FMO DATABASE

FMODB ID: 948J2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-736600.394729
FMO2-HF: Nuclear repulsion	697637.381593
FMO2-HF: Total energy	-38963.013135
FMO2-MP2: Total energy	-39077.755729

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.
-4.797	-1.951	8.198	-3.35	-7.693	0.003

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 : -0.025 / q_NPA : -0.028

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	0.011	0.020	3.115	-0.572	2.011	0.597	-1.387	-1.793	0.004
4	H	780	GLY	0	0.039	0.010	6.127	-0.135	-0.135	0.000	0.000	0.000	0.000
5	H	781	ASP	-1	-0.837	-0.899	9.823	-0.414	-0.414	0.000	0.000	0.000	0.000
6	H	782	ALA	0	-0.033	-0.022	12.336	0.034	0.034	0.000	0.000	0.000	0.000
7	H	783	GLU	-1	-0.918	-0.942	14.611	-0.081	-0.081	0.000	0.000	0.000	0.000
8	H	784	THR	0	-0.114	-0.080	13.710	0.051	0.051	0.000	0.000	0.000	0.000
9	H	785	GLY	0	0.084	0.067	12.930	0.056	0.056	0.000	0.000	0.000	0.000
10	H	786	PHE	0	-0.051	-0.052	7.455	-0.020	-0.020	0.000	0.000	0.000	0.000
11	H	787	LEU	0	-0.016	-0.007	6.586	0.128	0.128	0.000	0.000	0.000	0.000
12	H	788	THR	0	-0.012	-0.026	3.804	0.556	0.669	0.002	-0.043	-0.071	0.000
13	H	789	GLN	0	0.060	0.003	2.423	-1.409	-2.091	7.585	-1.694	-5.209	-0.001
14	H	790	SER	0	0.029	0.014	3.932	-0.204	-0.083	0.006	-0.040	-0.087	0.000
15	H	791	ASN	0	0.035	0.064	6.844	-0.182	-0.182	0.000	0.000	0.000	0.000
16	H	792	LEU	0	0.043	0.027	3.876	-0.412	-0.195	0.002	-0.045	-0.174	0.000
17	H	793	LEU	0	-0.002	-0.013	6.842	-0.277	-0.277	0.000	0.000	0.000	0.000
18	H	794	SER	0	-0.020	-0.016	8.669	-0.158	-0.158	0.000	0.000	0.000	0.000
19	H	795	VAL	0	0.011	-0.001	9.845	-0.086	-0.086	0.000	0.000	0.000	0.000
20	H	796	ALA	0	-0.032	-0.018	9.959	-0.084	-0.084	0.000	0.000	0.000	0.000
21	H	797	GLY	0	0.024	0.011	11.772	-0.072	-0.072	0.000	0.000	0.000	0.000
22	H	798	ARG	1	0.741	0.851	14.254	-0.365	-0.365	0.000	0.000	0.000	0.000
23	H	799	LEU	0	-0.042	-0.020	13.660	-0.046	-0.046	0.000	0.000	0.000	0.000
24	H	800	GLY	0	0.069	0.024	17.043	-0.006	-0.006	0.000	0.000	0.000	0.000
25	H	801	LEU	0	-0.047	-0.040	19.220	0.006	0.006	0.000	0.000	0.000	0.000
26	H	802	ASP	-1	-0.788	-0.872	19.854	0.243	0.243	0.000	0.000	0.000	0.000
27	H	803	TRP	0	0.053	0.028	15.010	-0.005	-0.005	0.000	0.000	0.000	0.000
28	H	804	PRO	0	-0.045	-0.029	17.123	0.005	0.005	0.000	0.000	0.000	0.000
29	H	805	ALA	0	-0.004	0.005	19.430	-0.009	-0.009	0.000	0.000	0.000	0.000
30	H	806	VAL	0	0.072	0.040	14.574	-0.009	-0.009	0.000	0.000	0.000	0.000
31	H	807	ALA	0	0.010	-0.009	15.024	0.004	0.004	0.000	0.000	0.000	0.000
