FMO DATABASE

FMODB ID: K31L3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1021152.390765
FMO2-HF: Nuclear repulsion	973557.277244
FMO2-HF: Total energy	-47595.113521
FMO2-MP2: Total energy	-47734.481198

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.
-6.762	1.663	3.404	-4.255	-7.573	-0.026

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 : 0.030 / q_NPA : 0.000

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	0.020	0.011	3.862	-0.716	0.733	-0.013	-0.588	-0.848	0.002
4	A	858	VAL	0	-0.006	-0.003	6.122	0.278	0.278	0.000	0.000	0.000	0.000
5	A	859	PRO	0	-0.009	-0.007	9.851	0.070	0.070	0.000	0.000	0.000	0.000
6	A	860	ASP	-1	-0.793	-0.891	12.444	-0.168	-0.168	0.000	0.000	0.000	0.000
7	A	861	THR	0	-0.001	-0.006	15.831	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	862	GLN	0	-0.001	-0.007	19.106	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	863	ALA	0	0.024	0.022	14.770	0.005	0.005	0.000	0.000	0.000	0.000
10	A	864	LEU	0	-0.012	-0.016	15.027	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	865	CYS	0	-0.088	-0.030	17.769	0.022	0.022	0.000	0.000	0.000	0.000
12	A	866	HIS	0	0.008	-0.001	20.298	0.013	0.013	0.000	0.000	0.000	0.000
13	A	867	HIS	0	0.013	0.001	16.971	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	868	LEU	0	0.014	0.028	16.675	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	869	PRO	0	-0.035	-0.036	16.591	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	870	VAL	0	0.022	0.028	12.233	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	871	ILE	0	0.024	0.011	11.798	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	872	ARG	1	0.956	0.983	12.102	0.234	0.234	0.000	0.000	0.000	0.000
19	A	873	GLN	0	0.021	0.022	12.858	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	874	LEU	0	0.000	-0.001	7.782	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	875	ALA	0	0.021	0.020	8.245	-0.243	-0.243	0.000	0.000	0.000	0.000
22	A	876	THR	0	-0.036	-0.022	10.256	0.082	0.082	0.000	0.000	0.000	0.000
23	A	877	SER	0	-0.098	-0.058	7.573	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	878	GLY	0	0.035	0.021	8.510	0.058	0.058	0.000	0.000	0.000	0.000
25	A	879	ARG	1	0.880	0.944	4.950	1.140	1.140	0.000	0.000	0.000	0.000
26	A	880	PHE	0	0.017	0.005	2.355	-4.745	-1.595	1.957	-1.582	-3.524	-0.012
27	A	881	ILE	0	-0.003	0.000	3.410	1.063	1.877	0.008	-0.200	-0.622	0.000
28	A	882	VAL	0	0.011	0.000	5.105	-0.216	-0.226	-0.001	-0.011	0.022	0.000
29	A	883	ILE	0	-0.025	-0.015	7.787	0.347	0.347	0.000	0.000	0.000	0.000
30	A	884	ILE	0	0.023	-0.004	10.292	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	885	PRO	0	0.025	0.001	13.137	0.080	0.080	0.000	0.000	0.000	0.000
32	A	886	ARG	1	0.895	0.947	15.430	0.053	0.053	0.000	0.000	0.000	0.000
33	A	887	THR	0	0.019	0.005	18.310	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	888	VAL	0	-0.064	-0.020	16.174	0.001	0.001	0.000	0.000	0.000	0.000
35	A	889	ILE	0	0.018	-0.005	17.732	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	890	ASP	-1	-0.775	-0.884	20.454	-0.062	-0.062	0.000	0.000	0.000	0.000
37	A	891	GLY	0	-0.048	-0.024	22.613	0.006	0.006	0.000	0.000	0.000	0.000
