FMO DATABASE

FMODB ID: QYK9Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-723907.553517
FMO2-HF: Nuclear repulsion	682727.761634
FMO2-HF: Total energy	-41179.791883
FMO2-MP2: Total energy	-41302.823668

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.
-48.663	-45.685	24.474	-14.601	-12.848	-0.06

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 : -0.032 / q_NPA : -0.051

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	0.039	0.033	2.555	-3.562	0.045	0.964	-1.915	-2.655	0.013
4	A	7	ASP	-1	-0.802	-0.884	2.159	-10.008	-7.207	3.707	-2.581	-3.927	0.024
5	A	8	ILE	0	-0.028	-0.010	3.424	-1.938	-1.013	0.018	-0.311	-0.631	0.001
6	A	9	LYS	1	0.832	0.908	5.401	-1.119	-1.119	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.015	0.013	6.988	-0.258	-0.258	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.767	0.853	5.342	0.032	0.032	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.010	0.017	9.245	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.058	0.027	11.231	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.822	0.882	11.884	0.332	0.332	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.835	0.926	11.259	-0.161	-0.161	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.072	0.056	15.083	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.019	0.003	17.180	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.890	0.957	17.952	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.906	-0.929	19.284	0.210	0.210	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.800	-0.881	21.097	0.029	0.029	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.058	0.032	22.890	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	22	TYR	0	-0.086	-0.056	20.992	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	23	TYR	0	-0.018	-0.044	23.256	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	24	GLN	0	-0.016	-0.008	27.103	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.071	-0.041	26.849	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.869	-0.923	29.976	0.070	0.070	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.035	0.022	31.542	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.945	0.969	33.166	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.948	-0.972	34.652	0.029	0.029	0.000	0.000	0.000	0.000
27	A	30	GLN	0	0.005	-0.003	34.439	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.861	-0.936	37.567	0.030	0.030	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.041	-0.011	39.428	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	33	HIS	0	-0.033	-0.021	40.844	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.033	0.009	41.836	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	35	ALA	0	-0.031	-0.012	43.672	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.976	0.978	45.315	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.012	0.001	45.906	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.873	0.940	46.854	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.977	-0.986	48.952	0.010	0.010	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.831	-0.891	51.860	0.018	0.018	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.798	0.884	53.372	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.104	-0.059	56.443	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.022	-0.008	50.993	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.837	-0.915	54.178	0.033	0.033	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.006	-0.015	52.710	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	TYR	0	-0.008	-0.001	48.748	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.842	-0.914	49.316	0.042	0.042	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.018	0.001	47.171	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.834	0.901	44.787	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.883	0.934	45.321	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	51	GLN	0	0.026	0.013	41.382	0.002	0.002	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.840	-0.900	41.688	0.038	0.038	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.918	-0.964	41.290	0.063	0.063	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.014	0.000	37.426	0.004	0.004	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.018	0.006	36.954	0.004	0.004	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.945	-0.988	36.539	0.055	0.055	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.871	-0.933	35.306	0.097	0.097	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.011	-0.020	31.907	0.010	0.010	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.853	0.927	31.754	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.797	0.899	32.167	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.025	-0.011	26.255	0.008	0.008	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.005	0.005	27.378	0.011	0.011	0.000	0.000	0.000	0.000
60	A	63	PRO	0	-0.012	0.002	27.127	0.004	0.004	0.000	0.000	0.000	0.000
61	A	64	THR	0	0.042	0.019	26.148	0.010	0.010	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.014	0.008	21.219	0.019	0.019	0.000	0.000	0.000	0.000
63	A	66	TYR	0	-0.026	-0.047	22.502	0.009	0.009	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.945	-0.972	23.304	0.128	0.128	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.978	0.985	19.476	-0.245	-0.245	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.022	0.018	18.734	0.023	0.023	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.867	0.928	18.494	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.913	-0.956	18.886	0.240	0.240	0.000	0.000	0.000	0.000
69	A	72	PHE	0	-0.015	-0.026	14.130	0.045	0.045	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.801	0.907	14.207	0.001	0.001	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.850	-0.924	15.407	0.058	0.058	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.850	-0.895	12.062	0.553	0.553	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.020	-0.011	8.889	0.007	0.007	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.818	-0.912	11.854	-0.110	-0.110	0.000	0.000	0.000	0.000
75	A	78	GLN	0	-0.005	-0.006	14.577	-0.089	-0.089	0.000	0.000	0.000	0.000
76	A	79	PHE	0	-0.042	-0.024	5.486	0.049	0.049	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.009	-0.013	8.949	-0.130	-0.130	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.860	0.941	11.576	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.049	-0.018	13.072	0.008	0.008	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.044	-0.029	4.401	0.491	0.593	-0.001	-0.004	-0.096	0.000
81	A	84	GLN	0	-0.018	-0.020	9.534	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	85	GLY	0	-0.022	0.000	6.893	0.002	0.002	0.000	0.000	0.000	0.000
83	A	86	THR	0	0.006	-0.016	6.593	0.318	0.318	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.829	-0.857	1.637	-33.745	-38.202	19.786	-9.790	-5.539	-0.098
85	A	88	ASP	-1	-0.787	-0.869	6.295	-0.555	-0.555	0.000	0.000	0.000	0.000
86	A	89	VAL	0	0.003	-0.007	7.383	-0.202	-0.202	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.053	-0.061	9.079	0.357	0.357	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.814	-0.894	9.026	-0.448	-0.448	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.025	0.012	8.261	0.181	0.181	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.945	0.966	10.245	0.828	0.828	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.012	0.012	13.514	0.100	0.100	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.014	-0.011	12.413	0.057	0.057	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.007	-0.012	13.023	0.051	0.051	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.033	-0.018	15.876	0.029	0.029	0.000	0.000	0.000	0.000
95	A	98	SER	0	0.014	0.011	18.043	0.012	0.012	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.012	-0.008	17.556	0.023	0.023	0.000	0.000	0.000	0.000
97	A	100	GLN	0	-0.061	-0.051	19.538	0.024	0.024	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.903	-0.953	21.806	-0.117	-0.117	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.030	-0.020	21.235	0.010	0.010	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.055	-0.027	21.661	0.010	0.010	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.897	-0.922	25.391	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.122	-0.047	27.600	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)