FMO DATABASE

FMODB ID: LZN89

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	OptHSide
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	-735431.08004
FMO2-HF: Nuclear repulsion	696468.78841
FMO2-HF: Total energy	-38962.29163
FMO2-MP2: Total energy	-39077.167903

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.
-4.521	-0.414	9.275	-3.94	-9.443	-0.007

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 : -0.033 / q_NPA : -0.034

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	-0.028	-0.005	2.883	-0.966	1.593	1.189	-1.589	-2.160	0.004
4	H	780	GLY	0	0.038	0.022	5.872	-0.045	0.016	-0.001	-0.001	-0.058	0.000
5	H	781	ASP	-1	-0.815	-0.899	9.399	-0.222	-0.222	0.000	0.000	0.000	0.000
6	H	782	ALA	0	-0.010	-0.028	12.081	0.076	0.076	0.000	0.000	0.000	0.000
7	H	783	GLU	-1	-0.983	-0.970	13.726	0.007	0.007	0.000	0.000	0.000	0.000
8	H	784	THR	0	-0.113	-0.070	13.244	0.034	0.034	0.000	0.000	0.000	0.000
9	H	785	GLY	0	0.072	0.040	12.161	0.031	0.031	0.000	0.000	0.000	0.000
10	H	786	PHE	0	-0.049	-0.033	6.471	0.005	0.005	0.000	0.000	0.000	0.000
11	H	787	LEU	0	0.031	-0.007	5.939	0.073	0.073	0.000	0.000	0.000	0.000
12	H	788	THR	0	-0.056	-0.031	3.425	1.930	2.375	0.017	-0.129	-0.333	0.000
13	H	789	GLN	0	0.089	0.027	2.209	-2.126	-2.132	8.045	-1.952	-6.087	-0.010
14	H	790	SER	0	0.027	0.006	4.280	-0.324	-0.223	0.000	-0.034	-0.066	0.000
15	H	791	ASN	0	0.036	0.053	6.697	-0.164	-0.164	0.000	0.000	0.000	0.000
16	H	792	LEU	0	0.055	0.037	4.012	-0.554	-0.376	0.000	-0.026	-0.153	0.000
17	H	793	LEU	0	-0.025	-0.031	6.539	-0.325	-0.325	0.000	0.000	0.000	0.000
18	H	794	SER	0	-0.003	-0.010	8.017	-0.183	-0.183	0.000	0.000	0.000	0.000
19	H	795	VAL	0	-0.003	0.001	9.484	-0.101	-0.101	0.000	0.000	0.000	0.000
20	H	796	ALA	0	-0.028	-0.015	9.791	-0.096	-0.096	0.000	0.000	0.000	0.000
21	H	797	GLY	0	0.034	0.028	11.613	-0.069	-0.069	0.000	0.000	0.000	0.000
22	H	798	ARG	1	0.739	0.851	13.944	-0.425	-0.425	0.000	0.000	0.000	0.000
23	H	799	LEU	0	-0.031	-0.015	13.201	-0.046	-0.046	0.000	0.000	0.000	0.000
24	H	800	GLY	0	0.055	0.027	16.563	-0.005	-0.005	0.000	0.000	0.000	0.000
25	H	801	LEU	0	-0.055	-0.040	19.092	-0.001	-0.001	0.000	0.000	0.000	0.000
26	H	802	ASP	-1	-0.781	-0.877	19.376	0.228	0.228	0.000	0.000	0.000	0.000
27	H	803	TRP	0	0.071	0.033	15.556	0.000	0.000	0.000	0.000	0.000	0.000
28	H	804	PRO	0	-0.073	-0.041	17.215	-0.003	-0.003	0.000	0.000	0.000	0.000
29	H	805	ALA	0	0.030	0.010	19.214	-0.009	-0.009	0.000	0.000	0.000	0.000
30	H	806	VAL	0	0.024	0.020	14.268	-0.010	-0.010	0.000	0.000	0.000	0.000
