FMO DATABASE

FMODB ID: 7G85K

Calculation Name: 2DWY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DWY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UJY5

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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1078912.157226
FMO2-HF: Nuclear repulsion	1028674.066563
FMO2-HF: Total energy	-50238.090663
FMO2-MP2: Total energy	-50385.473902

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:511:ASN)

Summations of interaction energy for fragment #1(A:511:ASN)

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.
-0.422	1.954	-0.004	-1.025	-1.349	0.005

Interaction energy analysis for fragmet #1(A:511:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.004

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	513	LEU	0	0.013	0.007	3.862	2.124	4.152	-0.004	-0.948	-1.077	0.005
4	A	514	PRO	0	-0.020	-0.012	6.133	-0.961	-0.961	0.000	0.000	0.000	0.000
5	A	515	VAL	0	0.011	0.021	9.789	0.001	0.001	0.000	0.000	0.000	0.000
6	A	516	THR	0	-0.032	-0.027	12.157	0.061	0.061	0.000	0.000	0.000	0.000
7	A	517	VAL	0	-0.026	-0.008	15.508	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	518	TYR	0	-0.038	-0.016	18.418	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	519	ASP	-1	-0.892	-0.962	19.010	0.271	0.271	0.000	0.000	0.000	0.000
10	A	520	GLN	0	0.048	0.028	21.325	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	521	HIS	0	0.013	0.010	24.882	0.016	0.016	0.000	0.000	0.000	0.000
12	A	522	GLY	0	0.048	0.027	24.009	0.006	0.006	0.000	0.000	0.000	0.000
13	A	523	PHE	0	-0.038	-0.013	23.892	0.025	0.025	0.000	0.000	0.000	0.000
14	A	524	ARG	1	0.980	0.985	14.594	-0.498	-0.498	0.000	0.000	0.000	0.000
15	A	525	ILE	0	-0.005	-0.010	19.404	0.012	0.012	0.000	0.000	0.000	0.000
16	A	526	LEU	0	-0.013	-0.009	12.973	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	527	PHE	0	-0.026	-0.012	13.564	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	528	HIS	0	0.038	0.007	10.897	0.155	0.155	0.000	0.000	0.000	0.000
19	A	529	PHE	0	0.006	-0.001	7.555	-0.128	-0.128	0.000	0.000	0.000	0.000
20	A	530	ALA	0	0.018	0.009	8.028	0.056	0.056	0.000	0.000	0.000	0.000
21	A	531	ARG	1	0.968	0.978	7.296	1.549	1.549	0.000	0.000	0.000	0.000
22	A	532	ASP	-1	-0.913	-0.960	10.700	-0.507	-0.507	0.000	0.000	0.000	0.000
23	A	533	PRO	0	-0.010	-0.008	11.952	-0.097	-0.097	0.000	0.000	0.000	0.000
24	A	534	LEU	0	-0.023	-0.009	13.018	0.085	0.085	0.000	0.000	0.000	0.000
25	A	535	PRO	0	-0.004	-0.017	14.263	-0.100	-0.100	0.000	0.000	0.000	0.000
26	A	536	GLY	0	0.079	0.071	14.600	0.063	0.063	0.000	0.000	0.000	0.000
27	A	537	ARG	1	0.839	0.904	15.342	0.521	0.521	0.000	0.000	0.000	0.000
28	A	538	SER	0	0.018	-0.005	12.196	-0.162	-0.162	0.000	0.000	0.000	0.000
29	A	539	ASP	-1	-0.894	-0.949	13.642	-0.854	-0.854	0.000	0.000	0.000	0.000
30	A	540	VAL	0	-0.045	-0.017	14.800	0.089	0.089	0.000	0.000	0.000	0.000
31	A	541	LEU	0	-0.005	0.024	9.663	-0.127	-0.127	0.000	0.000	0.000	0.000
32	A	542	VAL	0	0.006	-0.001	12.156	0.212	0.212	0.000	0.000	0.000	0.000
33	A	543	VAL	0	-0.001	-0.004	12.143	-0.100	-0.100	0.000	0.000	0.000	0.000
34	A	544	VAL	0	0.002	-0.008	13.204	0.088	0.088	0.000	0.000	0.000	0.000
35	A	545	VAL	0	0.012	0.006	14.874	0.045	0.045	0.000	0.000	0.000	0.000
36	A	546	SER	0	-0.012	-0.001	16.679	0.062	0.062	0.000	0.000	0.000	0.000
37	A	547	MET	0	0.000	-0.001	18.561	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	548	LEU	0	0.024	0.019	19.189	0.011	0.011	0.000	0.000	0.000	0.000
