FMO DATABASE

FMODB ID: 555JZ

Calculation Name: 2OF5-H-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OF5

Chain ID: H

ChEMBL ID:

UniProt ID: P78560

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	100
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-735351.145149
FMO2-HF: Nuclear repulsion	696388.637744
FMO2-HF: Total energy	-38962.507405
FMO2-MP2: Total energy	-39077.20224

3D Structure Molmil

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:777:MET)

Summations of interaction energy for fragment #1(A: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.
-182.641	-175.583	6.402	-4.426	-9.029	-0.04

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.910

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	779	LEU	0	0.025	0.018	2.721	0.631	3.276	0.121	-1.243	-1.522	-0.006
12	A	788	THR	0	-0.036	-0.030	4.260	-11.569	-11.509	-0.001	-0.047	-0.012	0.000
13	A	789	GLN	0	0.036	-0.014	2.340	-29.797	-26.645	6.233	-2.780	-6.604	-0.032
14	A	790	SER	0	0.051	0.015	4.154	2.830	2.956	0.001	-0.035	-0.092	0.000
16	A	792	LEU	0	0.032	0.027	3.871	2.805	2.974	0.000	-0.030	-0.138	0.000
61	A	837	PHE	0	-0.010	-0.014	3.765	-8.058	-7.622	0.000	-0.167	-0.269	-0.001
64	A	840	ALA	0	-0.005	-0.008	2.987	-0.443	-0.137	0.049	-0.117	-0.237	-0.001
65	A	841	GLU	-1	-0.923	-0.953	5.011	-50.602	-50.438	-0.001	-0.007	-0.155	0.000
4	A	780	GLY	0	0.053	0.029	5.489	1.231	1.231	0.000	0.000	0.000	0.000
5	A	781	ASP	-1	-0.828	-0.901	9.171	-23.490	-23.490	0.000	0.000	0.000	0.000
6	A	782	ALA	0	-0.028	-0.033	12.138	-0.216	-0.216	0.000	0.000	0.000	0.000
7	A	783	GLU	-1	-0.947	-0.946	14.686	-14.957	-14.957	0.000	0.000	0.000	0.000
8	A	784	THR	0	-0.113	-0.078	12.904	0.841	0.841	0.000	0.000	0.000	0.000
9	A	785	GLY	0	0.102	0.076	12.727	0.463	0.463	0.000	0.000	0.000	0.000
10	A	786	PHE	0	-0.063	-0.056	7.386	-1.827	-1.827	0.000	0.000	0.000	0.000
11	A	787	LEU	0	-0.006	-0.003	5.565	1.197	1.197	0.000	0.000	0.000	0.000
15	A	791	ASN	0	0.062	0.072	6.982	1.274	1.274	0.000	0.000	0.000	0.000
17	A	793	LEU	0	-0.016	-0.021	6.673	3.026	3.026	0.000	0.000	0.000	0.000
18	A	794	SER	0	0.000	-0.007	8.635	3.644	3.644	0.000	0.000	0.000	0.000
19	A	795	VAL	0	-0.009	-0.013	9.551	1.864	1.864	0.000	0.000	0.000	0.000
20	A	796	ALA	0	-0.032	-0.025	9.932	1.755	1.755	0.000	0.000	0.000	0.000
21	A	797	GLY	0	0.022	0.009	11.797	1.766	1.766	0.000	0.000	0.000	0.000
22	A	798	ARG	1	0.783	0.903	14.346	19.175	19.175	0.000	0.000	0.000	0.000
23	A	799	LEU	0	-0.057	-0.021	13.492	0.947	0.947	0.000	0.000	0.000	0.000
24	A	800	GLY	0	0.066	0.019	16.936	0.275	0.275	0.000	0.000	0.000	0.000
25	A	801	LEU	0	-0.048	-0.039	19.048	-0.419	-0.419	0.000	0.000	0.000	0.000