31	H	807	ALA	0	0.037	-0.003	14.810	-0.009	-0.009	0.000	0.000	0.000	0.000
32	H	808	LEU	0	-0.055	-0.013	15.787	-0.031	-0.031	0.000	0.000	0.000	0.000
33	H	809	HIS	1	0.858	0.930	18.686	-0.170	-0.170	0.000	0.000	0.000	0.000
34	H	810	LEU	0	-0.006	0.022	11.721	-0.007	-0.007	0.000	0.000	0.000	0.000
35	H	811	GLY	0	0.002	0.011	14.979	-0.017	-0.017	0.000	0.000	0.000	0.000
36	H	812	VAL	0	-0.065	-0.023	14.213	-0.036	-0.036	0.000	0.000	0.000	0.000
37	H	813	SER	0	0.049	0.021	16.937	0.009	0.009	0.000	0.000	0.000	0.000
38	H	814	TYR	0	0.085	0.027	20.162	0.006	0.006	0.000	0.000	0.000	0.000
39	H	815	ARG	1	0.878	0.926	21.519	-0.007	-0.007	0.000	0.000	0.000	0.000
40	H	816	GLU	-1	-0.768	-0.890	17.456	0.008	0.008	0.000	0.000	0.000	0.000
41	H	817	VAL	0	-0.014	0.011	18.129	0.008	0.008	0.000	0.000	0.000	0.000
42	H	818	GLN	0	-0.074	-0.040	19.274	0.006	0.006	0.000	0.000	0.000	0.000
43	H	819	ARG	1	0.747	0.847	15.582	-0.033	-0.033	0.000	0.000	0.000	0.000
44	H	820	ILE	0	0.033	0.020	14.628	0.001	0.001	0.000	0.000	0.000	0.000
45	H	821	ARG	1	0.939	0.963	18.462	-0.106	-0.106	0.000	0.000	0.000	0.000
46	H	822	HIS	0	-0.027	-0.016	20.769	0.008	0.008	0.000	0.000	0.000	0.000
47	H	823	GLU	-1	-0.866	-0.916	17.131	0.075	0.075	0.000	0.000	0.000	0.000
48	H	824	PHE	0	0.053	0.020	15.643	0.008	0.008	0.000	0.000	0.000	0.000
49	H	825	ARG	1	0.801	0.905	20.072	-0.093	-0.093	0.000	0.000	0.000	0.000
50	H	826	ASP	-1	-0.899	-0.949	22.765	0.120	0.120	0.000	0.000	0.000	0.000
51	H	827	ASP	-1	-0.881	-0.944	18.114	0.264	0.264	0.000	0.000	0.000	0.000
52	H	828	LEU	0	-0.010	-0.007	18.499	0.003	0.003	0.000	0.000	0.000	0.000
53	H	829	ASP	-1	-0.830	-0.902	14.541	0.394	0.394	0.000	0.000	0.000	0.000
54	H	830	GLU	-1	-0.822	-0.894	12.305	0.416	0.416	0.000	0.000	0.000	0.000
55	H	831	GLN	0	-0.026	-0.011	13.858	-0.013	-0.013	0.000	0.000	0.000	0.000
56	H	832	ILE	0	-0.023	-0.015	12.187	-0.018	-0.018	0.000	0.000	0.000	0.000
57	H	833	ARG	1	0.789	0.872	9.585	-0.435	-0.435	0.000	0.000	0.000	0.000
58	H	834	HIS	0	0.077	0.058	9.215	-0.093	-0.093	0.000	0.000	0.000	0.000
59	H	835	MET	0	-0.077	-0.008	10.763	-0.091	-0.091	0.000	0.000	0.000	0.000
60	H	836	LEU	0	0.041	0.000	7.758	-0.055	-0.055	0.000	0.000	0.000	0.000
61	H	837	PHE	0	0.034	-0.005	3.712	-0.459	-0.022	0.004	-0.119	-0.323	-0.001
62	H	838	SER	0	0.012	0.007	5.952	-0.403	-0.403	0.000	0.000	0.000	0.000
63	H	839	TRP	0	-0.094	-0.056	7.222	-0.094	-0.094	0.000	0.000	0.000	0.000
64	H	840	ALA	0	0.025	0.012	3.183	-0.119	0.144	0.022	-0.085	-0.200	0.000
65	H	841	GLU	-1	-0.895	-0.930	4.971	-1.658	-1.589	-0.001	-0.005	-0.063	0.000
66	H	842	ARG	1	0.813	0.906	6.273	0.197	0.197	0.000	0.000	0.000	0.000