39	A	549	SER	0	0.006	0.004	22.063	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	550	THR	0	-0.034	-0.029	23.553	0.028	0.028	0.000	0.000	0.000	0.000
41	A	551	ALA	0	0.035	0.024	25.592	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	552	PRO	0	0.023	0.011	28.443	0.003	0.003	0.000	0.000	0.000	0.000
43	A	553	GLN	0	-0.013	-0.017	31.822	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	554	PRO	0	-0.026	-0.020	31.670	0.005	0.005	0.000	0.000	0.000	0.000
45	A	555	ILE	0	0.008	0.028	27.936	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	556	ARG	1	0.946	0.960	31.305	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	557	ASN	0	0.007	-0.006	33.064	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	558	ILE	0	0.010	0.009	26.948	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	559	VAL	0	-0.039	-0.006	29.701	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	560	PHE	0	0.044	0.007	20.886	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	561	GLN	0	-0.050	-0.016	25.725	0.002	0.002	0.000	0.000	0.000	0.000
52	A	562	SER	0	0.034	0.002	21.979	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	563	ALA	0	-0.027	-0.008	23.769	0.011	0.011	0.000	0.000	0.000	0.000
54	A	564	VAL	0	0.027	0.011	19.879	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	565	PRO	0	0.001	0.001	21.509	0.044	0.044	0.000	0.000	0.000	0.000
56	A	566	LYS	1	0.986	0.981	24.237	0.268	0.268	0.000	0.000	0.000	0.000
57	A	567	VAL	0	-0.006	0.012	23.087	0.022	0.022	0.000	0.000	0.000	0.000
58	A	568	MET	0	-0.023	0.016	18.763	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	569	LYS	1	0.903	0.950	22.244	0.396	0.396	0.000	0.000	0.000	0.000
60	A	570	VAL	0	0.030	0.007	21.280	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	571	LYS	1	0.938	0.979	20.931	0.289	0.289	0.000	0.000	0.000	0.000
62	A	572	LEU	0	0.034	0.017	21.934	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	573	GLN	0	-0.006	-0.001	21.306	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	574	PRO	0	0.019	-0.003	24.622	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	575	PRO	0	-0.011	0.011	24.424	0.000	0.000	0.000	0.000	0.000	0.000
66	A	576	SER	0	0.030	0.007	24.362	0.004	0.004	0.000	0.000	0.000	0.000
67	A	577	GLY	0	0.006	-0.006	26.230	0.012	0.012	0.000	0.000	0.000	0.000
68	A	578	THR	0	0.007	-0.007	28.139	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	579	GLU	-1	-0.938	-0.963	30.525	0.038	0.038	0.000	0.000	0.000	0.000
70	A	580	LEU	0	-0.030	-0.017	25.407	0.012	0.012	0.000	0.000	0.000	0.000
71	A	581	PRO	0	0.018	0.002	29.617	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	582	ALA	0	-0.007	0.010	30.160	0.008	0.008	0.000	0.000	0.000	0.000
73	A	583	PHE	0	-0.002	0.017	25.884	0.009	0.009	0.000	0.000	0.000	0.000
74	A	584	ASN	0	0.018	-0.006	29.621	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	585	PRO	0	0.007	-0.003	29.063	0.011	0.011	0.000	0.000	0.000	0.000
76	A	586	ILE	0	-0.014	0.005	29.847	0.014	0.014	0.000	0.000	0.000	0.000
77	A	587	VAL	0	-0.052	-0.018	30.591	0.004	0.004	0.000	0.000	0.000	0.000
78	A	588	HIS	0	0.022	0.006	27.125	0.029	0.029	0.000	0.000	0.000	0.000
79	A	589	PRO	0	0.003	0.019	23.670	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	590	SER	0	-0.008	-0.010	25.393	0.001	0.001	0.000	0.000	0.000	0.000
81	A	591	ALA	0	0.006	-0.015	21.635	0.014	0.014	0.000	0.000	0.000	0.000
82	A	592	ILE	0	-0.050	0.005	23.437	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	593	THR	0	0.006	-0.006	18.736	0.030	0.030	0.000	0.000	0.000	0.000
