FMO DATABASE

FMODB ID: Q19GY

Calculation Name: 2HWY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HWY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UPR3

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	121
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1022492.835622
FMO2-HF: Nuclear repulsion	974898.936012
FMO2-HF: Total energy	-47593.899611
FMO2-MP2: Total energy	-47733.380248

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:855:PRO)

Summations of interaction energy for fragment #1(A:855:PRO)

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.
-5.444	1.867	2.771	-3.466	-6.615	-0.021

Interaction energy analysis for fragmet #1(A:855:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.002

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	857	LEU	0	0.006	0.012	3.807	-0.538	1.028	-0.021	-0.614	-0.931	0.002
4	A	858	VAL	0	-0.033	-0.041	6.199	0.156	0.156	0.000	0.000	0.000	0.000
5	A	859	PRO	0	-0.034	-0.008	9.807	0.102	0.102	0.000	0.000	0.000	0.000
6	A	860	ASP	-1	-0.757	-0.842	12.702	-0.148	-0.148	0.000	0.000	0.000	0.000
7	A	861	THR	0	-0.011	-0.038	15.957	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	862	GLN	0	0.001	-0.013	19.173	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	863	ALA	0	0.001	0.009	14.775	0.002	0.002	0.000	0.000	0.000	0.000
10	A	864	LEU	0	-0.005	-0.005	14.824	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	865	CYS	0	-0.091	-0.043	17.696	0.017	0.017	0.000	0.000	0.000	0.000
12	A	866	HIS	0	0.016	0.010	20.262	0.012	0.012	0.000	0.000	0.000	0.000
13	A	867	HIS	0	0.014	0.002	17.012	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	868	LEU	0	0.040	0.032	16.582	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	869	PRO	0	-0.031	-0.028	16.816	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	870	VAL	0	0.028	0.033	12.786	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	871	ILE	0	0.024	0.010	12.166	-0.095	-0.095	0.000	0.000	0.000	0.000
18	A	872	ARG	1	0.919	0.966	12.340	0.264	0.264	0.000	0.000	0.000	0.000
19	A	873	GLN	0	0.030	0.017	12.823	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	874	LEU	0	-0.006	-0.003	8.087	-0.063	-0.063	0.000	0.000	0.000	0.000
21	A	875	ALA	0	0.021	0.018	8.179	-0.306	-0.306	0.000	0.000	0.000	0.000
22	A	876	THR	0	-0.036	-0.005	10.147	0.063	0.063	0.000	0.000	0.000	0.000
23	A	877	SER	0	-0.080	-0.044	7.295	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	878	GLY	0	0.022	0.019	8.073	0.137	0.137	0.000	0.000	0.000	0.000
25	A	879	ARG	1	0.888	0.938	4.787	1.009	1.173	-0.001	-0.029	-0.134	0.000
26	A	880	PHE	0	0.022	0.005	2.356	-4.830	-2.248	2.411	-1.529	-3.464	-0.015
27	A	881	ILE	0	-0.004	0.008	3.413	1.041	1.850	0.005	-0.228	-0.585	0.000
28	A	882	VAL	0	0.001	-0.011	5.159	-0.244	-0.283	-0.001	-0.011	0.052	0.000
29	A	883	ILE	0	-0.009	0.004	7.683	0.338	0.338	0.000	0.000	0.000	0.000
30	A	884	ILE	0	0.013	-0.009	10.077	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	885	PRO	0	0.031	-0.004	13.196	0.076	0.076	0.000	0.000	0.000	0.000
32	A	886	ARG	1	0.910	0.953	15.323	0.043	0.043	0.000	0.000	0.000	0.000
33	A	887	THR	0	0.041	0.030	18.225	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	888	VAL	0	-0.069	-0.020	16.381	0.001	0.001	0.000	0.000	0.000	0.000
