FMO DATABASE

FMODB ID: 66J8Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1080894.811729
FMO2-HF: Nuclear repulsion	1030655.67589
FMO2-HF: Total energy	-50239.135839
FMO2-MP2: Total energy	-50386.613804

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.
0.015999999999999	2.3	-0.011	-0.857	-1.414	0.002

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 : -0.007 / q_NPA : -0.013

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	513	LEU	0	0.014	0.010	3.883	2.182	4.050	-0.011	-0.775	-1.081	0.002
4	A	514	PRO	0	-0.016	-0.013	6.278	-0.930	-0.930	0.000	0.000	0.000	0.000
5	A	515	VAL	0	-0.005	0.009	9.893	0.037	0.037	0.000	0.000	0.000	0.000
6	A	516	THR	0	-0.017	-0.016	12.608	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	517	VAL	0	-0.038	-0.014	15.945	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	518	TYR	0	-0.048	-0.034	19.031	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	519	ASP	-1	-0.828	-0.912	19.194	0.689	0.689	0.000	0.000	0.000	0.000
10	A	520	GLN	0	0.042	0.040	21.859	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	521	HIS	0	0.030	0.012	25.536	0.012	0.012	0.000	0.000	0.000	0.000
12	A	522	GLY	0	0.041	0.025	24.794	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	523	PHE	0	-0.041	-0.017	24.561	0.027	0.027	0.000	0.000	0.000	0.000
14	A	524	ARG	1	0.904	0.924	15.786	-0.824	-0.824	0.000	0.000	0.000	0.000
15	A	525	ILE	0	-0.020	-0.012	19.550	0.000	0.000	0.000	0.000	0.000	0.000
16	A	526	LEU	0	0.016	0.012	13.156	0.016	0.016	0.000	0.000	0.000	0.000
17	A	527	PHE	0	-0.021	-0.007	14.171	-0.083	-0.083	0.000	0.000	0.000	0.000
18	A	528	HIS	0	0.018	-0.003	10.937	0.390	0.390	0.000	0.000	0.000	0.000
19	A	529	PHE	0	0.002	-0.004	8.072	-0.307	-0.307	0.000	0.000	0.000	0.000
20	A	530	ALA	0	0.028	0.011	7.921	0.292	0.292	0.000	0.000	0.000	0.000
21	A	531	ARG	1	0.880	0.939	8.531	0.827	0.827	0.000	0.000	0.000	0.000
22	A	532	ASP	-1	-0.864	-0.933	10.957	-0.210	-0.210	0.000	0.000	0.000	0.000
23	A	533	PRO	0	0.006	-0.006	12.293	-0.105	-0.105	0.000	0.000	0.000	0.000
24	A	534	LEU	0	0.005	0.014	13.365	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	535	PRO	0	-0.015	-0.020	13.850	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	536	GLY	0	0.038	0.036	14.296	0.019	0.019	0.000	0.000	0.000	0.000
27	A	537	ARG	1	0.804	0.857	14.628	0.309	0.309	0.000	0.000	0.000	0.000
28	A	538	SER	0	0.078	0.036	11.982	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	539	ASP	-1	-0.833	-0.895	13.361	-0.632	-0.632	0.000	0.000	0.000	0.000
30	A	540	VAL	0	-0.044	-0.025	15.045	0.071	0.071	0.000	0.000	0.000	0.000
31	A	541	LEU	0	-0.007	0.020	10.003	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	542	VAL	0	-0.022	-0.018	12.360	0.103	0.103	0.000	0.000	0.000	0.000
33	A	543	VAL	0	0.003	-0.001	12.203	0.035	0.035	0.000	0.000	0.000	0.000
34	A	544	VAL	0	0.016	0.006	13.769	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	545	VAL	0	0.007	0.001	15.247	0.095	0.095	0.000	0.000	0.000	0.000
36	A	546	SER	0	0.004	0.003	16.769	0.028	0.028	0.000	0.000	0.000	0.000
37	A	547	MET	0	-0.025	-0.009	18.618	0.013	0.013	0.000	0.000	0.000	0.000
38	A	548	LEU	0	0.034	0.025	19.190	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	549	SER	0	0.020	0.010	22.092	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	550	THR	0	-0.037	-0.029	23.425	0.029	0.029	0.000	0.000	0.000	0.000
