FMO DATABASE

FMODB ID: YZ1L2

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	OptH
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	-1165659.088216
FMO2-HF: Nuclear repulsion	1112001.428772
FMO2-HF: Total energy	-53657.659444
FMO2-MP2: Total energy	-53814.978642

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.
0.84	3.087	0.012	-0.941	-1.318	0.003

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 : 0.002 / q_NPA : -0.012

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	0.971	0.976	3.836	1.683	3.930	0.012	-0.941	-1.318	0.003
4	A	739	LEU	0	-0.076	-0.042	5.945	-0.338	-0.338	0.000	0.000	0.000	0.000
5	A	740	VAL	0	0.009	0.006	9.256	-0.227	-0.227	0.000	0.000	0.000	0.000
6	A	741	CYS	0	-0.021	-0.006	11.582	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	742	TYR	0	-0.108	-0.067	14.761	0.081	0.081	0.000	0.000	0.000	0.000
8	A	743	CYS	0	-0.001	0.003	16.445	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	744	ARG	1	0.844	0.904	20.205	-0.077	-0.077	0.000	0.000	0.000	0.000
10	A	745	LEU	0	0.021	0.024	22.717	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	746	PHE	0	-0.017	-0.011	25.850	0.015	0.015	0.000	0.000	0.000	0.000
12	A	747	GLU	-1	-0.851	-0.925	26.098	0.165	0.165	0.000	0.000	0.000	0.000
13	A	748	VAL	0	-0.026	-0.020	28.088	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	749	PRO	0	-0.013	-0.007	30.916	0.002	0.002	0.000	0.000	0.000	0.000
15	A	750	ASP	-1	-0.848	-0.935	31.947	0.071	0.071	0.000	0.000	0.000	0.000
16	A	751	PRO	0	-0.007	-0.007	32.462	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	752	ASN	0	0.005	0.011	35.207	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	753	LYS	1	0.931	0.979	38.154	-0.071	-0.071	0.000	0.000	0.000	0.000
19	A	754	PRO	0	0.040	0.046	38.269	0.002	0.002	0.000	0.000	0.000	0.000
20	A	755	GLN	0	0.011	-0.008	32.447	0.007	0.007	0.000	0.000	0.000	0.000
21	A	756	LYS	1	0.896	0.945	36.708	-0.067	-0.067	0.000	0.000	0.000	0.000
22	A	757	LEU	0	0.114	0.042	36.476	0.005	0.005	0.000	0.000	0.000	0.000
23	A	758	GLY	0	-0.002	-0.004	32.894	0.002	0.002	0.000	0.000	0.000	0.000
24	A	759	LEU	0	-0.051	-0.013	32.649	0.008	0.008	0.000	0.000	0.000	0.000
25	A	760	HIS	0	-0.008	-0.010	29.330	0.009	0.009	0.000	0.000	0.000	0.000
26	A	761	GLN	0	0.050	0.027	27.740	0.010	0.010	0.000	0.000	0.000	0.000
27	A	762	ARG	1	0.798	0.918	22.929	-0.150	-0.150	0.000	0.000	0.000	0.000
28	A	763	GLU	-1	-0.700	-0.805	20.026	0.141	0.141	0.000	0.000	0.000	0.000
29	A	764	ILE	0	-0.024	-0.022	18.445	0.032	0.032	0.000	0.000	0.000	0.000
30	A	765	PHE	0	-0.011	-0.021	13.770	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	766	LEU	0	0.030	0.034	13.809	0.063	0.063	0.000	0.000	0.000	0.000
32	A	767	PHE	0	-0.028	-0.027	8.595	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	768	ASN	0	0.110	0.034	5.420	0.129	0.129	0.000	0.000	0.000	0.000
34	A	769	ASP	-1	-0.799	-0.878	6.241	1.321	1.321	0.000	0.000	0.000	0.000
35	A	770	LEU	0	-0.053	-0.025	9.307	0.041	0.041	0.000	0.000	0.000	0.000
36	A	771	LEU	0	0.023	0.031	11.316	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	772	VAL	0	-0.023	-0.011	12.717	0.012	0.012	0.000	0.000	0.000	0.000
38	A	773	VAL	0	0.025	0.018	15.623	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	774	THR	0	-0.043	-0.032	19.030	0.014	0.014	0.000	0.000	0.000	0.000
40	A	775	LYS	1	0.899	0.948	21.044	-0.206	-0.206	0.000	0.000	0.000	0.000
41	A	776	ILE	0	0.016	0.014	23.215	0.015	0.015	0.000	0.000	0.000	0.000
