FMO DATABASE

FMODB ID: V5N71

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1166494.439414
FMO2-HF: Nuclear repulsion	1112836.051638
FMO2-HF: Total energy	-53658.387776
FMO2-MP2: Total energy	-53815.714514

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.
-1.178	0.922	-0.013	-0.897	-1.19	0.004

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 : -0.011 / 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

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	0.869	0.914	3.836	2.105	4.205	-0.013	-0.897	-1.190	0.004
4	A	739	LEU	0	-0.071	-0.046	6.212	-0.145	-0.145	0.000	0.000	0.000	0.000
5	A	740	VAL	0	0.004	0.002	9.563	-0.341	-0.341	0.000	0.000	0.000	0.000
6	A	741	CYS	0	-0.041	-0.023	11.753	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	742	TYR	0	-0.076	-0.043	15.091	0.133	0.133	0.000	0.000	0.000	0.000
8	A	743	CYS	0	-0.014	0.000	16.725	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	744	ARG	1	0.811	0.868	20.489	-0.127	-0.127	0.000	0.000	0.000	0.000
10	A	745	LEU	0	0.027	0.026	23.048	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	746	PHE	0	-0.014	-0.011	25.915	0.032	0.032	0.000	0.000	0.000	0.000
12	A	747	GLU	-1	-0.796	-0.886	26.922	0.221	0.221	0.000	0.000	0.000	0.000
13	A	748	VAL	0	-0.013	-0.008	28.549	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	749	PRO	0	-0.004	-0.004	31.475	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	750	ASP	-1	-0.773	-0.886	32.583	0.065	0.065	0.000	0.000	0.000	0.000
16	A	751	PRO	0	-0.018	-0.012	32.857	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	752	ASN	0	-0.031	-0.010	35.639	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	753	LYS	1	0.890	0.949	38.661	-0.076	-0.076	0.000	0.000	0.000	0.000
19	A	754	PRO	0	0.036	0.043	38.730	0.003	0.003	0.000	0.000	0.000	0.000
20	A	755	GLN	0	0.011	-0.009	32.808	0.014	0.014	0.000	0.000	0.000	0.000
21	A	756	LYS	1	0.900	0.947	36.787	-0.099	-0.099	0.000	0.000	0.000	0.000
22	A	757	LEU	0	0.117	0.046	36.567	0.007	0.007	0.000	0.000	0.000	0.000
23	A	758	GLY	0	-0.002	-0.005	33.049	0.006	0.006	0.000	0.000	0.000	0.000
24	A	759	LEU	0	-0.057	-0.015	32.679	0.016	0.016	0.000	0.000	0.000	0.000
25	A	760	HIS	0	0.015	-0.001	29.802	0.013	0.013	0.000	0.000	0.000	0.000
26	A	761	GLN	0	0.054	0.032	27.664	0.015	0.015	0.000	0.000	0.000	0.000
27	A	762	ARG	1	0.736	0.863	23.202	-0.200	-0.200	0.000	0.000	0.000	0.000
28	A	763	GLU	-1	-0.719	-0.803	20.037	0.215	0.215	0.000	0.000	0.000	0.000
29	A	764	ILE	0	-0.029	-0.023	18.476	0.054	0.054	0.000	0.000	0.000	0.000
30	A	765	PHE	0	-0.004	-0.016	13.777	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	766	LEU	0	0.026	0.030	13.836	0.124	0.124	0.000	0.000	0.000	0.000
32	A	767	PHE	0	-0.017	-0.021	8.590	0.038	0.038	0.000	0.000	0.000	0.000
33	A	768	ASN	0	0.110	0.038	5.650	0.525	0.525	0.000	0.000	0.000	0.000
34	A	769	ASP	-1	-0.787	-0.873	6.151	1.547	1.547	0.000	0.000	0.000	0.000
35	A	770	LEU	0	-0.055	-0.026	9.241	0.267	0.267	0.000	0.000	0.000	0.000
36	A	771	LEU	0	0.020	0.028	11.698	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	772	VAL	0	-0.016	-0.012	13.473	0.057	0.057	0.000	0.000	0.000	0.000
38	A	773	VAL	0	0.011	0.014	16.297	-0.073	-0.073	0.000	0.000	0.000	0.000
39	A	774	THR	0	-0.036	-0.038	19.273	0.041	0.041	0.000	0.000	0.000	0.000
40	A	775	LYS	1	0.860	0.939	21.491	-0.350	-0.350	0.000	0.000	0.000	0.000
41	A	776	ILE	0	0.008	0.013	23.292	0.028	0.028	0.000	0.000	0.000	0.000
