FMO DATABASE

FMODB ID: 726JK

Calculation Name: 5O7H-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5O7H

Chain ID: B

ChEMBL ID:

UniProt ID: A4Y6G2

Base Structure: X-ray

Registration Date: 2023-06-21

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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1131305.813872
FMO2-HF: Nuclear repulsion	1077999.919364
FMO2-HF: Total energy	-53305.894509
FMO2-MP2: Total energy	-53463.171981

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(B:15:MET)

Summations of interaction energy for fragment #1(B:15: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.
-19.782	-14.012	13.482	-5.717	-13.532	-0.041

Interaction energy analysis for fragmet #1(B:15:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.004

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	B	17	GLU	-1	-0.827	-0.920	3.417	-2.596	-0.567	0.018	-1.050	-0.996	0.001
4	B	18	ALA	0	0.029	0.004	6.077	0.394	0.394	0.000	0.000	0.000	0.000
5	B	19	GLU	-1	-0.835	-0.901	2.387	-11.185	-7.274	4.817	-3.351	-5.377	-0.045
6	B	20	LEU	0	0.058	0.017	2.231	1.320	3.200	3.859	-1.863	-3.876	-0.004
7	B	21	SER	0	0.037	0.033	3.168	1.395	0.086	0.111	1.660	-0.462	-0.001
8	B	22	SER	0	0.009	-0.022	6.470	0.101	0.101	0.000	0.000	0.000	0.000
9	B	23	LYS	1	0.807	0.889	2.520	-4.498	-5.264	4.678	-1.108	-2.803	0.008
10	B	24	VAL	0	-0.004	-0.004	5.984	-0.919	-0.894	-0.001	-0.005	-0.018	0.000
11	B	25	PHE	0	0.032	0.023	8.266	-0.461	-0.461	0.000	0.000	0.000	0.000
12	B	26	THR	0	-0.023	-0.025	9.404	-0.352	-0.352	0.000	0.000	0.000	0.000
13	B	27	LYS	1	0.916	0.952	8.159	-1.343	-1.343	0.000	0.000	0.000	0.000
14	B	28	PHE	0	0.027	0.017	11.450	-0.166	-0.166	0.000	0.000	0.000	0.000
15	B	29	HIS	0	-0.003	-0.009	13.987	-0.119	-0.119	0.000	0.000	0.000	0.000
16	B	30	LYS	1	0.925	0.955	14.013	-0.431	-0.431	0.000	0.000	0.000	0.000
17	B	31	ALA	0	0.031	0.034	15.673	-0.070	-0.070	0.000	0.000	0.000	0.000
18	B	32	LEU	0	0.006	0.013	17.404	-0.055	-0.055	0.000	0.000	0.000	0.000
19	B	33	VAL	0	-0.033	-0.018	19.339	-0.038	-0.038	0.000	0.000	0.000	0.000
20	B	34	THR	0	-0.063	-0.047	18.962	-0.032	-0.032	0.000	0.000	0.000	0.000
21	B	35	LEU	0	-0.005	0.003	21.521	-0.022	-0.022	0.000	0.000	0.000	0.000
22	B	36	ASN	0	-0.046	-0.021	23.475	-0.016	-0.016	0.000	0.000	0.000	0.000
23	B	37	SER	0	0.001	0.013	23.429	-0.023	-0.023	0.000	0.000	0.000	0.000
24	B	38	HIS	1	0.959	0.969	24.863	-0.136	-0.136	0.000	0.000	0.000	0.000
25	B	39	LYS	1	0.969	0.987	26.290	-0.135	-0.135	0.000	0.000	0.000	0.000
26	B	40	ILE	0	-0.009	0.005	20.955	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	41	GLY	0	0.052	0.021	21.485	0.008	0.008	0.000	0.000	0.000	0.000