41	A	551	ALA	0	0.041	0.037	25.746	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	552	PRO	0	0.002	0.000	28.708	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	553	GLN	0	0.013	-0.012	31.850	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	554	PRO	0	-0.030	-0.017	31.765	0.014	0.014	0.000	0.000	0.000	0.000
45	A	555	ILE	0	0.004	0.026	27.985	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	556	ARG	1	0.908	0.917	31.212	-0.175	-0.175	0.000	0.000	0.000	0.000
47	A	557	ASN	0	-0.015	-0.022	32.849	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	558	ILE	0	0.005	0.009	26.872	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	559	VAL	0	-0.037	-0.019	29.925	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	560	PHE	0	0.036	0.018	21.461	0.001	0.001	0.000	0.000	0.000	0.000
51	A	561	GLN	0	-0.007	-0.005	26.518	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	562	SER	0	0.016	-0.009	22.365	0.015	0.015	0.000	0.000	0.000	0.000
53	A	563	ALA	0	-0.025	-0.005	24.233	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	564	VAL	0	0.023	0.013	20.190	0.002	0.002	0.000	0.000	0.000	0.000
55	A	565	PRO	0	0.025	0.007	22.176	0.018	0.018	0.000	0.000	0.000	0.000
56	A	566	LYS	1	0.975	0.972	24.483	0.097	0.097	0.000	0.000	0.000	0.000
57	A	567	VAL	0	0.018	0.018	22.924	0.010	0.010	0.000	0.000	0.000	0.000
58	A	568	MET	0	-0.036	0.016	19.158	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	569	LYS	1	0.905	0.941	21.605	0.230	0.230	0.000	0.000	0.000	0.000
60	A	570	VAL	0	0.058	0.015	21.106	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	571	LYS	1	0.867	0.941	20.913	0.056	0.056	0.000	0.000	0.000	0.000
62	A	572	LEU	0	0.038	0.022	22.014	0.012	0.012	0.000	0.000	0.000	0.000
63	A	573	GLN	0	0.026	0.021	21.944	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	574	PRO	0	0.043	0.012	24.776	0.012	0.012	0.000	0.000	0.000	0.000
65	A	575	PRO	0	-0.005	0.012	24.859	0.011	0.011	0.000	0.000	0.000	0.000
66	A	576	SER	0	0.010	-0.001	24.896	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	577	GLY	0	0.004	0.003	26.733	0.001	0.001	0.000	0.000	0.000	0.000
68	A	578	THR	0	-0.010	-0.011	28.683	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	579	GLU	-1	-0.876	-0.923	30.550	0.172	0.172	0.000	0.000	0.000	0.000
70	A	580	LEU	0	-0.010	-0.002	25.340	0.015	0.015	0.000	0.000	0.000	0.000
71	A	581	PRO	0	0.022	0.003	29.782	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	582	ALA	0	-0.014	0.013	30.342	0.015	0.015	0.000	0.000	0.000	0.000
73	A	583	PHE	0	-0.006	-0.004	27.057	0.005	0.005	0.000	0.000	0.000	0.000
74	A	584	ASN	0	0.038	0.003	29.918	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	585	PRO	0	0.004	-0.003	29.301	0.009	0.009	0.000	0.000	0.000	0.000
76	A	586	ILE	0	-0.031	0.002	30.249	0.009	0.009	0.000	0.000	0.000	0.000
77	A	587	VAL	0	-0.036	-0.018	30.872	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	588	HIS	0	0.028	0.011	26.668	0.038	0.038	0.000	0.000	0.000	0.000
79	A	589	PRO	0	-0.013	0.010	23.371	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	590	SER	0	-0.002	-0.002	24.836	0.005	0.005	0.000	0.000	0.000	0.000
81	A	591	ALA	0	0.017	-0.010	21.663	0.022	0.022	0.000	0.000	0.000	0.000
82	A	592	ILE	0	-0.055	-0.008	23.539	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	593	THR	0	0.011	-0.001	19.054	0.073	0.073	0.000	0.000	0.000	0.000
84	A	594	GLN	0	-0.015	-0.017	20.407	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	595	VAL	0	-0.017	-0.002	17.219	0.038	0.038	0.000	0.000	0.000	0.000
