FMO DATABASE

FMODB ID: 3Q2GL

Calculation Name: 2A7W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A7W

Chain ID: A

ChEMBL ID:

UniProt ID: Q7P0E6

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-615868.649787
FMO2-HF: Nuclear repulsion	579550.097315
FMO2-HF: Total energy	-36318.552472
FMO2-MP2: Total energy	-36424.642127

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:ASP)

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

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.
-30.175	-20.274	7.98	-7.712	-10.168	0.084

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.904 / q_NPA : -0.980

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	0.000	2.649	-22.076	-15.601	1.234	-3.578	-4.131	0.037
4	A	7	LYS	1	0.960	0.997	2.204	-78.952	-75.860	6.715	-3.882	-5.925	0.047
5	A	8	ASN	0	0.069	0.043	3.832	-1.093	-0.759	0.031	-0.252	-0.112	0.000
6	A	9	ILE	0	0.009	0.023	6.047	-6.991	-6.991	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.026	0.003	7.147	-5.022	-5.022	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.826	-0.911	7.314	32.793	32.793	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.111	-0.076	9.662	-4.066	-4.066	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.075	-0.044	10.984	-2.877	-2.877	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.840	-0.938	11.882	23.768	23.768	0.000	0.000	0.000	0.000
12	A	15	ALA	0	-0.036	-0.001	13.687	-1.716	-1.716	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.848	0.922	15.393	-20.968	-20.968	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.944	0.995	17.144	-16.644	-16.644	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.978	-0.990	18.655	13.171	13.171	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.009	0.014	20.876	-0.467	-0.467	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.012	-0.020	22.745	-0.446	-0.446	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.051	0.017	24.577	0.473	0.473	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.008	-0.020	26.046	0.215	0.215	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.081	-0.013	22.238	0.285	0.285	0.000	0.000	0.000	0.000
21	A	24	SER	0	0.028	-0.002	19.696	0.542	0.542	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.005	-0.018	18.807	-0.993	-0.993	0.000	0.000	0.000	0.000
23	A	26	VAL	0	0.053	0.032	15.893	-0.426	-0.426	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.020	0.023	19.048	-0.086	-0.086	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.067	-0.049	21.522	-0.590	-0.590	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.020	-0.018	19.378	-0.613	-0.613	0.000	0.000	0.000	0.000
27	A	30	PHE	0	0.027	0.009	16.073	-0.438	-0.438	0.000	0.000	0.000	0.000
28	A	31	HIS	0	-0.036	-0.007	22.154	-0.238	-0.238	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.883	0.941	25.539	-12.747	-12.747	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.036	0.027	25.001	-0.509	-0.509	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.907	-0.960	23.355	13.221	13.221	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.854	-0.925	24.001	11.728	11.728	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.079	-0.047	25.231	0.100	0.100	0.000	0.000	0.000	0.000
34	A	37	ILE	0	0.003	-0.004	19.197	0.290	0.290	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.019	0.007	21.390	0.557	0.557	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.885	0.948	23.221	-11.252	-11.252	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.985	0.992	20.567	-14.054	-14.054	0.000	0.000	0.000	0.000
38	A	41	VAL	0	0.011	0.026	18.114	0.253	0.253	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.022	-0.020	20.289	0.081	0.081	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.969	-0.981	23.161	12.781	12.781	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.782	-0.900	18.485	15.430	15.430	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.066	-0.017	20.456	0.206	0.206	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.038	-0.028	21.325	-0.283	-0.283	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.867	-0.939	22.209	12.401	12.401	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.028	-0.013	19.074	0.200	0.200	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.067	-0.040	21.495	-0.281	-0.281	0.000	0.000	0.000	0.000
47	A	50	MET	0	-0.055	-0.018	24.653	-0.572	-0.572	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.087	0.051	22.445	-0.307	-0.307	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.082	-0.039	22.899	-0.334	-0.334	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.881	0.926	24.390	-10.861	-10.861	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.884	-0.933	27.623	10.257	10.257	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.808	0.902	26.043	-10.667	-10.667	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.791	-0.882	24.857	12.660	12.660	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.919	0.926	21.254	-12.372	-12.372	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.002	-0.003	20.000	0.815	0.815	0.000	0.000	0.000	0.000
56	A	59	HIS	0	-0.008	0.019	19.667	0.716	0.716	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.016	0.005	18.531	0.544	0.544	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.037	-0.014	14.123	0.805	0.805	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.894	0.945	15.166	-15.448	-15.448	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.753	-0.877	16.502	16.162	16.162	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.015	-0.008	13.150	0.674	0.674	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.044	-0.022	12.056	1.511	1.511	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.817	-0.909	12.801	19.980	19.980	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.021	0.006	15.483	0.253	0.253	0.000	0.000	0.000	0.000
65	A	68	TRP	0	-0.025	-0.024	7.337	1.556	1.556	0.000	0.000	0.000	0.000
66	A	69	PHE	0	-0.029	-0.018	11.502	1.118	1.118	0.000	0.000	0.000	0.000
67	A	70	HIS	0	0.050	0.017	12.505	-0.620	-0.620	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.004	0.012	12.171	-1.260	-1.260	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.033	-0.020	8.207	1.866	1.866	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.031	-0.003	12.091	-0.401	-0.401	0.000	0.000	0.000	0.000
71	A	74	LEU	0	0.009	0.002	15.081	-0.939	-0.939	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.018	-0.017	11.433	-0.647	-0.647	0.000	0.000	0.000	0.000
73	A	76	THR	0	0.033	0.026	12.644	-0.418	-0.418	0.000	0.000	0.000	0.000
74	A	77	TYR	0	-0.065	-0.037	14.854	-1.169	-1.169	0.000	0.000	0.000	0.000
75	A	78	HIS	0	-0.043	-0.024	17.678	-1.104	-1.104	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.020	0.000	17.047	-0.304	-0.304	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.048	-0.007	14.196	0.066	0.066	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.786	0.856	6.513	-34.385	-34.385	0.000	0.000	0.000	0.000
79	A	82	PRO	0	0.023	0.004	6.103	-0.300	-0.300	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.783	-0.882	5.302	45.536	45.536	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.846	-0.909	7.437	23.120	23.120	0.000	0.000	0.000	0.000
82	A	85	VAL	0	0.015	-0.001	9.926	-1.789	-1.789	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.025	-0.009	5.665	-0.965	-0.965	0.000	0.000	0.000	0.000
84	A	87	MET	0	-0.036	-0.029	8.846	-2.317	-2.317	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.913	-0.951	11.131	16.524	16.524	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.042	-0.036	10.047	-1.627	-1.627	0.000	0.000	0.000	0.000
87	A	90	HIS	0	-0.074	-0.028	11.444	-1.050	-1.050	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.923	0.956	13.249	-17.618	-17.618	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.849	0.946	16.147	-19.373	-19.373	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.931	-0.963	15.708	17.036	17.036	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.031	-0.008	15.704	0.806	0.806	0.000	0.000	0.000	0.000

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