FMO DATABASE

FMODB ID: 22Z8R

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	OptHSide
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	-1080159.371161
FMO2-HF: Nuclear repulsion	1029920.495507
FMO2-HF: Total energy	-50238.875654
FMO2-MP2: Total energy	-50386.246212

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.
0.545	2.865	0.005	-0.864	-1.461	0.003

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 : -0.009 / q_NPA : -0.015

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	0.013	0.010	3.862	1.258	3.127	0.003	-0.755	-1.118	0.003
4	A	514	PRO	0	-0.016	-0.013	6.040	-0.751	-0.751	0.000	0.000	0.000	0.000
5	A	515	VAL	0	0.016	0.020	9.539	0.026	0.026	0.000	0.000	0.000	0.000
6	A	516	THR	0	-0.027	-0.022	12.157	0.051	0.051	0.000	0.000	0.000	0.000
7	A	517	VAL	0	-0.026	-0.006	15.508	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	518	TYR	0	-0.051	-0.030	18.418	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	519	ASP	-1	-0.819	-0.912	18.674	0.343	0.343	0.000	0.000	0.000	0.000
10	A	520	GLN	0	0.047	0.039	21.444	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	521	HIS	0	0.027	0.016	25.052	0.015	0.015	0.000	0.000	0.000	0.000
12	A	522	GLY	0	0.044	0.026	24.207	0.003	0.003	0.000	0.000	0.000	0.000
13	A	523	PHE	0	-0.042	-0.015	23.884	0.023	0.023	0.000	0.000	0.000	0.000
14	A	524	ARG	1	0.913	0.932	14.937	-0.479	-0.479	0.000	0.000	0.000	0.000
15	A	525	ILE	0	-0.018	-0.009	19.113	0.010	0.010	0.000	0.000	0.000	0.000
16	A	526	LEU	0	-0.004	-0.006	12.741	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	527	PHE	0	-0.025	-0.014	13.686	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	528	HIS	0	0.024	-0.006	10.583	0.142	0.142	0.000	0.000	0.000	0.000
19	A	529	PHE	0	0.006	0.002	7.586	-0.119	-0.119	0.000	0.000	0.000	0.000
20	A	530	ALA	0	0.021	0.011	7.914	0.157	0.157	0.000	0.000	0.000	0.000
21	A	531	ARG	1	0.957	0.975	7.408	0.731	0.731	0.000	0.000	0.000	0.000
22	A	532	ASP	-1	-0.899	-0.952	10.482	-0.247	-0.247	0.000	0.000	0.000	0.000
23	A	533	PRO	0	-0.015	-0.017	12.097	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	534	LEU	0	-0.016	0.000	13.158	0.055	0.055	0.000	0.000	0.000	0.000
25	A	535	PRO	0	-0.017	-0.029	14.166	-0.071	-0.071	0.000	0.000	0.000	0.000
26	A	536	GLY	0	0.077	0.071	14.391	0.028	0.028	0.000	0.000	0.000	0.000
27	A	537	ARG	1	0.790	0.853	15.011	0.380	0.380	0.000	0.000	0.000	0.000
28	A	538	SER	0	0.047	0.016	12.132	-0.106	-0.106	0.000	0.000	0.000	0.000
29	A	539	ASP	-1	-0.828	-0.895	13.392	-0.672	-0.672	0.000	0.000	0.000	0.000
30	A	540	VAL	0	-0.039	-0.023	14.582	0.064	0.064	0.000	0.000	0.000	0.000
31	A	541	LEU	0	-0.008	0.026	9.877	-0.078	-0.078	0.000	0.000	0.000	0.000
32	A	542	VAL	0	0.004	0.000	11.857	0.145	0.145	0.000	0.000	0.000	0.000
33	A	543	VAL	0	0.002	-0.001	11.882	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	544	VAL	0	0.000	-0.010	13.265	0.054	0.054	0.000	0.000	0.000	0.000
35	A	545	VAL	0	0.017	0.007	14.814	0.040	0.040	0.000	0.000	0.000	0.000
36	A	546	SER	0	-0.008	0.007	16.240	0.051	0.051	0.000	0.000	0.000	0.000
37	A	547	MET	0	-0.007	-0.004	18.028	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	548	LEU	0	0.018	0.021	18.972	0.006	0.006	0.000	0.000	0.000	0.000
39	A	549	SER	0	0.016	0.005	21.684	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	550	THR	0	-0.025	-0.027	23.333	0.022	0.022	0.000	0.000	0.000	0.000
41	A	551	ALA	0	0.029	0.025	25.580	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	552	PRO	0	0.025	0.009	28.475	0.002	0.002	0.000	0.000	0.000	0.000
