FMO DATABASE

FMODB ID: MV93Z

Calculation Name: 3G98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G98

Chain ID: A

ChEMBL ID:

UniProt ID: O67323

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	111
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-875681.287027
FMO2-HF: Nuclear repulsion	833572.124787
FMO2-HF: Total energy	-42109.16224
FMO2-MP2: Total energy	-42233.684133

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:757:MET)

Summations of interaction energy for fragment #1(A:757:MET)

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.
-10.92	-8.862	19.7	-5.708	-16.052	-0.038

Interaction energy analysis for fragmet #1(A:757:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.021

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	759	GLU	-1	-0.866	-0.935	3.736	-6.134	-3.696	-0.010	-1.201	-1.227	-0.002
4	A	760	GLU	-1	-0.882	-0.929	6.079	-0.293	-0.293	0.000	0.000	0.000	0.000
5	A	761	ASN	0	-0.009	0.012	9.395	-0.110	-0.110	0.000	0.000	0.000	0.000
6	A	762	VAL	0	0.018	0.008	11.115	0.097	0.097	0.000	0.000	0.000	0.000
7	A	763	GLY	0	0.044	0.027	13.659	0.025	0.025	0.000	0.000	0.000	0.000
8	A	764	ASP	-1	-0.978	-0.989	16.487	-0.533	-0.533	0.000	0.000	0.000	0.000
9	A	765	PHE	0	-0.047	-0.028	12.053	0.008	0.008	0.000	0.000	0.000	0.000
10	A	766	THR	0	0.002	-0.014	7.471	0.097	0.097	0.000	0.000	0.000	0.000
11	A	767	LEU	0	-0.062	-0.019	6.321	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	768	HIS	0	0.031	0.020	2.079	-1.321	-2.383	3.543	-0.726	-1.755	-0.002
13	A	769	TYR	0	0.004	-0.018	2.704	-0.693	0.482	1.440	-0.502	-2.113	-0.004
14	A	770	GLY	0	-0.005	-0.010	2.060	-1.434	-3.207	9.397	-3.249	-4.376	-0.023
15	A	771	VAL	0	-0.015	0.007	3.048	0.794	-0.453	0.017	1.577	-0.348	-0.001
16	A	772	PHE	0	-0.014	-0.012	2.727	-1.436	-0.207	1.943	-0.819	-2.353	-0.003
17	A	773	GLU	-1	-0.884	-0.953	7.024	0.895	0.895	0.000	0.000	0.000	0.000
18	A	774	GLU	-1	-0.938	-0.981	10.509	0.688	0.688	0.000	0.000	0.000	0.000
19	A	775	VAL	0	-0.021	0.013	8.604	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	776	GLU	-1	-0.818	-0.897	11.757	0.471	0.471	0.000	0.000	0.000	0.000
21	A	777	PRO	0	-0.024	-0.019	12.595	0.080	0.080	0.000	0.000	0.000	0.000
22	A	778	GLU	-1	-0.898	-0.963	13.077	0.310	0.310	0.000	0.000	0.000	0.000
23	A	779	GLU	-1	-0.905	-0.946	11.578	0.617	0.617	0.000	0.000	0.000	0.000
24	A	780	LEU	0	-0.023	-0.010	7.299	0.122	0.122	0.000	0.000	0.000	0.000
25	A	781	ARG	1	0.930	0.963	8.454	-0.135	-0.135	0.000	0.000	0.000	0.000
26	A	782	ASN	0	0.029	0.008	10.139	-0.144	-0.144	0.000	0.000	0.000	0.000
27	A	783	LEU	0	0.002	0.010	4.316	-0.421	-0.117	0.010	-0.066	-0.248	0.000
28	A	784	ALA	0	0.000	-0.015	5.469	-0.168	-0.168	0.000	0.000	0.000	0.000
29	A	785	ASP	-1	-0.858	-0.930	6.527	-0.381	-0.381	0.000	0.000	0.000	0.000
30	A	786	MET	0	-0.004	-0.010	8.530	-0.167	-0.167	0.000	0.000	0.000	0.000
31	A	787	LEU	0	-0.003	-0.006	2.176	-0.652	-0.846	2.211	-0.339	-1.677	-0.003
32	A	788	ARG	1	0.735	0.866	6.239	-0.081	-0.081	0.000	0.000	0.000	0.000
