FMO DATABASE

FMODB ID: 766JK

Calculation Name: 3QMQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QMQ

Chain ID: A

ChEMBL ID:

UniProt ID: P64461

Base Structure: X-ray

Registration Date: 2023-09-21

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-752817.134957
FMO2-HF: Nuclear repulsion	712808.061793
FMO2-HF: Total energy	-40009.073164
FMO2-MP2: Total energy	-40125.102826

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-23.316	-26.389	23.232	-10.339	-9.821	-0.024

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.010

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	2	HIS	0	-0.012	0.000	3.877	2.390	3.867	-0.016	-0.734	-0.728	0.001
4	A	3	VAL	0	0.017	0.002	6.033	-0.161	-0.161	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.051	-0.036	8.768	0.326	0.326	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.028	0.030	12.328	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.061	-0.047	15.062	0.055	0.055	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.768	-0.845	18.548	-0.196	-0.196	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.017	-0.025	21.737	0.012	0.012	0.000	0.000	0.000	0.000
10	A	9	ASN	0	-0.017	-0.007	24.736	0.005	0.005	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.001	-0.001	28.374	0.000	0.000	0.000	0.000	0.000	0.000
12	A	11	HIS	0	0.063	0.035	31.283	0.004	0.004	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.847	-0.916	34.706	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.937	-0.968	36.397	-0.101	-0.101	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.811	0.888	34.097	0.108	0.108	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.008	0.012	31.449	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.862	-0.937	31.334	-0.136	-0.136	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.853	-0.911	32.296	-0.119	-0.119	0.000	0.000	0.000	0.000
19	A	18	PHE	0	0.003	-0.006	24.477	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.006	0.008	27.734	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.837	-0.884	27.953	-0.156	-0.156	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.033	-0.020	27.791	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	22	PHE	0	0.026	-0.019	20.681	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.844	0.907	23.764	0.138	0.138	0.000	0.000	0.000	0.000
25	A	24	GLN	0	-0.002	-0.005	24.471	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	25	ASN	0	-0.014	-0.018	21.714	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	26	HIS	0	-0.046	-0.021	18.660	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.010	-0.011	19.975	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.011	0.017	21.710	0.006	0.006	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.017	-0.037	17.031	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	30	VAL	0	-0.056	-0.025	15.720	-0.066	-0.066	0.000	0.000	0.000	0.000
32	A	31	GLN	0	-0.035	-0.008	16.393	0.009	0.009	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.787	-0.862	15.362	-0.440	-0.440	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.885	-0.938	14.172	-0.350	-0.350	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.010	0.004	10.957	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.058	-0.050	9.922	-0.324	-0.324	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.039	-0.017	5.203	-0.126	-0.126	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.875	0.940	9.103	1.033	1.033	0.000	0.000	0.000	0.000
39	A	38	PHE	0	0.034	0.025	12.127	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.814	-0.899	14.095	-0.583	-0.583	0.000	0.000	0.000	0.000
41	A	40	VAL	0	-0.011	-0.010	16.858	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.009	0.002	17.185	0.026	0.026	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.014	-0.028	21.368	0.004	0.004	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.799	-0.880	24.667	-0.190	-0.190	0.000	0.000	0.000	0.000
45	A	44	PRO	0	-0.043	-0.028	25.088	0.010	0.010	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.950	-0.961	28.176	-0.116	-0.116	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.056	-0.022	29.716	0.010	0.010	0.000	0.000	0.000	0.000
48	A	47	ASN	0	0.048	0.024	29.775	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.020	0.006	30.541	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.799	0.890	25.411	0.165	0.165	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.017	-0.001	23.891	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	51	TYR	0	-0.047	-0.056	19.342	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.013	0.005	17.351	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.017	-0.012	9.579	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.774	-0.872	13.548	-0.528	-0.528	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.013	-0.010	8.028	-0.086	-0.086	0.000	0.000	0.000	0.000
57	A	56	TYR	0	0.005	-0.016	8.839	0.205	0.205	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.912	0.952	5.550	0.150	0.150	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.838	-0.915	5.813	-1.141	-1.141	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.891	-0.966	8.431	0.003	0.003	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.895	-0.934	11.514	-0.149	-0.149	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.013	0.000	11.193	0.026	0.026	0.000	0.000	0.000	0.000
63	A	62	VAL	0	-0.034	-0.017	11.103	0.045	0.045	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.029	-0.021	13.811	0.053	0.053	0.000	0.000	0.000	0.000
65	A	64	PHE	0	0.034	0.012	16.362	0.023	0.023	0.000	0.000	0.000	0.000
66	A	65	HIS	1	0.859	0.934	15.873	0.503	0.503	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.904	0.971	16.145	0.334	0.334	0.000	0.000	0.000	0.000
68	A	67	THR	0	-0.108	-0.072	20.516	0.045	0.045	0.000	0.000	0.000	0.000
69	A	68	THR	0	0.020	0.014	19.981	0.030	0.030	0.000	0.000	0.000	0.000
70	A	69	PRO	0	0.050	0.007	22.961	0.004	0.004	0.000	0.000	0.000	0.000
71	A	70	HIS	0	0.007	0.015	19.700	0.049	0.049	0.000	0.000	0.000	0.000
72	A	71	TYR	0	0.030	0.027	20.255	0.000	0.000	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.828	0.906	23.514	0.183	0.183	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.026	-0.029	26.925	0.014	0.014	0.000	0.000	0.000	0.000
75	A	74	CYS	0	-0.075	-0.007	25.039	0.003	0.003	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.001	-0.014	24.641	0.005	0.005	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.025	0.010	27.263	0.009	0.009	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.949	0.985	30.377	0.142	0.142	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.006	0.006	25.570	0.004	0.004	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.930	-0.965	29.727	-0.119	-0.119	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.080	-0.038	31.793	0.006	0.006	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.031	-0.016	30.612	0.004	0.004	0.000	0.000	0.000	0.000
83	A	82	MET	0	-0.057	-0.021	26.172	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	83	THR	0	0.028	0.016	31.225	0.006	0.006	0.000	0.000	0.000	0.000
85	A	84	GLY	0	-0.015	-0.007	30.612	0.009	0.009	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.024	-0.020	27.226	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.956	1.001	22.412	0.216	0.216	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.863	0.920	21.893	0.185	0.185	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.819	0.917	15.662	0.403	0.403	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.949	0.971	15.060	0.362	0.362	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.047	0.018	10.868	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	91	PHE	0	-0.044	-0.024	8.516	0.079	0.079	0.000	0.000	0.000	0.000
93	A	92	ASN	0	0.047	0.027	5.191	-0.134	-0.134	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.038	0.017	3.860	-0.214	0.255	0.000	-0.219	-0.250	0.000
95	A	94	LEU	0	-0.009	-0.014	1.936	-8.885	-11.814	10.955	-4.200	-3.826	-0.047
96	A	95	MET	0	-0.012	-0.010	2.762	-0.711	0.484	0.818	-0.459	-1.554	-0.009
97	A	96	PRO	0	-0.007	-0.004	1.784	-15.079	-18.364	11.475	-4.727	-3.463	0.031

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)