FMO DATABASE

FMODB ID: N966Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-836798.167172
FMO2-HF: Nuclear repulsion	794677.701729
FMO2-HF: Total energy	-42120.465443
FMO2-MP2: Total energy	-42242.679738

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.
-48.064	-49.259	30.194	-15.712	-13.285	-0.142

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 : -0.044 / q_NPA : -0.026

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	4	ALA	0	0.048	0.040	3.892	-2.229	-0.510	-0.009	-0.813	-0.897	0.003
4	A	5	ARG	1	0.878	0.923	5.581	-0.842	-0.828	-0.001	-0.003	-0.010	0.000
5	A	6	THR	0	0.036	0.030	9.028	-0.203	-0.203	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.050	-0.028	11.986	0.077	0.077	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.019	0.022	14.565	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.014	-0.016	18.258	0.023	0.023	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.014	0.003	21.480	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.095	0.032	24.439	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.042	-0.013	25.976	0.013	0.013	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.037	-0.014	24.945	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.012	-0.014	23.142	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.009	0.014	16.465	0.025	0.025	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.012	-0.022	18.189	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.044	0.024	11.816	0.056	0.056	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.039	-0.016	13.657	0.018	0.018	0.000	0.000	0.000	0.000
18	A	19	CYS	0	-0.063	-0.020	6.747	0.411	0.411	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.009	-0.001	9.404	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.013	-0.011	7.547	0.029	0.029	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.862	-0.928	7.023	2.597	2.597	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.913	0.931	10.123	-0.675	-0.675	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.870	-0.925	9.134	0.696	0.696	0.000	0.000	0.000	0.000
24	A	25	HIS	0	0.097	0.036	6.741	-0.218	-0.218	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.848	0.923	11.074	-0.371	-0.371	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.018	-0.024	14.361	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.060	0.054	10.475	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.018	-0.029	14.294	0.115	0.115	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.766	0.883	11.212	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	31	TYR	0	0.036	0.005	9.659	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	TRP	0	0.053	0.011	10.066	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.039	-0.013	10.968	0.015	0.015	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.858	0.927	11.096	0.521	0.521	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.022	0.002	8.431	0.008	0.008	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.038	-0.012	9.162	0.279	0.279	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.004	0.012	12.193	0.009	0.009	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.040	-0.017	15.076	0.064	0.064	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.011	-0.008	13.602	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.039	0.018	12.594	-0.130	-0.130	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.885	-0.939	13.865	-0.452	-0.452	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.756	0.858	13.811	0.558	0.558	0.000	0.000	0.000	0.000
42	A	44	ILE	0	0.023	0.022	15.085	0.081	0.081	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.009	0.000	16.104	0.072	0.072	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.772	-0.870	15.553	-0.496	-0.496	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.092	-0.056	15.732	0.071	0.071	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.726	0.844	15.976	0.159	0.159	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.087	0.034	19.239	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.007	-0.005	20.168	0.022	0.022	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.011	0.014	18.948	0.023	0.023	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.010	0.009	21.112	0.021	0.021	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.942	0.966	19.954	0.092	0.092	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.749	0.823	20.995	0.140	0.140	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.005	0.011	20.790	0.027	0.027	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.056	0.027	22.518	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.788	0.858	22.158	0.211	0.211	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.035	0.035	17.375	0.010	0.010	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.013	-0.010	19.476	0.014	0.014	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.004	0.012	13.598	0.003	0.003	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.862	0.926	17.304	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.696	-0.825	15.243	0.034	0.034	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.056	-0.033	16.114	0.002	0.002	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.094	0.058	16.211	0.046	0.046	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.033	-0.011	17.287	0.038	0.038	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.031	-0.030	17.384	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.057	-0.013	12.600	0.033	0.033	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.051	0.028	12.052	0.092	0.092	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.008	0.009	9.552	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.052	-0.029	13.762	0.052	0.052	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.053	0.036	12.706	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.068	-0.035	15.642	0.045	0.045	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.022	0.016	15.749	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.794	-0.861	19.931	-0.083	-0.083	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.030	-0.021	23.754	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.023	0.003	19.096	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.018	-0.044	22.599	0.018	0.018	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.903	-0.965	21.863	-0.143	-0.143	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.880	-0.918	20.955	-0.224	-0.224	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.804	-0.851	18.615	-0.277	-0.277	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.018	0.021	16.858	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.037	0.032	14.104	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.022	-0.050	7.856	0.021	0.021	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.099	-0.055	9.284	0.026	0.026	0.000	0.000	0.000	0.000
83	A	85	TRP	0	0.000	-0.027	5.295	0.008	0.008	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.037	0.017	6.251	-0.157	-0.157	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.038	-0.026	7.558	0.403	0.403	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.737	-0.838	10.047	-0.837	-0.837	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.021	-0.046	12.824	0.152	0.152	0.000	0.000	0.000	0.000
88	A	91	PRO	0	-0.082	-0.052	16.053	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	92	TRP	0	-0.044	-0.024	18.571	0.012	0.012	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.029	0.010	17.578	0.015	0.015	0.000	0.000	0.000	0.000
91	A	94	GLN	0	-0.015	-0.015	16.302	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.734	-0.829	15.114	-0.497	-0.497	0.000	0.000	0.000	0.000
93	A	96	PHE	0	0.000	-0.008	7.313	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	97	HIS	0	-0.079	-0.044	8.498	0.205	0.205	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.845	-0.920	1.817	-19.406	-21.118	10.444	-4.907	-3.824	-0.055
96	A	99	PRO	0	-0.039	-0.008	2.273	0.929	1.391	1.597	-0.799	-1.259	-0.001
97	A	100	VAL	0	-0.010	-0.018	2.517	-2.816	-0.704	2.755	-2.097	-2.770	-0.024
98	A	101	VAL	0	-0.050	-0.039	3.769	0.574	0.921	0.013	-0.172	-0.188	-0.001
99	A	102	GLU	-1	-0.822	-0.868	1.698	-26.801	-30.925	15.396	-6.915	-4.358	-0.064
100	A	103	VAL	0	-0.051	-0.043	4.719	0.952	0.939	-0.001	-0.006	0.021	0.000
101	A	104	GLU	-1	-0.825	-0.892	8.419	-0.820	-0.820	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.007	-0.003	10.779	0.156	0.156	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.027	-0.021	14.215	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.036	0.003	17.219	0.019	0.019	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.006	0.018	20.919	0.002	0.002	0.000	0.000	0.000	0.000

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