86	A	596	LEU	0	-0.015	-0.004	17.993	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	597	LEU	0	-0.036	-0.009	17.092	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	598	LEU	0	0.039	0.021	15.442	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	599	ALA	0	0.009	0.012	16.600	-0.088	-0.088	0.000	0.000	0.000	0.000
90	A	600	ASN	0	0.000	-0.030	16.257	0.083	0.083	0.000	0.000	0.000	0.000
91	A	601	PRO	0	0.029	0.015	17.875	-0.073	-0.073	0.000	0.000	0.000	0.000
92	A	602	GLN	0	-0.016	-0.017	19.994	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	603	LYS	1	0.825	0.904	13.284	1.111	1.111	0.000	0.000	0.000	0.000
94	A	604	GLU	-1	-0.774	-0.851	17.301	-0.456	-0.456	0.000	0.000	0.000	0.000
95	A	605	LYS	1	0.860	0.900	17.312	0.358	0.358	0.000	0.000	0.000	0.000
96	A	606	VAL	0	-0.040	-0.012	15.347	0.072	0.072	0.000	0.000	0.000	0.000
97	A	607	ARG	1	0.895	0.942	17.417	0.124	0.124	0.000	0.000	0.000	0.000
98	A	608	LEU	0	-0.060	-0.005	18.651	0.006	0.006	0.000	0.000	0.000	0.000
99	A	609	ARG	1	0.823	0.895	20.821	0.037	0.037	0.000	0.000	0.000	0.000
100	A	610	TYR	0	-0.040	-0.053	22.481	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	611	LYS	1	0.910	0.941	24.733	-0.086	-0.086	0.000	0.000	0.000	0.000
102	A	612	LEU	0	0.011	0.021	25.319	0.007	0.007	0.000	0.000	0.000	0.000
103	A	613	THR	0	-0.026	-0.019	27.742	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	614	PHE	0	0.017	0.026	28.501	0.010	0.010	0.000	0.000	0.000	0.000
105	A	615	THR	0	0.011	0.004	31.901	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	616	MET	0	-0.014	0.004	31.471	0.021	0.021	0.000	0.000	0.000	0.000
107	A	617	GLY	0	0.006	0.010	34.400	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	618	ASP	-1	-0.907	-0.937	37.383	0.141	0.141	0.000	0.000	0.000	0.000
109	A	619	GLN	0	-0.048	-0.026	36.789	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	620	THR	0	-0.017	-0.018	35.617	0.012	0.012	0.000	0.000	0.000	0.000
111	A	621	TYR	0	0.027	0.031	31.369	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	622	ASN	0	-0.046	-0.054	31.817	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	623	GLU	-1	-0.809	-0.891	25.602	0.204	0.204	0.000	0.000	0.000	0.000
114	A	624	MET	0	-0.041	-0.045	27.638	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	625	GLY	0	0.054	0.045	24.865	0.002	0.002	0.000	0.000	0.000	0.000
116	A	626	ASP	-1	-0.828	-0.884	22.204	-0.064	-0.064	0.000	0.000	0.000	0.000
117	A	627	VAL	0	0.028	0.021	16.273	0.028	0.028	0.000	0.000	0.000	0.000
118	A	628	ASP	-1	-0.830	-0.926	17.011	-0.121	-0.121	0.000	0.000	0.000	0.000
119	A	629	GLN	0	-0.042	-0.011	12.059	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	630	PHE	0	-0.036	-0.030	11.640	0.124	0.124	0.000	0.000	0.000	0.000
121	A	631	PRO	0	0.003	0.004	6.980	-0.151	-0.151	0.000	0.000	0.000	0.000
122	A	632	PRO	0	0.056	0.020	7.438	0.319	0.319	0.000	0.000	0.000	0.000
123	A	633	PRO	0	0.010	-0.005	9.572	-0.243	-0.243	0.000	0.000	0.000	0.000
124	A	634	GLU	-1	-0.965	-0.959	10.180	-1.768	-1.768	0.000	0.000	0.000	0.000
125	A	635	THR	0	0.026	0.007	4.540	0.111	0.173	-0.001	-0.004	-0.056	0.000
126	A	636	TRP	0	0.003	0.023	6.758	-0.421	-0.421	0.000	0.000	0.000	0.000
127	A	637	GLY	0	0.052	0.022	8.311	0.068	0.068	0.000	0.000	0.000	0.000
128	A	638	SER	0	-0.077	-0.043	5.186	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	639	LEU	0	-0.018	0.007	3.728	-1.112	-0.758	0.001	-0.078	-0.277	0.000

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