28	B	42	ILE	0	-0.028	-0.011	15.683	0.020	0.020	0.000	0.000	0.000	0.000
29	B	43	SER	0	0.012	-0.007	18.589	-0.044	-0.044	0.000	0.000	0.000	0.000
30	B	44	PHE	0	0.009	-0.004	13.868	0.021	0.021	0.000	0.000	0.000	0.000
31	B	45	PRO	0	-0.007	0.002	17.647	-0.021	-0.021	0.000	0.000	0.000	0.000
32	B	46	GLN	0	0.076	0.026	16.020	0.009	0.009	0.000	0.000	0.000	0.000
33	B	47	MET	0	-0.052	0.011	16.524	-0.016	-0.016	0.000	0.000	0.000	0.000
34	B	48	LYS	1	0.909	0.925	17.439	-0.111	-0.111	0.000	0.000	0.000	0.000
35	B	49	LEU	0	0.029	0.020	18.504	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	50	SER	0	0.047	0.033	13.742	0.003	0.003	0.000	0.000	0.000	0.000
37	B	51	LEU	0	-0.024	-0.009	8.653	0.033	0.033	0.000	0.000	0.000	0.000
38	B	52	GLY	0	0.021	0.005	13.355	-0.048	-0.048	0.000	0.000	0.000	0.000
39	B	53	GLN	0	-0.062	-0.032	10.495	0.098	0.098	0.000	0.000	0.000	0.000
40	B	54	LEU	0	-0.004	0.003	11.505	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	55	PHE	0	-0.027	-0.019	10.604	0.029	0.029	0.000	0.000	0.000	0.000
42	B	56	ARG	1	0.879	0.940	14.692	-0.167	-0.167	0.000	0.000	0.000	0.000
43	B	57	ILE	0	0.010	0.009	15.533	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	58	HIS	0	0.012	0.007	19.445	-0.034	-0.034	0.000	0.000	0.000	0.000
45	B	59	GLY	0	0.042	0.009	23.227	0.014	0.014	0.000	0.000	0.000	0.000
46	B	60	ASP	-1	-0.949	-0.949	24.218	0.136	0.136	0.000	0.000	0.000	0.000
47	B	93	GLN	0	0.027	0.011	25.494	0.010	0.010	0.000	0.000	0.000	0.000
48	B	94	TYR	0	0.016	-0.007	28.730	0.006	0.006	0.000	0.000	0.000	0.000
49	B	95	ARG	1	0.924	0.995	24.063	-0.131	-0.131	0.000	0.000	0.000	0.000
50	B	96	ILE	0	0.029	0.019	26.352	0.007	0.007	0.000	0.000	0.000	0.000
51	B	97	VAL	0	-0.035	-0.017	20.088	0.000	0.000	0.000	0.000	0.000	0.000
52	B	98	SER	0	0.039	0.032	23.250	0.002	0.002	0.000	0.000	0.000	0.000
53	B	99	VAL	0	-0.016	-0.008	20.287	0.011	0.011	0.000	0.000	0.000	0.000
54	B	100	LYS	1	0.883	0.956	21.303	-0.153	-0.153	0.000	0.000	0.000	0.000
55	B	101	ARG	1	0.942	0.962	21.555	-0.141	-0.141	0.000	0.000	0.000	0.000
56	B	102	SER	0	0.042	0.013	23.789	-0.013	-0.013	0.000	0.000	0.000	0.000
57	B	103	ASN	0	0.027	0.010	26.624	0.012	0.012	0.000	0.000	0.000	0.000
58	B	104	LEU	0	-0.022	0.006	28.836	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	105	SER	0	0.025	-0.006	25.440	0.006	0.006	0.000	0.000	0.000	0.000
60	B	106	LYS	1	1.070	1.034	23.688	-0.053	-0.053	0.000	0.000	0.000	0.000
61	B	107	ALA	0	0.032	0.026	25.886	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	108	LYS	1	0.893	0.929	27.930	-0.086	-0.086	0.000	0.000	0.000	0.000
63	B	109	LEU	0	0.020	0.029	30.751	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	110	LYS	1	1.002	1.000	28.963	-0.035	-0.035	0.000	0.000	0.000	0.000
