FMO DATABASE

FMODB ID: 9G5Q2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-614615.801061
FMO2-HF: Nuclear repulsion	578296.07232
FMO2-HF: Total energy	-36319.728741
FMO2-MP2: Total energy	-36425.717025

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.
-52.532	-48.629	24.049	-12.751	-15.2	0.137

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 : -0.737 / q_NPA : -0.876

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	0.017	-0.008	1.845	-27.910	-27.425	12.533	-6.583	-6.435	0.072
4	A	7	LYS	1	0.859	0.920	1.956	-89.207	-87.386	10.918	-5.229	-7.509	0.071
5	A	8	ASN	0	0.046	0.029	2.602	-8.813	-7.354	0.599	-0.936	-1.122	-0.006
6	A	9	ILE	0	0.004	0.016	5.408	-7.513	-7.513	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.049	0.024	6.804	-5.325	-5.325	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.803	-0.893	6.441	34.692	34.692	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.080	-0.053	9.233	-4.528	-4.528	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.054	-0.023	10.973	-3.029	-3.029	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.813	-0.914	10.932	25.584	25.584	0.000	0.000	0.000	0.000
12	A	15	ALA	0	-0.037	-0.013	13.470	-1.770	-1.770	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.804	0.890	14.724	-20.947	-20.947	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.802	0.894	16.825	-16.854	-16.854	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.851	-0.921	18.440	13.753	13.753	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.034	0.004	20.652	-0.576	-0.576	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.015	-0.002	22.582	-0.337	-0.337	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.047	0.018	24.711	0.393	0.393	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.016	-0.023	25.411	0.365	0.365	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.047	-0.006	22.142	0.059	0.059	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.013	-0.019	19.419	0.845	0.845	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.007	-0.003	18.641	-0.719	-0.719	0.000	0.000	0.000	0.000
23	A	26	VAL	0	0.074	0.052	15.892	-0.445	-0.445	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.037	0.030	19.157	-0.105	-0.105	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.052	-0.044	21.484	-0.701	-0.701	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.038	-0.019	18.995	-0.580	-0.580	0.000	0.000	0.000	0.000
27	A	30	PHE	0	0.024	0.013	15.817	-0.271	-0.271	0.000	0.000	0.000	0.000
28	A	31	HIS	0	-0.024	-0.010	22.066	-0.288	-0.288	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.842	0.917	25.317	-12.980	-12.980	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.037	0.040	25.051	-0.435	-0.435	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.821	-0.922	22.566	14.114	14.114	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.896	-0.941	23.911	11.800	11.800	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.024	-0.015	24.981	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.003	0.003	18.890	0.313	0.313	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.006	0.004	21.131	0.453	0.453	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.860	0.919	22.992	-11.702	-11.702	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.791	0.896	19.652	-14.383	-14.383	0.000	0.000	0.000	0.000
38	A	41	VAL	0	0.027	0.006	17.603	0.222	0.222	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.012	-0.012	20.065	0.064	0.064	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.879	-0.918	23.039	12.173	12.173	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.770	-0.880	18.406	14.818	14.818	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.031	0.001	20.585	0.210	0.210	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.021	-0.015	21.374	-0.321	-0.321	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.848	-0.933	22.379	11.818	11.818	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.026	-0.022	19.226	0.113	0.113	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.052	-0.036	21.628	-0.277	-0.277	0.000	0.000	0.000	0.000
47	A	50	MET	0	-0.051	-0.012	24.748	-0.630	-0.630	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.085	0.049	22.738	-0.300	-0.300	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.076	-0.033	23.187	-0.295	-0.295	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.897	0.944	24.794	-11.008	-11.008	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.870	-0.924	27.913	10.014	10.014	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.758	0.874	26.096	-10.518	-10.518	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.791	-0.886	24.319	12.871	12.871	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.960	0.956	21.315	-12.325	-12.325	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.031	-0.004	20.032	0.866	0.866	0.000	0.000	0.000	0.000
56	A	59	HIS	0	-0.054	-0.018	19.691	0.678	0.678	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.015	0.004	19.306	0.662	0.662	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.038	-0.025	14.514	0.818	0.818	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.920	0.972	15.161	-14.850	-14.850	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.777	-0.905	16.043	16.333	16.333	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.007	0.003	13.577	0.460	0.460	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.009	-0.005	11.864	1.459	1.459	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.871	-0.943	12.372	20.186	20.186	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.023	0.011	15.102	0.294	0.294	0.000	0.000	0.000	0.000
65	A	68	TRP	0	-0.026	-0.003	7.710	1.428	1.428	0.000	0.000	0.000	0.000
66	A	69	PHE	0	-0.015	-0.012	10.937	1.317	1.317	0.000	0.000	0.000	0.000
67	A	70	HIS	0	0.038	0.010	12.051	-0.519	-0.519	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.014	-0.011	12.869	-1.226	-1.226	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.026	-0.005	7.722	2.202	2.202	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.031	0.000	11.796	-0.523	-0.523	0.000	0.000	0.000	0.000
71	A	74	LEU	0	0.019	0.004	15.034	-0.791	-0.791	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.031	-0.012	11.293	-0.742	-0.742	0.000	0.000	0.000	0.000
73	A	76	THR	0	0.024	0.004	12.881	-0.440	-0.440	0.000	0.000	0.000	0.000
74	A	77	TYR	0	-0.050	-0.027	14.747	-1.213	-1.213	0.000	0.000	0.000	0.000
75	A	78	HIS	0	-0.059	-0.035	17.658	-0.845	-0.845	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.043	-0.001	16.584	-0.449	-0.449	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.052	-0.014	13.830	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.750	0.820	6.314	-36.248	-36.248	0.000	0.000	0.000	0.000
79	A	82	PRO	0	0.029	-0.003	5.677	-0.729	-0.729	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.756	-0.852	5.034	47.457	47.595	-0.001	-0.003	-0.134	0.000
81	A	84	ASP	-1	-0.818	-0.903	7.294	23.869	23.869	0.000	0.000	0.000	0.000
82	A	85	VAL	0	0.000	-0.004	10.119	-2.067	-2.067	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.022	-0.010	5.690	-1.339	-1.339	0.000	0.000	0.000	0.000
84	A	87	MET	0	-0.035	-0.018	9.115	-2.497	-2.497	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.809	-0.889	11.391	16.266	16.266	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.018	-0.015	10.608	-1.464	-1.464	0.000	0.000	0.000	0.000
87	A	90	HIS	0	-0.040	-0.018	11.041	-0.935	-0.935	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.854	0.939	13.780	-17.762	-17.762	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.793	0.893	16.603	-19.436	-19.436	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.912	-0.955	15.833	17.242	17.242	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.055	-0.025	16.563	0.438	0.438	0.000	0.000	0.000	0.000

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