42	A	777	PHE	0	0.053	0.023	18.781	0.007	0.007	0.000	0.000	0.000	0.000
43	A	778	GLN	0	0.006	0.015	24.886	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	779	LYS	1	0.955	0.948	21.559	-0.264	-0.264	0.000	0.000	0.000	0.000
45	A	780	LYS	1	1.004	1.006	25.887	-0.125	-0.125	0.000	0.000	0.000	0.000
46	A	781	LYS	1	0.903	0.977	28.417	-0.221	-0.221	0.000	0.000	0.000	0.000
47	A	782	ASN	0	0.003	-0.004	27.202	0.006	0.006	0.000	0.000	0.000	0.000
48	A	783	SER	0	0.006	-0.008	26.829	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	784	VAL	0	0.025	0.026	24.447	0.031	0.031	0.000	0.000	0.000	0.000
50	A	785	THR	0	-0.017	-0.010	25.077	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	786	TYR	0	0.051	0.028	24.114	0.055	0.055	0.000	0.000	0.000	0.000
52	A	787	SER	0	-0.030	-0.010	22.831	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	788	PHE	0	0.045	0.015	22.814	0.045	0.045	0.000	0.000	0.000	0.000
54	A	789	ARG	1	0.966	0.967	14.931	-1.027	-1.027	0.000	0.000	0.000	0.000
55	A	790	GLN	0	0.013	0.034	20.197	0.013	0.013	0.000	0.000	0.000	0.000
56	A	791	SER	0	0.021	0.015	14.928	0.039	0.039	0.000	0.000	0.000	0.000
57	A	792	PHE	0	-0.013	-0.019	16.148	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	793	SER	0	0.054	0.027	13.870	0.026	0.026	0.000	0.000	0.000	0.000
59	A	794	LEU	0	0.035	0.002	12.380	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	795	TYR	0	0.036	0.025	14.807	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	796	GLY	0	0.046	0.026	16.312	0.045	0.045	0.000	0.000	0.000	0.000
62	A	797	MET	0	-0.080	-0.018	17.651	0.008	0.008	0.000	0.000	0.000	0.000
63	A	798	GLN	0	-0.013	-0.010	20.391	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	799	VAL	0	0.022	0.002	21.948	0.031	0.031	0.000	0.000	0.000	0.000
65	A	800	LEU	0	0.017	0.009	24.633	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	801	LEU	0	-0.008	-0.008	26.479	0.015	0.015	0.000	0.000	0.000	0.000
67	A	802	PHE	0	-0.011	0.004	30.028	0.003	0.003	0.000	0.000	0.000	0.000
68	A	803	GLU	-1	-0.792	-0.876	33.190	-0.064	-0.064	0.000	0.000	0.000	0.000
69	A	804	ASN	0	-0.026	-0.022	35.995	0.002	0.002	0.000	0.000	0.000	0.000
70	A	805	GLN	0	0.024	0.001	38.896	0.000	0.000	0.000	0.000	0.000	0.000
71	A	806	TYR	0	-0.027	-0.012	38.967	0.002	0.002	0.000	0.000	0.000	0.000
72	A	807	TYR	0	-0.060	-0.044	33.970	0.011	0.011	0.000	0.000	0.000	0.000
73	A	808	PRO	0	0.021	0.020	35.413	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	809	ASN	0	-0.025	-0.009	30.552	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	810	GLY	0	0.067	0.032	30.062	0.007	0.007	0.000	0.000	0.000	0.000
76	A	811	ILE	0	0.011	-0.002	24.449	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	812	ARG	1	0.919	0.963	27.794	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	813	LEU	0	0.015	0.011	20.969	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	814	THR	0	0.037	0.013	24.420	0.021	0.021	0.000	0.000	0.000	0.000
80	A	815	SER	0	-0.049	-0.019	21.220	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	816	SER	0	0.010	-0.004	23.176	0.011	0.011	0.000	0.000	0.000	0.000
82	A	817	VAL	0	0.044	0.021	20.940	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	818	PRO	0	0.039	-0.001	23.492	0.007	0.007	0.000	0.000	0.000	0.000
84	A	819	GLY	0	-0.005	0.004	26.495	0.014	0.014	0.000	0.000	0.000	0.000
85	A	820	ALA	0	-0.039	0.004	26.532	0.013	0.013	0.000	0.000	0.000	0.000
86	A	821	ASP	-1	-0.892	-0.935	28.540	0.053	0.053	0.000	0.000	0.000	0.000
