FMO DATABASE

FMODB ID: G6771

Calculation Name: 2Q87-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q87

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UGN4

Base Structure: X-ray

Registration Date: 2023-06-26

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-836639.742135
FMO2-HF: Nuclear repulsion	794520.217856
FMO2-HF: Total energy	-42119.52428
FMO2-MP2: Total energy	-42241.836504

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-44.676	-33.331	15.546	-12.53	-14.363	-0.089

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : 0.012

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	4	ALA	0	0.073	0.050	3.478	-1.421	1.122	0.018	-1.428	-1.133	0.007
4	A	5	ARG	1	0.895	0.946	6.052	-1.167	-1.167	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.034	0.030	8.694	-0.058	-0.058	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.054	-0.032	11.464	0.005	0.005	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.012	0.005	14.067	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.014	-0.017	17.677	0.007	0.007	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.015	-0.003	20.775	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.072	0.017	23.932	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.076	-0.033	25.188	0.005	0.005	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.043	-0.019	24.316	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.012	-0.021	22.698	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.018	0.013	16.208	0.020	0.020	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.006	-0.002	17.520	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.035	0.018	11.038	0.063	0.063	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.066	-0.036	12.536	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	19	CYS	0	-0.076	-0.043	5.887	0.408	0.408	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.006	-0.001	8.176	-0.120	-0.120	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.029	-0.024	7.329	0.022	0.022	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.883	-0.947	6.542	1.492	1.492	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.913	0.920	9.942	-0.424	-0.424	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.920	-0.949	9.615	0.041	0.041	0.000	0.000	0.000	0.000
24	A	25	HIS	0	0.176	0.091	6.303	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.837	0.917	11.127	-0.137	-0.137	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.075	-0.044	14.319	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.063	0.047	10.670	0.025	0.025	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.064	-0.043	14.381	0.171	0.171	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.758	0.856	11.118	0.201	0.201	0.000	0.000	0.000	0.000
30	A	31	TYR	0	0.040	0.006	9.506	0.034	0.034	0.000	0.000	0.000	0.000
31	A	32	TRP	0	0.045	0.017	9.756	-0.066	-0.066	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.066	-0.019	11.060	0.031	0.031	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.905	0.975	10.952	0.293	0.293	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.025	0.007	8.150	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.017	-0.010	8.984	0.254	0.254	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.003	0.013	11.977	0.010	0.010	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.011	-0.008	14.988	0.031	0.031	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.026	-0.007	13.413	-0.111	-0.111	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.037	0.005	12.411	-0.224	-0.224	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.911	-0.951	13.439	-0.456	-0.456	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.758	0.862	13.597	0.751	0.751	0.000	0.000	0.000	0.000
42	A	44	ILE	0	0.037	0.028	14.898	0.076	0.076	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.043	-0.015	15.542	0.069	0.069	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.732	-0.852	15.216	-0.637	-0.637	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.113	-0.056	15.709	0.060	0.060	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.880	0.933	17.529	0.311	0.311	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.106	0.042	18.386	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.021	-0.021	19.830	0.029	0.029	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.003	0.020	18.853	0.029	0.029	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.017	0.027	20.947	0.031	0.031	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.910	0.945	19.464	0.164	0.164	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.940	0.951	20.159	0.119	0.119	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.009	-0.008	20.678	0.022	0.022	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.058	0.049	22.095	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.802	0.874	22.237	0.125	0.125	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.055	0.057	16.913	0.018	0.018	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.040	-0.022	18.936	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.005	0.022	13.139	0.021	0.021	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.929	0.956	16.732	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.771	-0.872	15.028	-0.134	-0.134	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.070	-0.036	15.868	0.020	0.020	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.109	0.059	15.894	0.041	0.041	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.086	-0.035	16.926	0.032	0.032	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.009	-0.024	17.260	0.018	0.018	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.085	-0.016	12.295	0.035	0.035	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.059	0.024	11.893	0.077	0.077	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.011	0.009	8.837	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.046	-0.026	12.614	0.066	0.066	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.045	0.024	12.218	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.064	-0.037	15.060	0.056	0.056	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.016	0.006	15.969	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.950	-0.978	19.362	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.025	-0.017	23.165	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.006	0.016	18.808	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	77	THR	0	0.074	0.037	22.345	0.013	0.013	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.904	-0.978	21.827	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.975	-0.980	21.393	-0.117	-0.117	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.807	-0.876	18.402	-0.151	-0.151	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.008	0.025	16.838	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.042	0.030	14.623	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.017	-0.030	8.383	0.016	0.016	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.099	-0.082	9.552	-0.155	-0.155	0.000	0.000	0.000	0.000
83	A	85	TRP	0	0.042	0.016	5.278	-0.199	-0.199	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.045	0.013	5.800	-0.408	-0.408	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.032	-0.029	7.091	0.500	0.500	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.752	-0.848	9.439	-1.127	-1.127	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.011	-0.033	12.172	0.173	0.173	0.000	0.000	0.000	0.000
88	A	91	PRO	0	-0.047	-0.035	15.593	0.008	0.008	0.000	0.000	0.000	0.000
89	A	92	TRP	0	-0.059	-0.032	18.204	0.014	0.014	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.037	-0.009	17.520	0.034	0.034	0.000	0.000	0.000	0.000
91	A	94	GLN	0	0.019	0.018	16.087	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.769	-0.857	14.548	-0.808	-0.808	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.005	-0.013	7.532	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	97	HIS	0	-0.077	-0.040	7.999	0.181	0.181	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.839	-0.920	1.925	-26.341	-24.693	7.439	-4.916	-4.171	-0.062
96	A	99	PRO	0	-0.038	-0.001	2.500	0.904	2.058	0.680	-0.627	-1.207	0.001
97	A	100	VAL	0	-0.003	-0.014	2.264	-4.829	-3.292	4.016	-2.160	-3.394	-0.020
98	A	101	VAL	0	-0.077	-0.056	2.815	-0.092	1.373	0.742	-1.009	-1.199	-0.007
99	A	102	GLU	-1	-0.903	-0.933	2.418	-12.271	-9.266	2.652	-2.382	-3.275	-0.008
100	A	103	VAL	0	-0.036	-0.047	4.600	0.333	0.326	-0.001	-0.008	0.016	0.000
101	A	104	GLU	-1	-0.836	-0.896	8.032	-0.124	-0.124	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.021	-0.011	11.178	0.057	0.057	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.025	-0.017	14.221	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.043	0.006	17.406	0.010	0.010	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.039	0.035	20.749	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)