35	A	889	ILE	0	-0.016	-0.032	17.936	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	890	ASP	-1	-0.797	-0.899	20.213	-0.062	-0.062	0.000	0.000	0.000	0.000
37	A	891	GLY	0	-0.017	-0.005	22.537	0.006	0.006	0.000	0.000	0.000	0.000
38	A	892	LEU	0	-0.061	-0.040	19.251	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	893	ASP	-1	-0.881	-0.958	23.691	-0.109	-0.109	0.000	0.000	0.000	0.000
40	A	894	LEU	0	-0.075	-0.023	26.326	0.006	0.006	0.000	0.000	0.000	0.000
41	A	895	LEU	0	-0.031	-0.021	24.461	0.001	0.001	0.000	0.000	0.000	0.000
42	A	896	LYS	1	0.794	0.884	25.488	0.129	0.129	0.000	0.000	0.000	0.000
43	A	897	LYS	1	1.089	1.083	28.512	0.077	0.077	0.000	0.000	0.000	0.000
44	A	898	GLU	-1	-0.991	-0.990	31.446	-0.082	-0.082	0.000	0.000	0.000	0.000
45	A	899	HIS	0	0.023	0.008	27.266	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	900	PRO	0	0.015	-0.010	28.046	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	901	GLY	0	0.055	0.040	24.534	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	902	ALA	0	0.039	0.013	23.366	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	903	ARG	1	0.915	0.955	23.953	0.107	0.107	0.000	0.000	0.000	0.000
50	A	904	ASP	-1	-0.823	-0.910	24.043	-0.172	-0.172	0.000	0.000	0.000	0.000
51	A	905	GLY	0	0.038	0.016	20.130	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	906	ILE	0	-0.004	-0.004	19.905	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	907	ARG	1	0.882	0.935	21.276	0.138	0.138	0.000	0.000	0.000	0.000
54	A	908	TYR	0	-0.108	-0.080	14.586	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	909	LEU	0	0.041	0.020	15.221	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	910	GLU	-1	-0.925	-0.966	17.899	-0.142	-0.142	0.000	0.000	0.000	0.000
57	A	911	ALA	0	-0.037	-0.021	20.642	0.013	0.013	0.000	0.000	0.000	0.000
58	A	912	GLU	-1	-0.804	-0.885	15.012	-0.503	-0.503	0.000	0.000	0.000	0.000
59	A	913	PHE	0	-0.034	-0.016	16.962	0.008	0.008	0.000	0.000	0.000	0.000
60	A	914	LYS	1	0.899	0.949	17.894	0.164	0.164	0.000	0.000	0.000	0.000
61	A	915	LYS	1	0.924	0.971	18.585	0.286	0.286	0.000	0.000	0.000	0.000
62	A	916	GLY	0	0.009	0.022	17.559	0.002	0.002	0.000	0.000	0.000	0.000
63	A	917	ASN	0	-0.044	-0.035	11.701	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	918	ARG	1	0.945	0.969	11.420	0.067	0.067	0.000	0.000	0.000	0.000
65	A	919	TYR	0	-0.027	-0.004	6.297	0.179	0.179	0.000	0.000	0.000	0.000
66	A	920	ILE	0	0.007	0.007	8.479	-0.265	-0.265	0.000	0.000	0.000	0.000
67	A	921	ARG	1	0.928	0.968	9.653	0.012	0.012	0.000	0.000	0.000	0.000
68	A	922	CYS	0	0.024	0.038	12.427	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	923	GLN	0	-0.001	0.010	13.588	0.040	0.040	0.000	0.000	0.000	0.000
70	A	945	LEU	0	0.035	-0.013	22.482	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	946	TYR	0	0.035	0.014	22.194	0.001	0.001	0.000	0.000	0.000	0.000
72	A	947	LYS	1	1.009	0.993	20.115	0.135	0.135	0.000	0.000	0.000	0.000
73	A	948	ILE	0	-0.007	0.028	18.037	0.004	0.004	0.000	0.000	0.000	0.000
74	A	949	LEU	0	0.086	0.043	17.352	0.000	0.000	0.000	0.000	0.000	0.000
75	A	950	ASP	-1	-0.900	-0.942	18.512	0.000	0.000	0.000	0.000	0.000	0.000
76	A	951	SER	0	0.000	0.020	13.869	0.026	0.026	0.000	0.000	0.000	0.000
77	A	952	CYS	0	0.028	0.013	14.106	0.036	0.036	0.000	0.000	0.000	0.000
78	A	953	LYS	1	0.865	0.914	14.515	0.031	0.031	0.000	0.000	0.000	0.000