26	A	802	ASP	-1	-0.794	-0.881	19.326	-15.623	-15.623	0.000	0.000	0.000	0.000
27	A	803	TRP	0	0.057	0.035	15.613	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	804	PRO	0	-0.048	-0.033	17.117	-0.444	-0.444	0.000	0.000	0.000	0.000
29	A	805	ALA	0	0.018	0.015	19.465	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	806	VAL	0	0.017	0.016	14.021	0.052	0.052	0.000	0.000	0.000	0.000
31	A	807	ALA	0	0.035	0.000	14.984	-0.419	-0.419	0.000	0.000	0.000	0.000
32	A	808	LEU	0	-0.049	-0.024	16.017	0.014	0.014	0.000	0.000	0.000	0.000
33	A	809	HIS	1	0.842	0.922	18.208	15.136	15.136	0.000	0.000	0.000	0.000
34	A	810	LEU	0	0.015	0.026	11.417	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	811	GLY	0	-0.013	0.010	14.800	-0.708	-0.708	0.000	0.000	0.000	0.000
36	A	812	VAL	0	-0.068	-0.029	14.032	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	813	SER	0	0.043	0.014	16.689	1.132	1.132	0.000	0.000	0.000	0.000
38	A	814	TYR	0	0.083	0.021	19.926	-0.326	-0.326	0.000	0.000	0.000	0.000
39	A	815	ARG	1	0.899	0.945	21.183	13.902	13.902	0.000	0.000	0.000	0.000
40	A	816	GLU	-1	-0.801	-0.888	17.049	-16.691	-16.691	0.000	0.000	0.000	0.000
41	A	817	VAL	0	0.000	0.004	18.102	-0.425	-0.425	0.000	0.000	0.000	0.000
42	A	818	GLN	0	-0.054	-0.029	19.276	0.206	0.206	0.000	0.000	0.000	0.000
43	A	819	ARG	1	0.735	0.833	15.020	19.014	19.014	0.000	0.000	0.000	0.000
44	A	820	ILE	0	0.023	0.017	14.351	0.238	0.238	0.000	0.000	0.000	0.000
45	A	821	ARG	1	0.952	0.978	17.868	13.814	13.814	0.000	0.000	0.000	0.000
46	A	822	HIS	0	-0.009	-0.002	20.615	0.522	0.522	0.000	0.000	0.000	0.000
47	A	823	GLU	-1	-0.885	-0.930	17.027	-17.502	-17.502	0.000	0.000	0.000	0.000
48	A	824	PHE	0	0.058	0.029	15.079	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	825	ARG	1	0.857	0.942	19.455	12.455	12.455	0.000	0.000	0.000	0.000
50	A	826	ASP	-1	-0.946	-0.977	22.458	-12.970	-12.970	0.000	0.000	0.000	0.000
51	A	827	ASP	-1	-0.847	-0.918	17.652	-17.354	-17.354	0.000	0.000	0.000	0.000
52	A	828	LEU	0	-0.004	-0.010	18.057	-0.622	-0.622	0.000	0.000	0.000	0.000
53	A	829	ASP	-1	-0.901	-0.943	15.221	-19.559	-19.559	0.000	0.000	0.000	0.000
54	A	830	GLU	-1	-0.885	-0.927	11.889	-25.906	-25.906	0.000	0.000	0.000	0.000
55	A	831	GLN	0	-0.053	-0.040	13.456	-1.150	-1.150	0.000	0.000	0.000	0.000
56	A	832	ILE	0	-0.012	0.006	12.478	-1.146	-1.146	0.000	0.000	0.000	0.000
57	A	833	ARG	1	0.873	0.911	9.649	21.225	21.225	0.000	0.000	0.000	0.000
58	A	834	HIS	0	0.075	0.048	8.843	-3.400	-3.400	0.000	0.000	0.000	0.000
59	A	835	MET	0	-0.078	-0.014	10.222	-1.810	-1.810	0.000	0.000	0.000	0.000
60	A	836	LEU	0	0.046	0.010	7.653	-0.932	-0.932	0.000	0.000	0.000	0.000
62	A	838	SER	0	0.033	0.009	5.847	-3.374	-3.374	0.000	0.000	0.000	0.000
