FMO DATABASE

FMODB ID: 17YZZ

Calculation Name: 3QWM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QWM

Chain ID: A

ChEMBL ID:

UniProt ID: Q6DN90

Base Structure: X-ray

Registration Date: 2023-06-22

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1168488.388843
FMO2-HF: Nuclear repulsion	1114829.656886
FMO2-HF: Total energy	-53658.731958
FMO2-MP2: Total energy	-53816.066142

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:736:HIS)

Summations of interaction energy for fragment #1(A:736:HIS)

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.
-1.711	0.794	0.068	-1.093	-1.481	0.002

Interaction energy analysis for fragmet #1(A:736:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.011

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	738	ARG	1	0.827	0.878	3.752	0.925	3.430	0.068	-1.093	-1.481	0.002
4	A	739	LEU	0	-0.048	-0.029	5.627	0.020	0.020	0.000	0.000	0.000	0.000
5	A	740	VAL	0	-0.011	-0.003	8.778	-0.420	-0.420	0.000	0.000	0.000	0.000
6	A	741	CYS	0	-0.062	-0.039	11.456	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	742	TYR	0	-0.054	-0.047	14.282	0.146	0.146	0.000	0.000	0.000	0.000
8	A	743	CYS	0	-0.023	0.002	16.092	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	744	ARG	1	0.817	0.871	19.918	-0.144	-0.144	0.000	0.000	0.000	0.000
10	A	745	LEU	0	0.030	0.027	22.819	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	746	PHE	0	-0.023	-0.016	25.585	0.029	0.029	0.000	0.000	0.000	0.000
12	A	747	GLU	-1	-0.774	-0.872	26.541	0.255	0.255	0.000	0.000	0.000	0.000
13	A	748	VAL	0	-0.011	-0.005	28.553	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	749	PRO	0	-0.014	0.005	31.215	0.001	0.001	0.000	0.000	0.000	0.000
15	A	750	ASP	-1	-0.763	-0.886	32.711	0.079	0.079	0.000	0.000	0.000	0.000
16	A	751	PRO	0	-0.011	-0.008	33.037	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	752	ASN	0	-0.048	-0.025	35.769	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	753	LYS	1	0.902	0.956	38.779	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	754	PRO	0	0.030	0.037	38.766	0.004	0.004	0.000	0.000	0.000	0.000
20	A	755	GLN	0	-0.003	-0.014	32.664	0.013	0.013	0.000	0.000	0.000	0.000
21	A	756	LYS	1	0.909	0.949	36.687	-0.108	-0.108	0.000	0.000	0.000	0.000
22	A	757	LEU	0	0.122	0.051	36.112	0.009	0.009	0.000	0.000	0.000	0.000
23	A	758	GLY	0	0.003	0.000	32.714	0.004	0.004	0.000	0.000	0.000	0.000
24	A	759	LEU	0	-0.049	-0.019	32.424	0.016	0.016	0.000	0.000	0.000	0.000
25	A	760	HIS	0	0.036	0.014	30.188	0.012	0.012	0.000	0.000	0.000	0.000
26	A	761	GLN	0	0.049	0.044	27.220	0.021	0.021	0.000	0.000	0.000	0.000
27	A	762	ARG	1	0.735	0.849	23.335	-0.221	-0.221	0.000	0.000	0.000	0.000
28	A	763	GLU	-1	-0.726	-0.805	19.708	0.226	0.226	0.000	0.000	0.000	0.000
29	A	764	ILE	0	-0.025	-0.017	18.631	0.058	0.058	0.000	0.000	0.000	0.000
30	A	765	PHE	0	-0.002	-0.010	13.749	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	766	LEU	0	0.014	0.018	13.998	0.092	0.092	0.000	0.000	0.000	0.000
32	A	767	PHE	0	0.003	-0.007	8.436	0.007	0.007	0.000	0.000	0.000	0.000
33	A	768	ASN	0	0.108	0.043	5.901	0.490	0.490	0.000	0.000	0.000	0.000
34	A	769	ASP	-1	-0.788	-0.889	6.407	1.592	1.592	0.000	0.000	0.000	0.000
35	A	770	LEU	0	-0.056	-0.021	9.519	0.127	0.127	0.000	0.000	0.000	0.000
36	A	771	LEU	0	0.035	0.032	12.051	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	772	VAL	0	-0.030	-0.024	13.512	0.069	0.069	0.000	0.000	0.000	0.000
38	A	773	VAL	0	0.015	0.017	16.538	-0.079	-0.079	0.000	0.000	0.000	0.000