65	B	111	ARG	1	0.960	0.979	31.803	-0.067	-0.067	0.000	0.000	0.000	0.000
66	B	112	LEU	0	-0.013	-0.010	33.546	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	113	ILE	0	0.015	0.007	34.786	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	114	ALA	0	-0.015	-0.010	35.441	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	115	ARG	1	0.905	0.965	36.911	-0.046	-0.046	0.000	0.000	0.000	0.000
70	B	116	GLY	0	0.059	0.039	39.691	0.000	0.000	0.000	0.000	0.000	0.000
71	B	117	SER	0	-0.081	-0.045	39.447	0.001	0.001	0.000	0.000	0.000	0.000
72	B	118	ILE	0	-0.056	-0.034	37.310	0.002	0.002	0.000	0.000	0.000	0.000
73	B	119	ASP	-1	-0.714	-0.844	40.641	0.024	0.024	0.000	0.000	0.000	0.000
74	B	120	LYS	1	0.996	0.996	40.919	-0.013	-0.013	0.000	0.000	0.000	0.000
75	B	121	ASP	-1	-0.812	-0.890	40.941	0.026	0.026	0.000	0.000	0.000	0.000
76	B	122	GLY	0	0.005	-0.003	40.695	0.002	0.002	0.000	0.000	0.000	0.000
77	B	123	GLU	-1	-0.812	-0.922	35.511	0.031	0.031	0.000	0.000	0.000	0.000
78	B	124	LYS	1	0.853	0.932	36.062	-0.020	-0.020	0.000	0.000	0.000	0.000
79	B	125	ARG	1	0.920	0.939	36.745	-0.029	-0.029	0.000	0.000	0.000	0.000
80	B	126	TYR	0	-0.034	-0.032	30.791	0.005	0.005	0.000	0.000	0.000	0.000
81	B	127	LYS	1	0.805	0.885	32.123	-0.025	-0.025	0.000	0.000	0.000	0.000
82	B	128	VAL	0	0.056	0.028	31.991	0.003	0.003	0.000	0.000	0.000	0.000
83	B	129	LYS	1	0.970	0.994	33.224	-0.050	-0.050	0.000	0.000	0.000	0.000
84	B	130	MET	0	-0.074	-0.046	27.989	0.006	0.006	0.000	0.000	0.000	0.000
85	B	131	LEU	0	-0.060	-0.034	27.042	0.005	0.005	0.000	0.000	0.000	0.000
86	B	132	GLY	0	0.055	0.052	29.047	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	133	GLN	0	-0.017	0.013	27.354	0.001	0.001	0.000	0.000	0.000	0.000
88	B	134	GLY	0	0.029	0.006	25.392	0.000	0.000	0.000	0.000	0.000	0.000
89	B	135	PHE	0	-0.088	-0.055	22.328	0.000	0.000	0.000	0.000	0.000	0.000
90	B	136	ASP	-1	-0.851	-0.917	21.972	0.105	0.105	0.000	0.000	0.000	0.000
91	B	137	ASN	0	-0.050	-0.035	20.744	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	138	PRO	0	0.051	0.022	16.195	0.009	0.009	0.000	0.000	0.000	0.000
93	B	139	TYR	0	-0.025	-0.019	13.082	0.004	0.004	0.000	0.000	0.000	0.000
94	B	140	LEU	0	0.017	0.007	8.822	0.027	0.027	0.000	0.000	0.000	0.000
95	B	141	ASP	-1	-0.801	-0.854	10.998	0.164	0.164	0.000	0.000	0.000	0.000
96	B	142	LEU	0	-0.031	0.001	10.160	0.184	0.184	0.000	0.000	0.000	0.000
97	B	143	PHE	0	0.073	0.019	6.327	-0.153	-0.153	0.000	0.000	0.000	0.000
98	B	144	SER	0	-0.013	-0.004	10.789	0.072	0.072	0.000	0.000	0.000	0.000
99	B	145	SER	0	0.047	0.018	12.977	-0.054	-0.054	0.000	0.000	0.000	0.000
100	B	146	SER	0	-0.004	-0.002	14.504	-0.033	-0.033	0.000	0.000	0.000	0.000