67	H	843	GLN	0	-0.029	-0.032	7.372	0.100	0.100	0.000	0.000	0.000	0.000
68	H	844	ALA	0	-0.046	-0.018	6.215	0.120	0.120	0.000	0.000	0.000	0.000
69	H	845	GLY	0	0.009	0.021	7.253	-0.153	-0.153	0.000	0.000	0.000	0.000
70	H	846	GLN	0	-0.070	-0.046	10.178	0.086	0.086	0.000	0.000	0.000	0.000
71	H	847	PRO	0	0.057	0.035	12.393	0.004	0.004	0.000	0.000	0.000	0.000
72	H	848	GLY	0	0.076	0.051	12.509	0.028	0.028	0.000	0.000	0.000	0.000
73	H	849	ALA	0	-0.022	-0.008	8.710	0.049	0.049	0.000	0.000	0.000	0.000
74	H	850	VAL	0	0.054	0.006	8.119	0.085	0.085	0.000	0.000	0.000	0.000
75	H	851	GLY	0	0.025	0.015	10.460	-0.032	-0.032	0.000	0.000	0.000	0.000
76	H	852	LEU	0	0.006	-0.007	13.067	-0.023	-0.023	0.000	0.000	0.000	0.000
77	H	853	LEU	0	-0.003	0.005	8.600	-0.025	-0.025	0.000	0.000	0.000	0.000
78	H	854	VAL	0	0.010	0.012	12.668	-0.039	-0.039	0.000	0.000	0.000	0.000
79	H	855	GLN	0	0.026	0.018	15.023	-0.046	-0.046	0.000	0.000	0.000	0.000
80	H	856	ALA	0	-0.027	-0.022	15.194	-0.034	-0.034	0.000	0.000	0.000	0.000
81	H	857	LEU	0	0.020	-0.006	12.967	-0.028	-0.028	0.000	0.000	0.000	0.000
82	H	858	GLU	-1	-0.786	-0.861	17.040	0.201	0.201	0.000	0.000	0.000	0.000
83	H	859	GLN	0	-0.050	-0.025	20.082	-0.032	-0.032	0.000	0.000	0.000	0.000
84	H	860	SER	0	-0.126	-0.077	18.882	-0.027	-0.027	0.000	0.000	0.000	0.000
85	H	861	ASP	-1	-0.946	-0.969	21.004	0.158	0.158	0.000	0.000	0.000	0.000
86	H	862	ARG	1	0.786	0.881	18.832	-0.271	-0.271	0.000	0.000	0.000	0.000
87	H	863	GLN	0	-0.030	-0.027	19.500	0.027	0.027	0.000	0.000	0.000	0.000
88	H	864	ASP	-1	-0.832	-0.909	20.063	0.297	0.297	0.000	0.000	0.000	0.000
89	H	865	VAL	0	-0.021	-0.007	14.219	0.014	0.014	0.000	0.000	0.000	0.000
90	H	866	ALA	0	-0.008	0.009	15.494	0.061	0.061	0.000	0.000	0.000	0.000
91	H	867	GLU	-1	-0.861	-0.942	16.680	0.242	0.242	0.000	0.000	0.000	0.000
92	H	868	GLU	-1	-0.870	-0.903	13.853	0.517	0.517	0.000	0.000	0.000	0.000
93	H	869	VAL	0	-0.015	-0.017	11.202	0.045	0.045	0.000	0.000	0.000	0.000
94	H	870	ARG	1	0.823	0.879	13.547	-0.227	-0.227	0.000	0.000	0.000	0.000
95	H	871	ALA	0	0.026	0.018	15.949	-0.016	-0.016	0.000	0.000	0.000	0.000
96	H	872	VAL	0	-0.050	-0.022	11.219	-0.004	-0.004	0.000	0.000	0.000	0.000
97	H	873	LEU	0	-0.084	-0.011	10.973	0.025	0.025	0.000	0.000	0.000	0.000
98	H	874	GLU	-1	-0.985	-0.986	13.293	0.125	0.125	0.000	0.000	0.000	0.000
99	H	875	LEU	0	-0.067	-0.047	13.815	-0.029	-0.029	0.000	0.000	0.000	0.000
100	H	876	GLY	0	-0.009	0.024	14.559	-0.005	-0.005	0.000	0.000	0.000	0.000

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