39	A	774	THR	0	-0.032	-0.029	19.374	0.038	0.038	0.000	0.000	0.000	0.000
40	A	775	LYS	1	0.861	0.932	21.612	-0.364	-0.364	0.000	0.000	0.000	0.000
41	A	776	ILE	0	-0.013	-0.001	23.699	0.027	0.027	0.000	0.000	0.000	0.000
42	A	777	PHE	0	0.037	0.013	18.297	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	778	GLN	0	0.048	0.022	24.290	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	779	LYS	1	0.885	0.937	20.885	-0.289	-0.289	0.000	0.000	0.000	0.000
45	A	780	LYS	1	1.018	1.011	24.918	-0.121	-0.121	0.000	0.000	0.000	0.000
46	A	781	LYS	1	0.906	0.973	27.639	-0.232	-0.232	0.000	0.000	0.000	0.000
47	A	782	ASN	0	0.014	0.000	26.709	0.004	0.004	0.000	0.000	0.000	0.000
48	A	783	SER	0	-0.020	-0.012	26.628	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	784	VAL	0	0.032	0.016	24.162	0.032	0.032	0.000	0.000	0.000	0.000
50	A	785	THR	0	0.014	0.008	24.948	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	786	TYR	0	0.041	0.036	23.866	0.053	0.053	0.000	0.000	0.000	0.000
52	A	787	SER	0	-0.037	-0.030	22.637	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	788	PHE	0	0.043	0.012	22.534	0.050	0.050	0.000	0.000	0.000	0.000
54	A	789	ARG	1	0.957	0.976	15.003	-1.024	-1.024	0.000	0.000	0.000	0.000
55	A	790	GLN	0	0.016	0.028	20.497	0.001	0.001	0.000	0.000	0.000	0.000
56	A	791	SER	0	-0.017	-0.021	15.084	0.065	0.065	0.000	0.000	0.000	0.000
57	A	792	PHE	0	-0.005	-0.007	16.363	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	793	SER	0	0.063	0.028	13.871	0.016	0.016	0.000	0.000	0.000	0.000
59	A	794	LEU	0	0.026	0.002	12.736	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	795	TYR	0	0.056	0.040	14.908	-0.054	-0.054	0.000	0.000	0.000	0.000
61	A	796	GLY	0	0.032	0.010	16.446	0.041	0.041	0.000	0.000	0.000	0.000
62	A	797	MET	0	-0.089	-0.024	17.823	0.004	0.004	0.000	0.000	0.000	0.000
63	A	798	GLN	0	-0.017	-0.011	20.408	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	799	VAL	0	0.010	-0.007	21.731	0.031	0.031	0.000	0.000	0.000	0.000
65	A	800	LEU	0	0.008	0.022	24.724	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	801	LEU	0	-0.016	-0.008	27.010	0.014	0.014	0.000	0.000	0.000	0.000
67	A	802	PHE	0	-0.011	-0.008	30.273	0.003	0.003	0.000	0.000	0.000	0.000
68	A	803	GLU	-1	-0.788	-0.870	33.432	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	804	ASN	0	-0.023	-0.022	36.193	0.002	0.002	0.000	0.000	0.000	0.000
70	A	805	GLN	0	0.032	0.005	38.819	0.001	0.001	0.000	0.000	0.000	0.000
71	A	806	TYR	0	-0.034	-0.011	38.807	0.003	0.003	0.000	0.000	0.000	0.000
72	A	807	TYR	0	-0.075	-0.044	33.944	0.010	0.010	0.000	0.000	0.000	0.000
73	A	808	PRO	0	0.038	0.022	34.866	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	809	ASN	0	-0.026	-0.008	29.981	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	810	GLY	0	0.077	0.041	29.929	0.010	0.010	0.000	0.000	0.000	0.000
76	A	811	ILE	0	0.004	-0.001	24.859	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	812	ARG	1	0.915	0.947	28.088	-0.046	-0.046	0.000	0.000	0.000	0.000
78	A	813	LEU	0	0.010	0.012	21.305	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	814	THR	0	0.013	-0.001	24.404	0.015	0.015	0.000	0.000	0.000	0.000
80	A	815	SER	0	-0.010	-0.003	21.080	0.004	0.004	0.000	0.000	0.000	0.000
81	A	816	SER	0	0.000	-0.003	23.198	0.007	0.007	0.000	0.000	0.000	0.000
82	A	817	VAL	0	0.047	0.020	21.220	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	818	PRO	0	0.014	-0.008	23.733	0.004	0.004	0.000	0.000	0.000	0.000
84	A	819	GLY	0	0.016	0.016	26.522	0.013	0.013	0.000	0.000	0.000	0.000
