FMO DATABASE

FMODB ID: 39JYL

Calculation Name: 2OF5-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OF5

Chain ID: H

ChEMBL ID:

UniProt ID: P78560

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-736206.52232
FMO2-HF: Nuclear repulsion	697245.342458
FMO2-HF: Total energy	-38961.179862
FMO2-MP2: Total energy	-39076.212538

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(H:777:MET)

Summations of interaction energy for fragment #1(H:777: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.
-3.171	-3.034	16.549	-6.545	-10.139	-0.019

Interaction energy analysis for fragmet #1(H:777:MET)

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 : -0.029

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

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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	H	779	LEU	0	-0.004	-0.001	2.965	-1.837	1.052	0.572	-1.579	-1.882	0.005
4	H	780	GLY	0	0.035	0.026	5.848	0.051	0.051	0.000	0.000	0.000	0.000
5	H	781	ASP	-1	-0.819	-0.890	9.379	-0.104	-0.104	0.000	0.000	0.000	0.000
6	H	782	ALA	0	-0.033	-0.041	12.063	0.069	0.069	0.000	0.000	0.000	0.000
7	H	783	GLU	-1	-0.970	-0.973	13.704	0.038	0.038	0.000	0.000	0.000	0.000
8	H	784	THR	0	-0.086	-0.059	13.222	0.011	0.011	0.000	0.000	0.000	0.000
9	H	785	GLY	0	0.072	0.048	12.150	0.016	0.016	0.000	0.000	0.000	0.000
10	H	786	PHE	0	-0.069	-0.037	6.395	0.008	0.008	0.000	0.000	0.000	0.000
11	H	787	LEU	0	0.055	0.004	5.810	0.030	0.030	0.000	0.000	0.000	0.000
12	H	788	THR	0	-0.041	-0.001	3.427	2.054	2.514	0.017	-0.126	-0.351	0.000
13	H	789	GLN	0	0.097	0.026	1.999	-0.159	-4.377	15.933	-4.596	-7.118	-0.024
14	H	790	SER	0	0.020	0.004	4.347	-0.249	-0.101	0.000	-0.058	-0.090	0.000
15	H	791	ASN	0	0.035	0.033	6.562	-0.112	-0.112	0.000	0.000	0.000	0.000
16	H	792	LEU	0	0.064	0.030	4.195	-0.537	-0.383	0.000	-0.017	-0.137	0.000
17	H	793	LEU	0	-0.049	-0.038	6.620	-0.330	-0.330	0.000	0.000	0.000	0.000
18	H	794	SER	0	-0.007	-0.020	8.069	-0.143	-0.143	0.000	0.000	0.000	0.000
19	H	795	VAL	0	-0.012	0.005	9.207	-0.073	-0.073	0.000	0.000	0.000	0.000
20	H	796	ALA	0	-0.016	-0.014	9.747	-0.075	-0.075	0.000	0.000	0.000	0.000
21	H	797	GLY	0	0.025	0.029	11.658	-0.048	-0.048	0.000	0.000	0.000	0.000
22	H	798	ARG	1	0.852	0.938	14.007	-0.303	-0.303	0.000	0.000	0.000	0.000
23	H	799	LEU	0	-0.051	-0.022	13.419	-0.023	-0.023	0.000	0.000	0.000	0.000
24	H	800	GLY	0	0.065	0.037	16.610	-0.011	-0.011	0.000	0.000	0.000	0.000
25	H	801	LEU	0	-0.054	-0.040	19.115	-0.005	-0.005	0.000	0.000	0.000	0.000
26	H	802	ASP	-1	-0.817	-0.917	19.501	0.134	0.134	0.000	0.000	0.000	0.000
27	H	803	TRP	0	0.075	0.039	15.882	0.004	0.004	0.000	0.000	0.000	0.000