42	A	777	PHE	0	0.043	0.021	18.856	0.002	0.002	0.000	0.000	0.000	0.000
43	A	778	GLN	0	0.019	0.012	24.895	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	779	LYS	1	0.940	0.952	21.098	-0.152	-0.152	0.000	0.000	0.000	0.000
45	A	780	LYS	1	0.981	1.006	25.898	-0.056	-0.056	0.000	0.000	0.000	0.000
46	A	781	LYS	1	0.938	0.980	28.916	-0.124	-0.124	0.000	0.000	0.000	0.000
47	A	782	ASN	0	0.019	0.001	27.222	0.006	0.006	0.000	0.000	0.000	0.000
48	A	783	SER	0	-0.007	-0.016	26.840	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	784	VAL	0	0.033	0.033	24.653	0.016	0.016	0.000	0.000	0.000	0.000
50	A	785	THR	0	-0.024	-0.011	24.980	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	786	TYR	0	0.056	0.028	23.231	0.028	0.028	0.000	0.000	0.000	0.000
52	A	787	SER	0	-0.033	-0.014	22.258	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	788	PHE	0	-0.009	-0.003	22.044	0.024	0.024	0.000	0.000	0.000	0.000
54	A	789	ARG	1	0.978	0.968	14.171	-0.551	-0.551	0.000	0.000	0.000	0.000
55	A	790	GLN	0	0.033	0.038	19.225	0.015	0.015	0.000	0.000	0.000	0.000
56	A	791	SER	0	0.003	-0.002	14.330	0.021	0.021	0.000	0.000	0.000	0.000
57	A	792	PHE	0	-0.009	-0.007	15.547	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	793	SER	0	0.052	0.028	13.648	0.041	0.041	0.000	0.000	0.000	0.000
59	A	794	LEU	0	0.039	0.002	12.852	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	795	TYR	0	0.036	0.028	15.168	-0.053	-0.053	0.000	0.000	0.000	0.000
61	A	796	GLY	0	0.038	0.020	16.608	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	797	MET	0	-0.075	-0.017	17.686	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	798	GLN	0	-0.011	-0.007	20.521	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	799	VAL	0	0.013	-0.003	22.004	0.011	0.011	0.000	0.000	0.000	0.000
65	A	800	LEU	0	0.007	0.004	24.712	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	801	LEU	0	-0.016	-0.013	26.688	0.008	0.008	0.000	0.000	0.000	0.000
67	A	802	PHE	0	-0.004	0.011	30.028	0.000	0.000	0.000	0.000	0.000	0.000
68	A	803	GLU	-1	-0.838	-0.919	33.190	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	804	ASN	0	-0.022	-0.007	35.995	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	805	GLN	0	0.028	-0.001	38.864	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	806	TYR	0	-0.023	-0.012	38.692	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	807	TYR	0	-0.079	-0.056	33.836	0.006	0.006	0.000	0.000	0.000	0.000
73	A	808	PRO	0	0.028	0.020	35.269	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	809	ASN	0	-0.019	-0.003	30.361	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	810	GLY	0	0.062	0.030	30.062	0.006	0.006	0.000	0.000	0.000	0.000
76	A	811	ILE	0	0.013	0.001	24.365	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	812	ARG	1	0.942	0.981	27.499	-0.067	-0.067	0.000	0.000	0.000	0.000
78	A	813	LEU	0	0.004	0.006	20.702	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	814	THR	0	0.000	-0.004	24.270	0.005	0.005	0.000	0.000	0.000	0.000
80	A	815	SER	0	-0.016	-0.003	21.387	0.005	0.005	0.000	0.000	0.000	0.000
81	A	816	SER	0	0.011	-0.005	23.326	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	817	VAL	0	0.051	0.022	21.334	0.002	0.002	0.000	0.000	0.000	0.000
83	A	818	PRO	0	0.024	-0.010	23.841	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	819	GLY	0	-0.001	0.007	26.852	0.011	0.011	0.000	0.000	0.000	0.000
85	A	820	ALA	0	-0.038	0.005	26.689	0.002	0.002	0.000	0.000	0.000	0.000
86	A	821	ASP	-1	-0.890	-0.935	28.703	0.097	0.097	0.000	0.000	0.000	0.000