33	A	789	GLN	0	-0.091	-0.045	8.370	0.022	0.022	0.000	0.000	0.000	0.000
34	A	790	ARG	1	0.910	0.986	8.266	1.136	1.136	0.000	0.000	0.000	0.000
35	A	791	THR	0	-0.046	-0.058	10.624	0.128	0.128	0.000	0.000	0.000	0.000
36	A	792	LYS	1	0.948	0.970	12.650	0.458	0.458	0.000	0.000	0.000	0.000
37	A	793	LYS	1	0.907	0.950	12.416	0.892	0.892	0.000	0.000	0.000	0.000
38	A	794	ASP	-1	-0.756	-0.843	7.562	-1.406	-1.406	0.000	0.000	0.000	0.000
39	A	795	VAL	0	0.015	0.001	8.119	0.266	0.266	0.000	0.000	0.000	0.000
40	A	796	VAL	0	0.001	0.006	2.846	-0.919	-0.527	0.082	-0.084	-0.391	0.000
41	A	797	PHE	0	-0.018	-0.023	4.788	0.654	0.740	-0.001	-0.006	-0.079	0.000
42	A	798	ILE	0	-0.001	0.006	3.072	-1.035	-0.325	1.068	-0.293	-1.485	0.000
43	A	799	ALA	0	-0.002	-0.016	5.754	-0.427	-0.427	0.000	0.000	0.000	0.000
44	A	800	SER	0	-0.043	-0.028	7.172	0.475	0.475	0.000	0.000	0.000	0.000
45	A	801	ARG	1	0.859	0.899	9.849	-0.924	-0.924	0.000	0.000	0.000	0.000
46	A	802	LYS	1	0.955	0.980	12.259	-0.517	-0.517	0.000	0.000	0.000	0.000
47	A	803	GLY	0	0.058	0.032	15.559	-0.078	-0.078	0.000	0.000	0.000	0.000
48	A	804	ASP	-1	-0.878	-0.941	16.885	0.436	0.436	0.000	0.000	0.000	0.000
49	A	805	LYS	1	0.834	0.910	17.531	-0.364	-0.364	0.000	0.000	0.000	0.000
50	A	806	ILE	0	0.022	0.018	10.605	0.064	0.064	0.000	0.000	0.000	0.000
51	A	807	ASN	0	-0.007	0.008	12.878	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	808	PHE	0	0.021	0.008	10.586	0.152	0.152	0.000	0.000	0.000	0.000
53	A	809	VAL	0	0.038	0.012	8.486	-0.106	-0.106	0.000	0.000	0.000	0.000
54	A	810	ILE	0	0.002	0.003	8.292	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	811	GLY	0	0.034	0.008	8.049	0.137	0.137	0.000	0.000	0.000	0.000
56	A	812	VAL	0	-0.022	0.004	8.433	-0.237	-0.237	0.000	0.000	0.000	0.000
57	A	813	SER	0	0.073	0.050	10.806	0.060	0.060	0.000	0.000	0.000	0.000
58	A	814	LYS	1	0.957	0.975	12.462	0.207	0.207	0.000	0.000	0.000	0.000
59	A	815	GLU	-1	-0.886	-0.965	15.845	-0.360	-0.360	0.000	0.000	0.000	0.000
60	A	816	ILE	0	-0.053	-0.012	12.218	0.028	0.028	0.000	0.000	0.000	0.000
61	A	817	SER	0	-0.021	-0.018	16.346	0.005	0.005	0.000	0.000	0.000	0.000
62	A	818	ASP	-1	-0.926	-0.959	17.243	-0.174	-0.174	0.000	0.000	0.000	0.000
63	A	819	LYS	1	0.870	0.944	17.630	0.373	0.373	0.000	0.000	0.000	0.000
64	A	820	VAL	0	0.036	0.022	12.784	0.004	0.004	0.000	0.000	0.000	0.000
65	A	821	ASN	0	0.094	0.047	15.391	0.010	0.010	0.000	0.000	0.000	0.000
66	A	822	ALA	0	0.055	0.009	13.322	0.016	0.016	0.000	0.000	0.000	0.000
67	A	823	LYS	1	0.876	0.936	14.876	0.100	0.100	0.000	0.000	0.000	0.000
68	A	824	GLU	-1	-0.953	-0.962	18.211	-0.116	-0.116	0.000	0.000	0.000	0.000
69	A	825	VAL	0	0.114	0.048	13.199	0.028	0.028	0.000	0.000	0.000	0.000
70	A	826	ILE	0	-0.090	-0.024	12.764	0.030	0.030	0.000	0.000	0.000	0.000
71	A	827	ARG	1	0.886	0.928	15.208	0.053	0.053	0.000	0.000	0.000	0.000
72	A	828	GLU	-1	-0.895	-0.939	17.064	-0.117	-0.117	0.000	0.000	0.000	0.000
73	A	829	VAL	0	0.022	0.009	12.095	0.034	0.034	0.000	0.000	0.000	0.000