85	A	820	ALA	0	-0.030	-0.004	26.748	0.013	0.013	0.000	0.000	0.000	0.000
86	A	821	ASP	-1	-0.905	-0.941	28.843	0.072	0.072	0.000	0.000	0.000	0.000
87	A	822	ILE	0	-0.037	-0.024	27.437	0.014	0.014	0.000	0.000	0.000	0.000
88	A	823	LYS	1	0.947	0.986	24.761	-0.202	-0.202	0.000	0.000	0.000	0.000
89	A	824	VAL	0	0.003	-0.014	26.310	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	825	LEU	0	-0.080	-0.025	20.898	0.022	0.022	0.000	0.000	0.000	0.000
91	A	826	ILE	0	-0.002	-0.003	23.100	0.024	0.024	0.000	0.000	0.000	0.000
92	A	827	ASN	0	-0.008	-0.004	26.174	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	828	PHE	0	0.005	-0.004	22.491	0.025	0.025	0.000	0.000	0.000	0.000
94	A	829	ASN	0	0.039	0.020	28.350	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	830	ALA	0	0.009	0.007	26.621	0.018	0.018	0.000	0.000	0.000	0.000
96	A	831	PRO	0	-0.035	-0.020	26.522	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	832	ASN	0	-0.037	-0.015	27.366	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	833	PRO	0	0.058	0.013	28.318	0.000	0.000	0.000	0.000	0.000	0.000
99	A	834	GLN	0	0.027	0.021	26.522	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	835	ASP	-1	-0.813	-0.910	23.751	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	836	ARG	1	0.764	0.856	23.354	0.038	0.038	0.000	0.000	0.000	0.000
102	A	837	LYS	1	0.836	0.915	24.511	0.231	0.231	0.000	0.000	0.000	0.000
103	A	838	LYS	1	0.890	0.917	16.009	0.385	0.385	0.000	0.000	0.000	0.000
104	A	839	PHE	0	0.043	0.010	18.428	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	840	THR	0	-0.044	-0.054	19.902	0.000	0.000	0.000	0.000	0.000	0.000
106	A	841	ASP	-1	-0.830	-0.882	20.429	-0.257	-0.257	0.000	0.000	0.000	0.000
107	A	842	ASP	-1	-0.722	-0.838	15.944	-0.379	-0.379	0.000	0.000	0.000	0.000
108	A	843	LEU	0	-0.032	-0.013	16.212	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	844	ARG	1	0.890	0.936	17.561	0.150	0.150	0.000	0.000	0.000	0.000
110	A	845	GLU	-1	-0.929	-0.949	13.992	-0.807	-0.807	0.000	0.000	0.000	0.000
111	A	846	SER	0	-0.003	-0.024	13.068	-0.067	-0.067	0.000	0.000	0.000	0.000
112	A	847	ILE	0	-0.054	-0.035	13.498	0.020	0.020	0.000	0.000	0.000	0.000
113	A	848	ALA	0	-0.012	0.000	15.816	0.007	0.007	0.000	0.000	0.000	0.000
114	A	849	GLU	-1	-0.773	-0.848	9.209	-1.400	-1.400	0.000	0.000	0.000	0.000
115	A	850	VAL	0	-0.023	-0.008	10.679	0.003	0.003	0.000	0.000	0.000	0.000
116	A	851	GLN	0	-0.001	-0.001	12.697	0.073	0.073	0.000	0.000	0.000	0.000
117	A	852	GLU	-1	-0.820	-0.897	14.836	-0.417	-0.417	0.000	0.000	0.000	0.000
118	A	853	MET	0	-0.031	-0.014	8.644	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	854	GLU	-1	-0.805	-0.877	12.597	0.077	0.077	0.000	0.000	0.000	0.000
120	A	855	LYS	1	0.741	0.867	14.139	0.404	0.404	0.000	0.000	0.000	0.000
121	A	856	HIS	0	0.040	0.025	14.072	0.019	0.019	0.000	0.000	0.000	0.000
122	A	857	ARG	1	0.740	0.827	11.995	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	858	ILE	0	-0.035	-0.025	15.023	0.049	0.049	0.000	0.000	0.000	0.000
124	A	859	GLU	-1	-0.833	-0.911	18.403	-0.268	-0.268	0.000	0.000	0.000	0.000
125	A	860	SER	0	0.012	-0.012	17.087	0.022	0.022	0.000	0.000	0.000	0.000
126	A	861	GLU	-1	-0.890	-0.932	17.153	0.109	0.109	0.000	0.000	0.000	0.000
127	A	862	LEU	0	-0.034	-0.001	19.617	0.029	0.029	0.000	0.000	0.000	0.000
128	A	863	GLU	-1	-0.894	-0.932	20.744	-0.252	-0.252	0.000	0.000	0.000	0.000
129	A	864	LYS	1	0.796	0.907	18.387	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	865	GLN	0	-0.107	-0.054	22.874	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:736:HIS)