101	B	147	THR	0	-0.005	-0.009	17.503	-0.020	-0.020	0.000	0.000	0.000	0.000
102	B	148	GLY	0	0.026	0.028	16.053	-0.018	-0.018	0.000	0.000	0.000	0.000
103	B	149	GLN	0	-0.080	-0.032	16.091	-0.031	-0.031	0.000	0.000	0.000	0.000
104	B	150	VAL	0	0.023	0.004	11.558	0.050	0.050	0.000	0.000	0.000	0.000
105	B	151	TYR	0	-0.035	-0.017	13.972	-0.054	-0.054	0.000	0.000	0.000	0.000
106	B	152	ARG	1	0.845	0.908	14.538	-0.104	-0.104	0.000	0.000	0.000	0.000
107	B	153	LYS	1	0.788	0.929	15.501	-0.405	-0.405	0.000	0.000	0.000	0.000
108	B	154	PHE	0	0.027	0.006	16.166	0.025	0.025	0.000	0.000	0.000	0.000
109	B	155	PHE	0	-0.005	-0.002	14.227	0.013	0.013	0.000	0.000	0.000	0.000
110	B	156	GLU	-1	-0.832	-0.901	19.844	0.117	0.117	0.000	0.000	0.000	0.000
111	B	157	PHE	0	0.013	-0.014	18.855	0.015	0.015	0.000	0.000	0.000	0.000
112	B	158	SER	0	0.013	0.019	24.978	-0.012	-0.012	0.000	0.000	0.000	0.000
113	B	159	ASP	-1	-0.887	-0.950	27.305	0.099	0.099	0.000	0.000	0.000	0.000
114	B	160	ILE	0	0.004	-0.003	28.824	0.002	0.002	0.000	0.000	0.000	0.000
115	B	161	GLN	0	-0.009	0.004	31.134	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	162	ALA	0	-0.004	-0.003	34.296	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	163	HIS	0	-0.005	-0.015	36.215	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	164	PRO	0	-0.015	0.018	32.838	0.001	0.001	0.000	0.000	0.000	0.000
119	B	165	LEU	0	-0.025	-0.029	33.421	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	166	ASP	-1	-0.895	-0.947	33.106	0.105	0.105	0.000	0.000	0.000	0.000
121	B	167	GLY	0	0.021	0.032	31.568	0.003	0.003	0.000	0.000	0.000	0.000
122	B	168	GLU	-1	-0.959	-0.969	28.776	0.129	0.129	0.000	0.000	0.000	0.000
123	B	169	PHE	0	-0.049	-0.025	23.806	0.004	0.004	0.000	0.000	0.000	0.000
124	B	170	ASP	-1	-0.770	-0.904	21.885	0.275	0.275	0.000	0.000	0.000	0.000
125	B	171	SER	0	0.006	-0.009	20.750	0.010	0.010	0.000	0.000	0.000	0.000
126	B	172	TYR	0	-0.067	-0.049	16.128	0.032	0.032	0.000	0.000	0.000	0.000
127	B	173	GLY	0	0.032	0.042	18.300	0.033	0.033	0.000	0.000	0.000	0.000
128	B	174	LEU	0	-0.047	-0.033	18.980	-0.009	-0.009	0.000	0.000	0.000	0.000
129	B	175	SER	0	0.028	-0.005	22.378	-0.013	-0.013	0.000	0.000	0.000	0.000
130	B	176	LYS	1	0.815	0.889	26.091	-0.138	-0.138	0.000	0.000	0.000	0.000
131	B	177	THR	0	0.002	-0.013	28.826	-0.006	-0.006	0.000	0.000	0.000	0.000
132	B	178	ALA	0	0.053	0.037	28.103	-0.007	-0.007	0.000	0.000	0.000	0.000
133	B	179	THR	0	0.013	0.004	27.825	0.011	0.011	0.000	0.000	0.000	0.000
134	B	180	VAL	0	-0.069	-0.030	23.326	0.008	0.008	0.000	0.000	0.000	0.000
135	B	181	PRO	0	-0.011	-0.009	24.196	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:15:MET)