38	A	892	LEU	0	-0.055	-0.022	18.977	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	893	ASP	-1	-0.796	-0.922	23.469	-0.103	-0.103	0.000	0.000	0.000	0.000
40	A	894	LEU	0	-0.041	-0.015	26.207	0.006	0.006	0.000	0.000	0.000	0.000
41	A	895	LEU	0	-0.013	0.001	24.525	0.003	0.003	0.000	0.000	0.000	0.000
42	A	896	LYS	1	0.882	0.963	25.279	0.109	0.109	0.000	0.000	0.000	0.000
43	A	897	LYS	1	0.883	0.915	28.366	0.071	0.071	0.000	0.000	0.000	0.000
44	A	898	GLU	-1	-0.913	-0.947	30.867	-0.080	-0.080	0.000	0.000	0.000	0.000
45	A	899	HIS	0	0.024	0.005	26.804	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	900	PRO	0	0.009	0.000	27.408	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	901	GLY	0	0.061	0.037	24.343	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	902	ALA	0	0.048	0.010	22.946	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	903	ARG	1	0.869	0.954	23.616	0.102	0.102	0.000	0.000	0.000	0.000
50	A	904	ASP	-1	-0.853	-0.925	24.379	-0.155	-0.155	0.000	0.000	0.000	0.000
51	A	905	GLY	0	0.043	0.022	20.172	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	906	ILE	0	0.003	-0.003	19.889	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	907	ARG	1	0.865	0.911	21.480	0.132	0.132	0.000	0.000	0.000	0.000
54	A	908	TYR	0	-0.076	-0.057	14.367	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	909	LEU	0	0.029	0.018	15.415	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	910	GLU	-1	-0.869	-0.931	18.141	-0.101	-0.101	0.000	0.000	0.000	0.000
57	A	911	ALA	0	-0.043	-0.018	20.897	0.019	0.019	0.000	0.000	0.000	0.000
58	A	912	GLU	-1	-0.813	-0.883	14.747	-0.423	-0.423	0.000	0.000	0.000	0.000
59	A	913	PHE	0	-0.023	-0.008	17.413	0.016	0.016	0.000	0.000	0.000	0.000
60	A	914	LYS	1	0.834	0.901	18.328	0.133	0.133	0.000	0.000	0.000	0.000
61	A	915	LYS	1	0.928	0.972	18.650	0.243	0.243	0.000	0.000	0.000	0.000
62	A	916	GLY	0	0.007	0.021	17.959	0.004	0.004	0.000	0.000	0.000	0.000
63	A	917	ASN	0	-0.057	-0.048	12.056	0.010	0.010	0.000	0.000	0.000	0.000
64	A	918	ARG	1	0.943	0.962	11.886	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	919	TYR	0	-0.011	0.019	6.509	0.159	0.159	0.000	0.000	0.000	0.000
66	A	920	ILE	0	-0.013	0.000	8.237	-0.293	-0.293	0.000	0.000	0.000	0.000
67	A	921	ARG	1	0.936	0.975	10.024	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	922	CYS	0	0.007	0.023	12.600	-0.064	-0.064	0.000	0.000	0.000	0.000
69	A	923	GLN	0	0.002	0.002	13.622	0.055	0.055	0.000	0.000	0.000	0.000
70	A	945	LEU	0	0.022	-0.004	22.532	0.000	0.000	0.000	0.000	0.000	0.000
71	A	946	TYR	0	0.020	0.010	22.200	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	947	LYS	1	0.997	0.987	19.702	0.151	0.151	0.000	0.000	0.000	0.000
73	A	948	ILE	0	0.039	0.031	17.243	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	949	LEU	0	0.077	0.040	17.079	0.000	0.000	0.000	0.000	0.000	0.000
75	A	950	ASP	-1	-0.886	-0.914	18.832	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	951	SER	0	-0.006	0.011	13.899	0.030	0.030	0.000	0.000	0.000	0.000
77	A	952	CYS	0	-0.003	0.009	14.058	0.025	0.025	0.000	0.000	0.000	0.000
78	A	953	LYS	1	0.856	0.892	14.717	0.065	0.065	0.000	0.000	0.000	0.000
79	A	954	GLN	0	-0.019	-0.036	14.326	0.024	0.024	0.000	0.000	0.000	0.000
80	A	955	LEU	0	0.006	0.011	9.003	0.033	0.033	0.000	0.000	0.000	0.000