32	H	808	LEU	0	-0.050	-0.028	16.051	-0.017	-0.017	0.000	0.000	0.000	0.000
33	H	809	HIS	1	0.839	0.926	18.675	-0.193	-0.193	0.000	0.000	0.000	0.000
34	H	810	LEU	0	0.024	0.032	11.800	-0.010	-0.010	0.000	0.000	0.000	0.000
35	H	811	GLY	0	0.000	0.017	14.585	-0.008	-0.008	0.000	0.000	0.000	0.000
36	H	812	VAL	0	-0.078	-0.033	14.039	-0.031	-0.031	0.000	0.000	0.000	0.000
37	H	813	SER	0	0.050	0.015	16.687	0.000	0.000	0.000	0.000	0.000	0.000
38	H	814	TYR	0	0.082	0.017	19.941	0.010	0.010	0.000	0.000	0.000	0.000
39	H	815	ARG	1	0.875	0.934	21.156	-0.068	-0.068	0.000	0.000	0.000	0.000
40	H	816	GLU	-1	-0.761	-0.869	17.036	0.091	0.091	0.000	0.000	0.000	0.000
41	H	817	VAL	0	0.004	0.012	17.908	0.013	0.013	0.000	0.000	0.000	0.000
42	H	818	GLN	0	-0.074	-0.034	19.202	0.003	0.003	0.000	0.000	0.000	0.000
43	H	819	ARG	1	0.744	0.833	15.312	-0.133	-0.133	0.000	0.000	0.000	0.000
44	H	820	ILE	0	0.023	0.018	14.192	0.001	0.001	0.000	0.000	0.000	0.000
45	H	821	ARG	1	0.951	0.979	17.894	-0.152	-0.152	0.000	0.000	0.000	0.000
46	H	822	HIS	0	-0.015	0.001	20.557	0.001	0.001	0.000	0.000	0.000	0.000
47	H	823	GLU	-1	-0.850	-0.909	16.840	0.153	0.153	0.000	0.000	0.000	0.000
48	H	824	PHE	0	0.042	0.013	15.500	0.005	0.005	0.000	0.000	0.000	0.000
49	H	825	ARG	1	0.782	0.909	19.561	-0.141	-0.141	0.000	0.000	0.000	0.000
50	H	826	ASP	-1	-0.883	-0.949	22.560	0.159	0.159	0.000	0.000	0.000	0.000
51	H	827	ASP	-1	-0.864	-0.934	17.962	0.303	0.303	0.000	0.000	0.000	0.000
52	H	828	LEU	0	-0.016	-0.014	18.332	0.006	0.006	0.000	0.000	0.000	0.000
53	H	829	ASP	-1	-0.815	-0.884	14.738	0.454	0.454	0.000	0.000	0.000	0.000
54	H	830	GLU	-1	-0.819	-0.894	12.254	0.501	0.501	0.000	0.000	0.000	0.000
55	H	831	GLN	0	-0.075	-0.050	13.583	-0.003	-0.003	0.000	0.000	0.000	0.000
56	H	832	ILE	0	-0.032	-0.005	12.522	0.001	0.001	0.000	0.000	0.000	0.000
57	H	833	ARG	1	0.788	0.854	9.683	-0.465	-0.465	0.000	0.000	0.000	0.000
58	H	834	HIS	0	0.081	0.051	8.991	-0.032	-0.032	0.000	0.000	0.000	0.000
59	H	835	MET	0	-0.080	-0.007	10.246	-0.057	-0.057	0.000	0.000	0.000	0.000
60	H	836	LEU	0	0.033	0.001	7.883	-0.035	-0.035	0.000	0.000	0.000	0.000
61	H	837	PHE	0	0.014	-0.004	4.057	-0.066	0.223	0.000	-0.073	-0.216	0.000
62	H	838	SER	0	0.026	0.008	6.054	-0.262	-0.262	0.000	0.000	0.000	0.000
63	H	839	TRP	0	-0.100	-0.048	8.002	-0.083	-0.083	0.000	0.000	0.000	0.000
64	H	840	ALA	0	0.028	0.012	3.629	-0.266	-0.061	0.006	-0.068	-0.143	0.000
65	H	841	GLU	-1	-0.899	-0.942	5.241	-1.426	-1.426	0.000	0.000	0.000	0.000
66	H	842	ARG	1	0.779	0.877	5.941	-0.088	-0.088	0.000	0.000	0.000	0.000