79	A	954	GLN	0	-0.005	-0.032	14.090	0.017	0.017	0.000	0.000	0.000	0.000
80	A	955	LEU	0	-0.015	0.003	9.078	0.028	0.028	0.000	0.000	0.000	0.000
81	A	956	THR	0	0.020	0.000	10.430	0.114	0.114	0.000	0.000	0.000	0.000
82	A	957	LEU	0	-0.084	-0.026	13.017	0.053	0.053	0.000	0.000	0.000	0.000
83	A	958	ALA	0	-0.065	-0.026	7.540	0.056	0.056	0.000	0.000	0.000	0.000
84	A	959	GLN	0	0.004	0.022	7.968	0.307	0.307	0.000	0.000	0.000	0.000
85	A	976	LEU	0	0.000	-0.010	3.193	-0.603	-0.119	0.028	-0.107	-0.405	0.000
86	A	977	PRO	0	0.002	-0.003	2.909	-1.692	0.053	0.350	-0.948	-1.148	-0.008
87	A	978	LEU	0	0.002	-0.002	5.060	0.079	0.079	0.000	0.000	0.000	0.000
88	A	979	ASP	-1	-0.875	-0.946	6.976	-0.522	-0.522	0.000	0.000	0.000	0.000
89	A	980	ASN	0	0.048	0.012	8.400	0.076	0.076	0.000	0.000	0.000	0.000
90	A	981	PRO	0	0.039	0.018	11.810	0.019	0.019	0.000	0.000	0.000	0.000
91	A	982	SER	0	0.006	-0.026	15.670	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	983	VAL	0	-0.059	-0.048	18.717	0.015	0.015	0.000	0.000	0.000	0.000
93	A	984	LEU	0	-0.017	0.019	17.376	0.008	0.008	0.000	0.000	0.000	0.000
94	A	985	SER	0	0.077	0.020	19.316	0.012	0.012	0.000	0.000	0.000	0.000
95	A	986	GLY	0	-0.007	-0.002	21.728	0.001	0.001	0.000	0.000	0.000	0.000
96	A	987	PRO	0	-0.007	0.007	24.564	0.003	0.003	0.000	0.000	0.000	0.000
97	A	988	MET	0	0.007	0.021	26.108	0.009	0.009	0.000	0.000	0.000	0.000
98	A	989	GLN	0	-0.009	-0.024	22.551	0.002	0.002	0.000	0.000	0.000	0.000
99	A	990	ALA	0	0.053	0.026	26.174	0.003	0.003	0.000	0.000	0.000	0.000
100	A	991	ALA	0	0.005	-0.022	22.624	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	992	LEU	0	0.039	0.022	21.807	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	993	GLN	0	0.003	0.001	22.123	0.003	0.003	0.000	0.000	0.000	0.000
103	A	994	ALA	0	-0.024	-0.002	19.504	0.012	0.012	0.000	0.000	0.000	0.000
104	A	995	ALA	0	0.032	0.010	16.974	0.009	0.009	0.000	0.000	0.000	0.000
105	A	996	ALA	0	-0.017	0.006	17.189	0.011	0.011	0.000	0.000	0.000	0.000
106	A	997	HIS	0	-0.074	-0.053	16.965	0.028	0.028	0.000	0.000	0.000	0.000
107	A	998	ALA	0	0.042	0.018	15.625	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	999	SER	0	-0.053	-0.018	11.908	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	1000	VAL	0	-0.036	-0.015	8.755	0.085	0.085	0.000	0.000	0.000	0.000
110	A	1001	ASP	-1	-0.801	-0.870	8.565	-0.245	-0.245	0.000	0.000	0.000	0.000
111	A	1002	ILE	0	0.016	0.012	10.177	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	1003	LYS	1	0.855	0.922	10.664	0.261	0.261	0.000	0.000	0.000	0.000
113	A	1004	ASN	0	0.012	0.018	12.583	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	1005	VAL	0	0.047	0.027	12.750	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	1006	LEU	0	-0.024	-0.019	13.324	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	1007	ASP	-1	-0.919	-0.959	14.612	-0.278	-0.278	0.000	0.000	0.000	0.000
117	A	1008	PHE	0	0.047	0.022	5.604	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	1009	TYR	0	-0.032	-0.030	11.150	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	1010	LYS	1	0.911	0.952	12.739	0.277	0.277	0.000	0.000	0.000	0.000
120	A	1011	GLN	0	-0.023	-0.004	11.920	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	1012	TRP	0	-0.067	-0.018	6.805	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:855:PRO)