63	A	839	TRP	0	-0.086	-0.044	6.702	2.275	2.275	0.000	0.000	0.000	0.000
66	A	842	ARG	1	0.814	0.898	6.131	28.955	28.955	0.000	0.000	0.000	0.000
67	A	843	GLN	0	-0.025	-0.017	7.336	5.692	5.692	0.000	0.000	0.000	0.000
68	A	844	ALA	0	0.007	0.019	5.909	-0.252	-0.252	0.000	0.000	0.000	0.000
69	A	845	GLY	0	0.023	0.012	6.930	-0.204	-0.204	0.000	0.000	0.000	0.000
70	A	846	GLN	0	-0.068	-0.023	10.063	-0.530	-0.530	0.000	0.000	0.000	0.000
71	A	847	PRO	0	0.061	0.034	12.750	-0.085	-0.085	0.000	0.000	0.000	0.000
72	A	848	GLY	0	0.075	0.050	12.825	-1.432	-1.432	0.000	0.000	0.000	0.000
73	A	849	ALA	0	-0.038	-0.024	8.992	0.425	0.425	0.000	0.000	0.000	0.000
74	A	850	VAL	0	0.063	0.014	7.971	-0.552	-0.552	0.000	0.000	0.000	0.000
75	A	851	GLY	0	0.038	0.025	10.297	1.140	1.140	0.000	0.000	0.000	0.000
76	A	852	LEU	0	0.001	-0.009	12.883	1.118	1.118	0.000	0.000	0.000	0.000
77	A	853	LEU	0	-0.021	-0.001	8.006	0.697	0.697	0.000	0.000	0.000	0.000
78	A	854	VAL	0	0.001	0.005	12.102	1.084	1.084	0.000	0.000	0.000	0.000
79	A	855	GLN	0	0.034	0.016	14.706	0.574	0.574	0.000	0.000	0.000	0.000
80	A	856	ALA	0	-0.035	-0.026	14.724	1.099	1.099	0.000	0.000	0.000	0.000
81	A	857	LEU	0	-0.014	-0.007	13.013	0.754	0.754	0.000	0.000	0.000	0.000
82	A	858	GLU	-1	-0.791	-0.880	16.975	-14.399	-14.399	0.000	0.000	0.000	0.000
83	A	859	GLN	0	-0.061	-0.031	19.823	1.285	1.285	0.000	0.000	0.000	0.000
84	A	860	SER	0	-0.067	-0.047	18.501	0.699	0.699	0.000	0.000	0.000	0.000
85	A	861	ASP	-1	-0.915	-0.948	21.030	-11.999	-11.999	0.000	0.000	0.000	0.000
86	A	862	ARG	1	0.745	0.854	18.474	15.869	15.869	0.000	0.000	0.000	0.000
87	A	863	GLN	0	0.007	-0.005	18.975	-0.978	-0.978	0.000	0.000	0.000	0.000
88	A	864	ASP	-1	-0.810	-0.910	19.974	-15.910	-15.910	0.000	0.000	0.000	0.000
89	A	865	VAL	0	-0.015	-0.003	14.077	-0.407	-0.407	0.000	0.000	0.000	0.000
90	A	866	ALA	0	0.008	0.004	15.364	-1.240	-1.240	0.000	0.000	0.000	0.000
91	A	867	GLU	-1	-0.892	-0.941	16.434	-14.300	-14.300	0.000	0.000	0.000	0.000
92	A	868	GLU	-1	-0.884	-0.925	13.480	-21.368	-21.368	0.000	0.000	0.000	0.000
93	A	869	VAL	0	-0.029	-0.020	10.702	-0.978	-0.978	0.000	0.000	0.000	0.000
94	A	870	ARG	1	0.860	0.903	12.958	15.210	15.210	0.000	0.000	0.000	0.000
95	A	871	ALA	0	0.018	0.020	15.683	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	872	VAL	0	-0.080	-0.054	11.180	-0.077	-0.077	0.000	0.000	0.000	0.000
97	A	873	LEU	0	-0.068	-0.012	10.807	-1.495	-1.495	0.000	0.000	0.000	0.000
98	A	874	GLU	-1	-0.940	-0.958	13.243	-15.550	-15.550	0.000	0.000	0.000	0.000
99	A	875	LEU	0	-0.148	-0.089	14.346	0.627	0.627	0.000	0.000	0.000	0.000
100	A	876	GLY	-1	-0.915	-0.934	14.980	-17.919	-17.919	0.000	0.000	0.000	0.000

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