74	A	830	GLY	0	0.040	0.014	15.114	0.065	0.065	0.000	0.000	0.000	0.000
75	A	831	LYS	1	0.957	0.982	17.012	0.010	0.010	0.000	0.000	0.000	0.000
76	A	832	VAL	0	-0.052	-0.016	16.241	0.024	0.024	0.000	0.000	0.000	0.000
77	A	833	LEU	0	0.063	0.046	12.372	0.031	0.031	0.000	0.000	0.000	0.000
78	A	834	LYS	1	0.889	0.940	16.815	-0.124	-0.124	0.000	0.000	0.000	0.000
79	A	835	GLY	0	0.023	-0.012	19.064	0.023	0.023	0.000	0.000	0.000	0.000
80	A	836	GLY	0	-0.026	0.007	19.759	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	837	GLY	0	0.054	0.005	17.422	0.023	0.023	0.000	0.000	0.000	0.000
82	A	838	GLY	0	-0.077	-0.027	17.587	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	839	GLY	0	0.033	0.019	17.273	0.021	0.021	0.000	0.000	0.000	0.000
84	A	840	ARG	1	0.906	0.939	17.060	0.071	0.071	0.000	0.000	0.000	0.000
85	A	841	ALA	0	0.017	0.006	16.603	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	842	ASP	-1	-0.823	-0.897	14.427	-0.184	-0.184	0.000	0.000	0.000	0.000
87	A	843	LEU	0	0.006	0.019	10.511	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	844	ALA	0	-0.046	-0.013	12.564	0.041	0.041	0.000	0.000	0.000	0.000
89	A	845	GLN	0	0.014	-0.010	12.430	-0.050	-0.050	0.000	0.000	0.000	0.000
90	A	846	GLY	0	0.020	-0.001	14.183	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	847	GLY	0	-0.012	0.018	15.220	0.071	0.071	0.000	0.000	0.000	0.000
92	A	848	GLY	0	-0.009	-0.018	16.946	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	849	LYS	1	0.875	0.932	18.045	-0.148	-0.148	0.000	0.000	0.000	0.000
94	A	850	ALA	0	-0.002	0.009	17.808	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	851	PRO	0	0.050	0.028	13.830	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	852	ASP	-1	-0.837	-0.899	13.113	0.612	0.612	0.000	0.000	0.000	0.000
97	A	853	LYS	1	0.809	0.910	14.595	-0.210	-0.210	0.000	0.000	0.000	0.000
98	A	854	PHE	0	0.031	0.014	6.066	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	855	PRO	0	0.043	0.017	10.146	-0.116	-0.116	0.000	0.000	0.000	0.000
100	A	856	GLU	-1	-0.910	-0.967	11.110	0.124	0.124	0.000	0.000	0.000	0.000
101	A	857	ALA	0	-0.027	-0.014	12.226	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	858	VAL	0	-0.007	0.003	7.863	-0.118	-0.118	0.000	0.000	0.000	0.000
103	A	859	LYS	1	0.948	0.976	10.868	-0.106	-0.106	0.000	0.000	0.000	0.000
104	A	860	LEU	0	-0.014	-0.005	13.889	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	861	LEU	0	0.049	0.024	8.904	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	862	LYS	1	0.827	0.900	9.600	0.779	0.779	0.000	0.000	0.000	0.000
107	A	863	GLU	-1	-0.932	-0.960	13.244	-0.242	-0.242	0.000	0.000	0.000	0.000
108	A	864	ILE	0	-0.038	-0.018	15.299	0.008	0.008	0.000	0.000	0.000	0.000
109	A	865	LEU	0	-0.083	-0.049	10.756	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	866	SER	0	-0.022	-0.010	15.337	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	867	GLY	0	-0.042	0.000	17.875	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:757:MET)