67	H	843	GLN	0	-0.066	-0.046	7.288	-0.060	-0.060	0.000	0.000	0.000	0.000
68	H	844	ALA	0	0.013	0.027	5.606	0.134	0.134	0.000	0.000	0.000	0.000
69	H	845	GLY	0	0.012	-0.001	6.593	-0.333	-0.333	0.000	0.000	0.000	0.000
70	H	846	GLN	0	-0.054	-0.011	9.798	0.106	0.106	0.000	0.000	0.000	0.000
71	H	847	PRO	0	0.057	0.030	12.696	-0.024	-0.024	0.000	0.000	0.000	0.000
72	H	848	GLY	0	0.048	0.033	13.138	0.020	0.020	0.000	0.000	0.000	0.000
73	H	849	ALA	0	-0.004	-0.007	9.376	0.048	0.048	0.000	0.000	0.000	0.000
74	H	850	VAL	0	0.060	0.020	8.889	0.119	0.119	0.000	0.000	0.000	0.000
75	H	851	GLY	0	0.033	0.019	11.104	-0.006	-0.006	0.000	0.000	0.000	0.000
76	H	852	LEU	0	-0.015	-0.017	13.405	-0.018	-0.018	0.000	0.000	0.000	0.000
77	H	853	LEU	0	-0.001	0.005	8.787	-0.003	-0.003	0.000	0.000	0.000	0.000
78	H	854	VAL	0	-0.005	0.004	12.867	-0.034	-0.034	0.000	0.000	0.000	0.000
79	H	855	GLN	0	0.031	0.019	15.549	-0.027	-0.027	0.000	0.000	0.000	0.000
80	H	856	ALA	0	0.010	0.000	15.392	-0.028	-0.028	0.000	0.000	0.000	0.000
81	H	857	LEU	0	0.000	0.016	13.754	-0.020	-0.020	0.000	0.000	0.000	0.000
82	H	858	GLU	-1	-0.758	-0.847	17.748	0.154	0.154	0.000	0.000	0.000	0.000
83	H	859	GLN	0	-0.100	-0.054	20.658	-0.029	-0.029	0.000	0.000	0.000	0.000
84	H	860	SER	0	-0.100	-0.086	19.251	-0.016	-0.016	0.000	0.000	0.000	0.000
85	H	861	ASP	-1	-0.930	-0.955	21.606	0.148	0.148	0.000	0.000	0.000	0.000
86	H	862	ARG	1	0.752	0.859	19.093	-0.266	-0.266	0.000	0.000	0.000	0.000
87	H	863	GLN	0	-0.014	-0.023	19.687	0.032	0.032	0.000	0.000	0.000	0.000
88	H	864	ASP	-1	-0.812	-0.897	20.710	0.258	0.258	0.000	0.000	0.000	0.000
89	H	865	VAL	0	-0.014	0.005	14.839	0.012	0.012	0.000	0.000	0.000	0.000
90	H	866	ALA	0	0.005	0.002	16.315	0.040	0.040	0.000	0.000	0.000	0.000
91	H	867	GLU	-1	-0.868	-0.940	17.371	0.166	0.166	0.000	0.000	0.000	0.000
92	H	868	GLU	-1	-0.856	-0.894	15.058	0.372	0.372	0.000	0.000	0.000	0.000
93	H	869	VAL	0	-0.045	-0.036	11.784	0.019	0.019	0.000	0.000	0.000	0.000
94	H	870	ARG	1	0.813	0.880	13.854	-0.186	-0.186	0.000	0.000	0.000	0.000
95	H	871	ALA	0	0.029	0.020	16.493	-0.025	-0.025	0.000	0.000	0.000	0.000
96	H	872	VAL	0	-0.093	-0.053	11.507	-0.021	-0.021	0.000	0.000	0.000	0.000
97	H	873	LEU	0	-0.051	-0.007	11.406	0.010	0.010	0.000	0.000	0.000	0.000
98	H	874	GLU	-1	-0.933	-0.952	13.608	0.016	0.016	0.000	0.000	0.000	0.000
99	H	875	LEU	0	-0.121	-0.072	14.235	-0.030	-0.030	0.000	0.000	0.000	0.000
100	H	876	GLY	0	-0.028	-0.006	14.938	-0.027	-0.027	0.000	0.000	0.000	0.000

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