28	H	804	PRO	0	-0.096	-0.053	17.232	-0.001	-0.001	0.000	0.000	0.000	0.000
29	H	805	ALA	0	0.027	0.006	19.224	-0.006	-0.006	0.000	0.000	0.000	0.000
30	H	806	VAL	0	0.029	0.017	14.340	-0.005	-0.005	0.000	0.000	0.000	0.000
31	H	807	ALA	0	0.045	-0.019	14.679	-0.003	-0.003	0.000	0.000	0.000	0.000
32	H	808	LEU	0	-0.065	-0.007	15.794	-0.024	-0.024	0.000	0.000	0.000	0.000
33	H	809	HIS	1	0.883	0.948	18.650	-0.112	-0.112	0.000	0.000	0.000	0.000
34	H	810	LEU	0	-0.008	0.014	11.532	-0.005	-0.005	0.000	0.000	0.000	0.000
35	H	811	GLY	0	-0.009	0.009	14.961	-0.015	-0.015	0.000	0.000	0.000	0.000
36	H	812	VAL	0	-0.065	-0.019	14.336	-0.031	-0.031	0.000	0.000	0.000	0.000
37	H	813	SER	0	0.050	0.022	16.941	0.014	0.014	0.000	0.000	0.000	0.000
38	H	814	TYR	0	0.075	0.017	20.178	-0.003	-0.003	0.000	0.000	0.000	0.000
39	H	815	ARG	1	0.918	0.954	21.849	0.031	0.031	0.000	0.000	0.000	0.000
40	H	816	GLU	-1	-0.803	-0.910	17.266	-0.065	-0.065	0.000	0.000	0.000	0.000
41	H	817	VAL	0	0.009	0.031	18.264	-0.001	-0.001	0.000	0.000	0.000	0.000
42	H	818	GLN	0	-0.068	-0.038	19.302	0.003	0.003	0.000	0.000	0.000	0.000
43	H	819	ARG	1	0.767	0.868	15.441	0.071	0.071	0.000	0.000	0.000	0.000
44	H	820	ILE	0	0.044	0.026	14.891	0.002	0.002	0.000	0.000	0.000	0.000
45	H	821	ARG	1	0.947	0.965	18.415	-0.034	-0.034	0.000	0.000	0.000	0.000
46	H	822	HIS	0	-0.044	-0.026	20.736	0.007	0.007	0.000	0.000	0.000	0.000
47	H	823	GLU	-1	-0.926	-0.960	17.605	-0.020	-0.020	0.000	0.000	0.000	0.000
48	H	824	PHE	0	0.080	0.042	15.513	0.002	0.002	0.000	0.000	0.000	0.000
49	H	825	ARG	1	0.838	0.926	20.026	-0.016	-0.016	0.000	0.000	0.000	0.000
50	H	826	ASP	-1	-0.950	-0.976	22.652	0.042	0.042	0.000	0.000	0.000	0.000
51	H	827	ASP	-1	-0.848	-0.917	17.928	0.086	0.086	0.000	0.000	0.000	0.000
52	H	828	LEU	0	-0.014	-0.007	18.365	-0.003	-0.003	0.000	0.000	0.000	0.000
53	H	829	ASP	-1	-0.857	-0.938	15.366	0.133	0.133	0.000	0.000	0.000	0.000
54	H	830	GLU	-1	-0.909	-0.946	12.480	0.075	0.075	0.000	0.000	0.000	0.000
55	H	831	GLN	0	0.005	-0.002	13.823	-0.016	-0.016	0.000	0.000	0.000	0.000
56	H	832	ILE	0	-0.011	-0.009	12.182	-0.019	-0.019	0.000	0.000	0.000	0.000
57	H	833	ARG	1	0.868	0.928	9.485	-0.119	-0.119	0.000	0.000	0.000	0.000
58	H	834	HIS	0	0.057	0.037	9.189	-0.105	-0.105	0.000	0.000	0.000	0.000
59	H	835	MET	0	-0.071	-0.002	10.714	-0.074	-0.074	0.000	0.000	0.000	0.000
60	H	836	LEU	0	0.033	-0.006	7.542	-0.046	-0.046	0.000	0.000	0.000	0.000
61	H	837	PHE	0	0.030	-0.004	3.995	-0.457	-0.106	0.001	-0.087	-0.265	0.000
62	H	838	SER	0	0.029	0.023	5.988	-0.440	-0.440	0.000	0.000	0.000	0.000
63	H	839	TRP	0	-0.075	-0.058	7.102	-0.046	-0.046	0.000	0.000	0.000	0.000
64	H	840	ALA	0	0.016	0.007	3.105	-0.028	0.239	0.027	-0.078	-0.216	0.000
