.020	39.097	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	33	HIS	0	-0.072	-0.033	40.617	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.033	-0.004	41.532	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	35	ALA	0	-0.027	-0.005	43.467	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	LYS	1	1.010	1.002	43.780	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.038	-0.013	45.333	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.884	0.942	47.003	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.975	-0.976	48.354	0.021	0.021	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.786	-0.862	51.489	0.025	0.025	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.749	0.843	53.353	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.119	-0.075	55.787	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.015	0.003	50.491	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.823	-0.907	53.704	0.040	0.040	0.000	0.000	0.000	0.000
42	A	45	PRO	0	-0.004	-0.016	52.237	0.002	0.002	0.000	0.000	0.000	0.000
43	A	46	TYR	0	-0.006	-0.003	48.585	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.833	-0.906	48.957	0.051	0.051	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.017	-0.001	46.913	0.002	0.002	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.780	0.886	43.779	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.887	0.926	44.980	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	51	GLN	0	0.006	0.012	40.527	0.002	0.002	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.817	-0.901	41.389	0.049	0.049	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.924	-0.965	41.007	0.071	0.071	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.004	0.009	37.081	0.005	0.005	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.021	0.041	36.686	0.006	0.006	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.910	-0.970	36.555	0.065	0.065	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.879	-0.932	35.351	0.106	0.106	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.032	-0.018	31.895	0.009	0.009	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.838	0.909	31.706	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.789	0.887	32.242	-0.100	-0.100	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.005	0.008	25.599	0.007	0.007	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.043	0.023	26.849	0.012	0.012	0.000	0.000	0.000	0.000
60	A	63	PRO	0	0.008	0.010	26.660	0.006	0.006	0.000	0.000	0.000	0.000
61	A	64	THR	0	0.021	0.011	26.074	0.013	0.013	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.028	-0.001	20.529	0.026	0.026	0.000	0.000	0.000	0.000
63	A	66	TYR	0	-0.006	-0.035	22.080	0.012	0.012	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.926	-0.968	22.815	0.146	0.146	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.940	0.975	19.058	-0.237	-0.237	0.000	0.000	0.000	0.000
66	A	69	ILE	0	-0.016	-0.011	18.263	0.028	0.028	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.832	0.892	18.135	-0.077	-0.077	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.917	-0.962	18.454	0.259	0.259	0.000	0.000	0.000	0.000
69	A	72	PHE	0	-0.017	-0.030	13.740	0.041	0.041	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.821	0.921	13.575	0.013	0.013	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.811	-0.879	14.918	0.051	0.051	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.833	-0.898	11.786	0.521	0.521	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.019	-0.001	8.552	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.800	-0.914	11.538	-0.134	-0.134	0.000	0.000	0.000	0.000
75	A	78	GLN	0	-0.011	-0.003	14.284	-0.089	-0.089	0.000	0.000	0.000	0.000
76	A	79	PHE	0	-0.009	-0.012	5.333	0.027	0.027	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.002	-0.018	8.786	-0.163	-0.163	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.846	0.925	11.367	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.056	-0.021	12.846	0.021	0.021	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.067	-0.043	4.621	0.517	0.619	-0.001	-0.003	-0.098	0.000
81	A	84	GLN	0	-0.018	-0.016	9.362	0.032	0.032	0.000	0.000	0.000	0.000
82	A	85	GLY	0	-0.002	0.011	7.013	0.051	0.051	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.013	-0.028	6.712	0.379	0.379	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.797	-0.832	1.561	-31.700	-41.374	25.919	-11.064	-5.181	-0.096
85	A	88	ASP	-1	-0.771	-0.872	6.239	-0.486	-0.486	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.008	-0.004	7.262	0.030	0.030	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.026	-0.048	8.711	0.351	0.351	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.833	-0.902	8.654	-0.187	-0.187	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.029	0.010	8.040	0.193	0.193	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.904	0.953	10.001	0.818	0.818	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.033	0.009	13.204	0.079	0.079	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.005	-0.009	12.004	0.049	0.049	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.001	-0.003	12.587	0.043	0.043	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.037	-0.022	15.455	0.018	0.018	0.000	0.000	0.000	0.000
95	A	98	SER	0	0.004	-0.022	17.789	0.012	0.012	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.041	-0.014	16.996	0.023	0.023	0.000	0.000	0.000	0.000
97	A	100	GLN	0	-0.051	-0.043	18.989	0.020	0.020	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.885	-0.927	21.490	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.027	-0.005	20.743	0.006	0.006	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.054	-0.018	21.325	0.008	0.008	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.860	-0.905	24.960	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.165	-0.089	26.960	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)