87	A	822	ILE	0	-0.042	-0.026	27.585	0.012	0.012	0.000	0.000	0.000	0.000
88	A	823	LYS	1	0.975	0.990	24.159	-0.201	-0.201	0.000	0.000	0.000	0.000
89	A	824	VAL	0	-0.020	-0.019	26.392	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	825	LEU	0	-0.082	-0.034	20.604	0.007	0.007	0.000	0.000	0.000	0.000
91	A	826	ILE	0	0.003	-0.002	22.553	0.007	0.007	0.000	0.000	0.000	0.000
92	A	827	ASN	0	-0.020	-0.003	25.600	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	828	PHE	0	0.023	0.000	22.061	0.011	0.011	0.000	0.000	0.000	0.000
94	A	829	ASN	0	0.026	0.003	27.580	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	830	ALA	0	-0.001	0.004	27.066	0.009	0.009	0.000	0.000	0.000	0.000
96	A	831	PRO	0	-0.018	-0.017	26.855	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	832	ASN	0	0.040	0.017	28.197	0.003	0.003	0.000	0.000	0.000	0.000
98	A	833	PRO	0	0.058	0.011	28.384	0.001	0.001	0.000	0.000	0.000	0.000
99	A	834	GLN	0	0.004	0.010	26.958	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	835	ASP	-1	-0.858	-0.929	24.027	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	836	ARG	1	0.765	0.874	23.698	0.006	0.006	0.000	0.000	0.000	0.000
102	A	837	LYS	1	0.923	0.968	24.445	0.124	0.124	0.000	0.000	0.000	0.000
103	A	838	LYS	1	0.922	0.980	16.906	0.224	0.224	0.000	0.000	0.000	0.000
104	A	839	PHE	0	0.034	0.009	18.272	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	840	THR	0	-0.051	-0.053	19.825	0.007	0.007	0.000	0.000	0.000	0.000
106	A	841	ASP	-1	-0.885	-0.945	20.889	-0.105	-0.105	0.000	0.000	0.000	0.000
107	A	842	ASP	-1	-0.776	-0.898	15.874	-0.195	-0.195	0.000	0.000	0.000	0.000
108	A	843	LEU	0	-0.061	-0.036	16.288	0.018	0.018	0.000	0.000	0.000	0.000
109	A	844	ARG	1	0.904	0.943	17.009	0.046	0.046	0.000	0.000	0.000	0.000
110	A	845	GLU	-1	-0.910	-0.937	14.849	-0.354	-0.354	0.000	0.000	0.000	0.000
111	A	846	SER	0	0.026	0.001	12.690	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	847	ILE	0	-0.069	-0.035	13.416	0.069	0.069	0.000	0.000	0.000	0.000
113	A	848	ALA	0	-0.045	-0.020	15.736	0.035	0.035	0.000	0.000	0.000	0.000
114	A	849	GLU	-1	-0.905	-0.953	9.829	-0.486	-0.486	0.000	0.000	0.000	0.000
115	A	850	VAL	0	-0.025	-0.010	10.949	0.064	0.064	0.000	0.000	0.000	0.000
116	A	851	GLN	0	-0.027	-0.020	12.753	0.068	0.068	0.000	0.000	0.000	0.000
117	A	852	GLU	-1	-0.884	-0.943	14.195	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	853	MET	0	-0.041	-0.022	7.850	0.051	0.051	0.000	0.000	0.000	0.000
119	A	854	GLU	-1	-0.842	-0.914	12.376	0.526	0.526	0.000	0.000	0.000	0.000
120	A	855	LYS	1	0.906	0.964	14.814	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	856	HIS	0	0.052	0.030	13.460	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	857	ARG	1	0.828	0.904	12.918	-0.431	-0.431	0.000	0.000	0.000	0.000
123	A	858	ILE	0	-0.055	-0.036	15.624	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	859	GLU	-1	-0.952	-0.991	19.172	0.022	0.022	0.000	0.000	0.000	0.000
125	A	860	SER	0	0.024	0.038	17.275	0.004	0.004	0.000	0.000	0.000	0.000
126	A	861	GLU	-1	-0.888	-0.959	18.337	0.318	0.318	0.000	0.000	0.000	0.000
127	A	862	LEU	0	-0.049	-0.021	20.729	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	863	GLU	-1	-0.941	-0.971	21.958	0.031	0.031	0.000	0.000	0.000	0.000
129	A	864	LYS	1	0.797	0.917	19.482	-0.266	-0.266	0.000	0.000	0.000	0.000
130	A	865	GLN	0	-0.086	-0.039	24.025	-0.012	-0.012	0.000	0.000	0.000	0.000

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