43	A	553	GLN	0	-0.010	-0.012	31.812	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	554	PRO	0	-0.020	-0.019	31.495	0.007	0.007	0.000	0.000	0.000	0.000
45	A	555	ILE	0	-0.006	0.020	27.664	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	556	ARG	1	0.890	0.919	30.990	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	557	ASN	0	-0.005	-0.014	32.716	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	558	ILE	0	0.002	0.008	26.524	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	559	VAL	0	-0.038	-0.014	29.682	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	560	PHE	0	0.045	0.010	20.914	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	561	GLN	0	-0.023	0.001	25.762	0.001	0.001	0.000	0.000	0.000	0.000
52	A	562	SER	0	0.043	0.006	21.941	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	563	ALA	0	-0.022	-0.007	23.685	0.008	0.008	0.000	0.000	0.000	0.000
54	A	564	VAL	0	0.030	0.018	19.601	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	565	PRO	0	-0.001	-0.002	21.291	0.035	0.035	0.000	0.000	0.000	0.000
56	A	566	LYS	1	0.997	0.987	24.012	0.207	0.207	0.000	0.000	0.000	0.000
57	A	567	VAL	0	-0.009	0.004	22.346	0.017	0.017	0.000	0.000	0.000	0.000
58	A	568	MET	0	-0.035	0.011	18.633	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	569	LYS	1	0.919	0.957	22.125	0.303	0.303	0.000	0.000	0.000	0.000
60	A	570	VAL	0	0.036	0.003	21.230	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	571	LYS	1	0.920	0.976	20.875	0.174	0.174	0.000	0.000	0.000	0.000
62	A	572	LEU	0	0.020	0.020	21.818	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	573	GLN	0	-0.003	0.001	21.837	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	574	PRO	0	0.029	-0.004	24.429	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	575	PRO	0	-0.016	0.008	24.376	0.004	0.004	0.000	0.000	0.000	0.000
66	A	576	SER	0	0.030	0.007	24.547	0.001	0.001	0.000	0.000	0.000	0.000
67	A	577	GLY	0	-0.001	0.000	26.292	0.007	0.007	0.000	0.000	0.000	0.000
68	A	578	THR	0	-0.003	-0.007	27.986	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	579	GLU	-1	-0.868	-0.922	30.001	0.069	0.069	0.000	0.000	0.000	0.000
70	A	580	LEU	0	-0.025	-0.011	24.767	0.011	0.011	0.000	0.000	0.000	0.000
71	A	581	PRO	0	0.022	0.005	29.181	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	582	ALA	0	-0.014	0.009	29.826	0.009	0.009	0.000	0.000	0.000	0.000
73	A	583	PHE	0	0.001	0.011	26.305	0.008	0.008	0.000	0.000	0.000	0.000
74	A	584	ASN	0	0.016	-0.004	29.499	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	585	PRO	0	0.007	-0.007	29.127	0.010	0.010	0.000	0.000	0.000	0.000
76	A	586	ILE	0	-0.028	-0.001	29.850	0.012	0.012	0.000	0.000	0.000	0.000
77	A	587	VAL	0	-0.035	-0.010	30.366	0.003	0.003	0.000	0.000	0.000	0.000
78	A	588	HIS	0	0.025	0.012	26.644	0.028	0.028	0.000	0.000	0.000	0.000
79	A	589	PRO	0	0.001	0.014	23.248	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	590	SER	0	-0.009	-0.006	24.886	0.001	0.001	0.000	0.000	0.000	0.000
81	A	591	ALA	0	0.010	-0.014	21.095	0.014	0.014	0.000	0.000	0.000	0.000
82	A	592	ILE	0	-0.056	-0.007	22.924	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	593	THR	0	0.009	-0.003	18.739	0.034	0.034	0.000	0.000	0.000	0.000