84	A	594	GLN	0	-0.010	-0.022	19.874	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	595	VAL	0	0.004	0.020	17.205	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	596	LEU	0	-0.022	-0.014	17.723	0.011	0.011	0.000	0.000	0.000	0.000
87	A	597	LEU	0	-0.040	-0.002	16.854	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	598	LEU	0	0.030	0.011	14.975	0.052	0.052	0.000	0.000	0.000	0.000
89	A	599	ALA	0	-0.001	-0.001	16.489	-0.108	-0.108	0.000	0.000	0.000	0.000
90	A	600	ASN	0	0.011	-0.024	16.026	0.176	0.176	0.000	0.000	0.000	0.000
91	A	601	PRO	0	0.029	0.012	17.766	-0.085	-0.085	0.000	0.000	0.000	0.000
92	A	602	GLN	0	0.019	0.006	20.026	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	603	LYS	1	0.881	0.955	13.928	1.275	1.275	0.000	0.000	0.000	0.000
94	A	604	GLU	-1	-0.894	-0.936	17.642	-0.603	-0.603	0.000	0.000	0.000	0.000
95	A	605	LYS	1	0.981	0.972	16.671	0.553	0.553	0.000	0.000	0.000	0.000
96	A	606	VAL	0	-0.005	0.008	14.953	0.098	0.098	0.000	0.000	0.000	0.000
97	A	607	ARG	1	0.967	0.999	16.926	0.393	0.393	0.000	0.000	0.000	0.000
98	A	608	LEU	0	-0.047	-0.023	18.177	0.024	0.024	0.000	0.000	0.000	0.000
99	A	609	ARG	1	0.814	0.908	20.319	0.297	0.297	0.000	0.000	0.000	0.000
100	A	610	TYR	0	-0.031	-0.041	21.991	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	611	LYS	1	0.921	0.952	24.226	0.123	0.123	0.000	0.000	0.000	0.000
102	A	612	LEU	0	0.030	0.010	25.174	0.000	0.000	0.000	0.000	0.000	0.000
103	A	613	THR	0	-0.027	-0.018	27.784	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	614	PHE	0	0.023	0.022	27.852	0.003	0.003	0.000	0.000	0.000	0.000
105	A	615	THR	0	0.008	0.020	31.878	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	616	MET	0	-0.009	-0.004	30.931	0.013	0.013	0.000	0.000	0.000	0.000
107	A	617	GLY	0	-0.005	0.008	34.180	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	618	ASP	-1	-0.942	-0.970	37.051	0.027	0.027	0.000	0.000	0.000	0.000
109	A	619	GLN	0	-0.006	0.004	36.268	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	620	THR	0	-0.019	-0.027	35.483	0.004	0.004	0.000	0.000	0.000	0.000
111	A	621	TYR	0	0.004	0.011	30.942	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	622	ASN	0	-0.039	-0.043	31.572	0.001	0.001	0.000	0.000	0.000	0.000
113	A	623	GLU	-1	-0.812	-0.889	24.890	-0.085	-0.085	0.000	0.000	0.000	0.000
114	A	624	MET	0	-0.061	-0.050	27.244	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	625	GLY	0	0.043	0.039	24.523	0.011	0.011	0.000	0.000	0.000	0.000
116	A	626	ASP	-1	-0.864	-0.931	21.734	-0.354	-0.354	0.000	0.000	0.000	0.000
117	A	627	VAL	0	0.013	0.012	15.978	0.009	0.009	0.000	0.000	0.000	0.000
118	A	628	ASP	-1	-0.906	-0.975	16.504	-0.664	-0.664	0.000	0.000	0.000	0.000
119	A	629	GLN	0	0.003	0.016	11.749	-0.161	-0.161	0.000	0.000	0.000	0.000
120	A	630	PHE	0	-0.045	-0.024	11.360	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	631	PRO	0	0.009	0.008	6.616	-0.081	-0.081	0.000	0.000	0.000	0.000
122	A	632	PRO	0	0.052	0.019	7.619	0.456	0.456	0.000	0.000	0.000	0.000
123	A	633	PRO	0	0.049	0.009	9.515	-0.384	-0.384	0.000	0.000	0.000	0.000
124	A	634	GLU	-1	-0.979	-0.984	10.506	-1.592	-1.592	0.000	0.000	0.000	0.000
125	A	635	THR	0	-0.007	-0.011	4.483	-0.178	-0.137	-0.001	-0.003	-0.037	0.000
126	A	636	TRP	0	-0.017	-0.013	6.984	-0.508	-0.508	0.000	0.000	0.000	0.000
127	A	637	GLY	0	0.026	0.007	9.431	0.116	0.116	0.000	0.000	0.000	0.000
128	A	638	SER	0	-0.062	-0.024	5.917	0.028	0.028	0.000	0.000	0.000	0.000
129	A	639	LEU	0	-0.008	0.024	3.828	-1.794	-1.487	0.001	-0.074	-0.235	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:511:ASN)