65	H	841	GLU	-1	-0.906	-0.934	4.945	-1.858	-1.772	-0.001	-0.004	-0.080	0.000
66	H	842	ARG	1	0.811	0.914	6.273	0.386	0.386	0.000	0.000	0.000	0.000
67	H	843	GLN	0	-0.025	-0.030	7.134	0.190	0.190	0.000	0.000	0.000	0.000
68	H	844	ALA	0	-0.034	-0.012	6.166	0.139	0.139	0.000	0.000	0.000	0.000
69	H	845	GLY	0	0.016	0.025	7.204	-0.085	-0.085	0.000	0.000	0.000	0.000
70	H	846	GLN	0	-0.085	-0.051	10.113	0.047	0.047	0.000	0.000	0.000	0.000
71	H	847	PRO	0	0.050	0.035	12.325	0.008	0.008	0.000	0.000	0.000	0.000
72	H	848	GLY	0	0.081	0.049	12.442	0.030	0.030	0.000	0.000	0.000	0.000
73	H	849	ALA	0	-0.019	-0.003	8.695	0.036	0.036	0.000	0.000	0.000	0.000
74	H	850	VAL	0	0.050	0.003	8.134	0.067	0.067	0.000	0.000	0.000	0.000
75	H	851	GLY	0	0.018	0.013	10.460	-0.038	-0.038	0.000	0.000	0.000	0.000
76	H	852	LEU	0	0.019	-0.004	13.119	-0.025	-0.025	0.000	0.000	0.000	0.000
77	H	853	LEU	0	-0.019	0.007	8.755	-0.028	-0.028	0.000	0.000	0.000	0.000
78	H	854	VAL	0	0.011	0.005	12.640	-0.041	-0.041	0.000	0.000	0.000	0.000
79	H	855	GLN	0	0.052	0.030	15.023	-0.040	-0.040	0.000	0.000	0.000	0.000
80	H	856	ALA	0	-0.052	-0.030	15.180	-0.034	-0.034	0.000	0.000	0.000	0.000
81	H	857	LEU	0	0.016	-0.008	13.182	-0.027	-0.027	0.000	0.000	0.000	0.000
82	H	858	GLU	-1	-0.855	-0.935	17.103	0.165	0.165	0.000	0.000	0.000	0.000
83	H	859	GLN	0	-0.054	-0.030	20.143	-0.026	-0.026	0.000	0.000	0.000	0.000
84	H	860	SER	0	-0.152	-0.076	18.892	-0.021	-0.021	0.000	0.000	0.000	0.000
85	H	861	ASP	-1	-0.925	-0.965	21.053	0.104	0.104	0.000	0.000	0.000	0.000
86	H	862	ARG	1	0.797	0.893	18.940	-0.184	-0.184	0.000	0.000	0.000	0.000
87	H	863	GLN	0	0.048	0.015	19.578	0.027	0.027	0.000	0.000	0.000	0.000
88	H	864	ASP	-1	-0.876	-0.919	19.889	0.207	0.207	0.000	0.000	0.000	0.000
89	H	865	VAL	0	-0.013	-0.014	14.269	0.012	0.012	0.000	0.000	0.000	0.000
90	H	866	ALA	0	0.006	0.017	15.584	0.055	0.055	0.000	0.000	0.000	0.000
91	H	867	GLU	-1	-0.918	-0.981	16.775	0.199	0.199	0.000	0.000	0.000	0.000
92	H	868	GLU	-1	-0.958	-0.964	13.368	0.449	0.449	0.000	0.000	0.000	0.000
93	H	869	VAL	0	0.021	0.002	11.409	0.034	0.034	0.000	0.000	0.000	0.000
94	H	870	ARG	1	0.882	0.940	13.548	-0.187	-0.187	0.000	0.000	0.000	0.000
95	H	871	ALA	0	0.019	0.018	15.955	-0.011	-0.011	0.000	0.000	0.000	0.000
96	H	872	VAL	0	-0.030	-0.011	11.195	-0.015	-0.015	0.000	0.000	0.000	0.000
97	H	873	LEU	0	-0.074	-0.023	11.033	0.034	0.034	0.000	0.000	0.000	0.000
98	H	874	GLU	-1	-1.013	-0.996	13.295	0.115	0.115	0.000	0.000	0.000	0.000
99	H	875	LEU	0	-0.068	-0.047	13.819	-0.033	-0.033	0.000	0.000	0.000	0.000
100	H	876	GLY	0	-0.012	0.021	14.545	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:777:MET)