81	A	956	THR	0	0.020	0.006	10.578	0.102	0.102	0.000	0.000	0.000	0.000
82	A	957	LEU	0	-0.084	-0.027	13.087	0.050	0.050	0.000	0.000	0.000	0.000
83	A	958	ALA	0	-0.056	-0.024	7.819	0.058	0.058	0.000	0.000	0.000	0.000
84	A	959	GLN	0	-0.001	0.012	7.655	0.257	0.257	0.000	0.000	0.000	0.000
85	A	976	LEU	0	0.002	-0.013	2.676	-1.016	-0.131	0.236	-0.261	-0.859	0.000
86	A	977	PRO	0	0.009	0.007	2.668	-2.745	-0.608	1.217	-1.613	-1.742	-0.016
87	A	978	LEU	0	-0.020	-0.005	4.891	0.148	0.148	0.000	0.000	0.000	0.000
88	A	979	ASP	-1	-0.866	-0.950	6.748	-0.557	-0.557	0.000	0.000	0.000	0.000
89	A	980	ASN	0	0.005	-0.002	8.039	0.017	0.017	0.000	0.000	0.000	0.000
90	A	981	PRO	0	0.049	0.027	11.404	0.032	0.032	0.000	0.000	0.000	0.000
91	A	982	SER	0	0.015	-0.017	15.259	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	983	VAL	0	-0.057	-0.043	18.201	0.004	0.004	0.000	0.000	0.000	0.000
93	A	984	LEU	0	-0.001	0.009	17.345	0.002	0.002	0.000	0.000	0.000	0.000
94	A	985	SER	0	0.013	-0.006	18.768	0.001	0.001	0.000	0.000	0.000	0.000
95	A	986	GLY	0	0.021	0.013	21.488	0.004	0.004	0.000	0.000	0.000	0.000
96	A	987	PRO	0	0.022	0.017	24.241	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	988	MET	0	-0.017	0.015	25.887	0.008	0.008	0.000	0.000	0.000	0.000
98	A	989	GLN	0	0.016	-0.009	22.076	0.003	0.003	0.000	0.000	0.000	0.000
99	A	990	ALA	0	0.052	0.037	25.984	0.001	0.001	0.000	0.000	0.000	0.000
100	A	991	ALA	0	-0.013	-0.035	21.745	0.002	0.002	0.000	0.000	0.000	0.000
101	A	992	LEU	0	0.024	0.011	21.356	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	993	GLN	0	0.030	0.010	21.407	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	994	ALA	0	-0.013	0.001	18.860	0.011	0.011	0.000	0.000	0.000	0.000
104	A	995	ALA	0	0.016	0.004	16.634	0.002	0.002	0.000	0.000	0.000	0.000
105	A	996	ALA	0	-0.010	0.005	16.885	0.004	0.004	0.000	0.000	0.000	0.000
106	A	997	HIS	0	-0.040	-0.025	16.465	0.030	0.030	0.000	0.000	0.000	0.000
107	A	998	ALA	0	0.011	-0.006	14.953	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	999	SER	0	-0.059	-0.020	12.209	0.015	0.015	0.000	0.000	0.000	0.000
109	A	1000	VAL	0	-0.031	-0.015	8.738	0.060	0.060	0.000	0.000	0.000	0.000
110	A	1001	ASP	-1	-0.785	-0.853	8.300	-0.375	-0.375	0.000	0.000	0.000	0.000
111	A	1002	ILE	0	-0.001	-0.017	9.908	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	1003	LYS	1	0.849	0.918	10.164	0.391	0.391	0.000	0.000	0.000	0.000
113	A	1004	ASN	0	0.005	0.021	11.866	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	1005	VAL	0	0.059	0.026	12.231	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	1006	LEU	0	-0.041	-0.025	13.359	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	1007	ASP	-1	-0.872	-0.924	14.410	-0.347	-0.347	0.000	0.000	0.000	0.000
117	A	1008	PHE	0	0.044	0.015	5.325	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	1009	TYR	0	-0.013	-0.021	11.017	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	1010	LYS	1	0.887	0.946	12.663	0.321	0.321	0.000	0.000	0.000	0.000
120	A	1011	GLN	0	-0.054	-0.029	11.781	0.015	0.015	0.000	0.000	0.000	0.000
121	A	1012	TRP	0	-0.057	-0.017	6.642	0.085	0.085	0.000	0.000	0.000	0.000

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