84	A	594	GLN	0	-0.004	-0.016	19.861	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	595	VAL	0	0.003	0.017	16.889	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	596	LEU	0	-0.019	-0.013	17.508	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	597	LEU	0	-0.036	-0.003	16.639	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	598	LEU	0	0.036	0.015	14.654	0.029	0.029	0.000	0.000	0.000	0.000
89	A	599	ALA	0	-0.001	-0.002	16.439	-0.083	-0.083	0.000	0.000	0.000	0.000
90	A	600	ASN	0	-0.002	-0.035	15.725	0.108	0.108	0.000	0.000	0.000	0.000
91	A	601	PRO	0	0.028	0.010	17.504	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	602	GLN	0	0.009	-0.001	19.787	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	603	LYS	1	0.823	0.920	13.100	1.108	1.108	0.000	0.000	0.000	0.000
94	A	604	GLU	-1	-0.825	-0.889	17.172	-0.529	-0.529	0.000	0.000	0.000	0.000
95	A	605	LYS	1	0.894	0.926	16.198	0.474	0.474	0.000	0.000	0.000	0.000
96	A	606	VAL	0	-0.019	-0.001	14.562	0.089	0.089	0.000	0.000	0.000	0.000
97	A	607	ARG	1	0.902	0.957	16.572	0.305	0.305	0.000	0.000	0.000	0.000
98	A	608	LEU	0	-0.055	-0.026	18.174	0.022	0.022	0.000	0.000	0.000	0.000
99	A	609	ARG	1	0.797	0.878	20.134	0.224	0.224	0.000	0.000	0.000	0.000
100	A	610	TYR	0	-0.027	-0.041	21.876	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	611	LYS	1	0.875	0.925	24.168	0.070	0.070	0.000	0.000	0.000	0.000
102	A	612	LEU	0	0.022	0.012	24.978	0.003	0.003	0.000	0.000	0.000	0.000
103	A	613	THR	0	-0.022	-0.013	27.712	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	614	PHE	0	0.037	0.027	27.935	0.004	0.004	0.000	0.000	0.000	0.000
105	A	615	THR	0	0.006	0.019	31.608	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	616	MET	0	0.002	0.003	30.989	0.014	0.014	0.000	0.000	0.000	0.000
107	A	617	GLY	0	0.011	0.017	33.984	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	618	ASP	-1	-0.927	-0.952	36.968	0.046	0.046	0.000	0.000	0.000	0.000
109	A	619	GLN	0	-0.035	-0.021	36.384	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	620	THR	0	-0.011	-0.023	35.124	0.007	0.007	0.000	0.000	0.000	0.000
111	A	621	TYR	0	0.000	0.011	30.890	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	622	ASN	0	-0.047	-0.051	31.598	0.000	0.000	0.000	0.000	0.000	0.000
113	A	623	GLU	-1	-0.816	-0.895	24.960	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	624	MET	0	-0.042	-0.038	27.243	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	625	GLY	0	0.052	0.041	24.522	0.007	0.007	0.000	0.000	0.000	0.000
116	A	626	ASP	-1	-0.806	-0.877	21.698	-0.272	-0.272	0.000	0.000	0.000	0.000
117	A	627	VAL	0	0.035	0.031	15.747	0.007	0.007	0.000	0.000	0.000	0.000
118	A	628	ASP	-1	-0.854	-0.949	16.642	-0.533	-0.533	0.000	0.000	0.000	0.000
119	A	629	GLN	0	-0.046	-0.008	11.804	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	630	PHE	0	-0.040	-0.023	11.142	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	631	PRO	0	-0.003	0.000	6.202	-0.096	-0.096	0.000	0.000	0.000	0.000
122	A	632	PRO	0	0.064	0.025	7.078	0.431	0.431	0.000	0.000	0.000	0.000
123	A	633	PRO	0	0.046	0.010	9.066	-0.289	-0.289	0.000	0.000	0.000	0.000
124	A	634	GLU	-1	-0.966	-0.964	10.068	-1.435	-1.435	0.000	0.000	0.000	0.000
125	A	635	THR	0	0.004	-0.008	4.044	-0.168	-0.086	-0.001	-0.011	-0.069	0.000
126	A	636	TRP	0	-0.019	-0.004	6.843	-0.272	-0.272	0.000	0.000	0.000	0.000
127	A	637	GLY	0	0.037	0.010	9.190	0.163	0.163	0.000	0.000	0.000	0.000
128	A	638	SER	0	-0.029	-0.011	5.087	0.673	0.673	0.000	0.000	0.000	0.000
129	A	639	LEU	0	-0.038	0.011	3.635	-0.754	-0.385	0.003	-0.098	-0.274	0.000

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