87	A	822	ILE	0	-0.045	-0.028	27.295	0.012	0.012	0.000	0.000	0.000	0.000
88	A	823	LYS	1	0.942	0.978	24.590	-0.178	-0.178	0.000	0.000	0.000	0.000
89	A	824	VAL	0	0.000	-0.014	26.522	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	825	LEU	0	-0.082	-0.034	20.874	0.019	0.019	0.000	0.000	0.000	0.000
91	A	826	ILE	0	0.008	0.002	22.884	0.023	0.023	0.000	0.000	0.000	0.000
92	A	827	ASN	0	-0.014	0.000	26.068	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	828	PHE	0	0.011	-0.001	22.189	0.025	0.025	0.000	0.000	0.000	0.000
94	A	829	ASN	0	0.019	0.002	27.868	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	830	ALA	0	0.007	0.007	27.324	0.017	0.017	0.000	0.000	0.000	0.000
96	A	831	PRO	0	-0.033	-0.018	27.179	0.000	0.000	0.000	0.000	0.000	0.000
97	A	832	ASN	0	-0.014	-0.005	27.900	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	833	PRO	0	0.076	0.016	28.626	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	834	GLN	0	0.013	0.020	26.971	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	835	ASP	-1	-0.802	-0.913	24.258	-0.094	-0.094	0.000	0.000	0.000	0.000
101	A	836	ARG	1	0.735	0.845	23.844	0.067	0.067	0.000	0.000	0.000	0.000
102	A	837	LYS	1	0.826	0.900	24.357	0.278	0.278	0.000	0.000	0.000	0.000
103	A	838	LYS	1	0.886	0.927	16.312	0.451	0.451	0.000	0.000	0.000	0.000
104	A	839	PHE	0	0.050	0.014	18.346	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	840	THR	0	-0.043	-0.049	19.688	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	841	ASP	-1	-0.834	-0.893	20.342	-0.317	-0.317	0.000	0.000	0.000	0.000
107	A	842	ASP	-1	-0.736	-0.840	15.662	-0.494	-0.494	0.000	0.000	0.000	0.000
108	A	843	LEU	0	-0.039	-0.020	15.869	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	844	ARG	1	0.900	0.940	17.025	0.183	0.183	0.000	0.000	0.000	0.000
110	A	845	GLU	-1	-0.912	-0.935	13.989	-0.902	-0.902	0.000	0.000	0.000	0.000
111	A	846	SER	0	0.021	-0.005	12.757	-0.108	-0.108	0.000	0.000	0.000	0.000
112	A	847	ILE	0	-0.068	-0.038	13.478	0.020	0.020	0.000	0.000	0.000	0.000
113	A	848	ALA	0	-0.032	-0.012	15.701	0.014	0.014	0.000	0.000	0.000	0.000
114	A	849	GLU	-1	-0.810	-0.888	8.855	-1.859	-1.859	0.000	0.000	0.000	0.000
115	A	850	VAL	0	-0.025	-0.010	10.446	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	851	GLN	0	-0.030	-0.022	12.537	0.073	0.073	0.000	0.000	0.000	0.000
117	A	852	GLU	-1	-0.869	-0.941	14.360	-0.515	-0.515	0.000	0.000	0.000	0.000
118	A	853	MET	0	-0.036	-0.015	8.210	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	854	GLU	-1	-0.816	-0.892	12.341	0.055	0.055	0.000	0.000	0.000	0.000
120	A	855	LYS	1	0.789	0.894	14.163	0.415	0.415	0.000	0.000	0.000	0.000
121	A	856	HIS	0	0.036	0.022	13.896	0.022	0.022	0.000	0.000	0.000	0.000
122	A	857	ARG	1	0.779	0.855	12.123	0.024	0.024	0.000	0.000	0.000	0.000
123	A	858	ILE	0	-0.051	-0.033	14.953	0.057	0.057	0.000	0.000	0.000	0.000
124	A	859	GLU	-1	-0.829	-0.913	18.341	-0.276	-0.276	0.000	0.000	0.000	0.000
125	A	860	SER	0	0.016	0.032	16.733	0.015	0.015	0.000	0.000	0.000	0.000
126	A	861	GLU	-1	-0.864	-0.937	17.372	0.100	0.100	0.000	0.000	0.000	0.000
127	A	862	LEU	0	-0.046	-0.021	19.810	0.025	0.025	0.000	0.000	0.000	0.000
128	A	863	GLU	-1	-0.944	-0.968	21.646	-0.247	-0.247	0.000	0.000	0.000	0.000
129	A	864	LYS	1	0.797	0.912	18.631	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	865	GLN	0	-0.077	-0.031	23.090	0.028	0.028	0.000	0.000	0.000	0.000

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