FMO DATABASE

FMODB ID: 948Y2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1127405.423282
FMO2-HF: Nuclear repulsion	1074101.81311
FMO2-HF: Total energy	-53303.610172
FMO2-MP2: Total energy	-53461.049519

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.
-17.517	-9.761	7.903	-4.703	-10.956	-0.033

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 : -0.009 / 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	-0.857	-0.959	3.027	-2.902	-0.274	0.132	-1.387	-1.374	-0.003
4	B	18	ALA	0	0.016	0.007	5.579	0.482	0.482	0.000	0.000	0.000	0.000
5	B	19	GLU	-1	-0.871	-0.936	2.208	-9.786	-6.673	5.327	-3.046	-5.393	-0.031
6	B	20	LEU	0	0.056	0.032	2.611	1.524	3.720	2.192	-1.413	-2.975	-0.001
7	B	21	SER	0	0.040	0.025	3.668	0.207	-0.865	0.044	1.370	-0.342	0.000
8	B	22	SER	0	0.012	-0.026	6.876	-0.054	-0.054	0.000	0.000	0.000	0.000
9	B	23	LYS	1	0.832	0.909	2.820	-3.325	-2.434	0.208	-0.227	-0.872	0.002
10	B	24	VAL	0	-0.002	0.003	6.428	-0.749	-0.749	0.000	0.000	0.000	0.000
11	B	25	PHE	0	0.049	0.030	8.604	-0.408	-0.408	0.000	0.000	0.000	0.000
12	B	26	THR	0	0.000	-0.001	10.023	-0.281	-0.281	0.000	0.000	0.000	0.000
13	B	27	LYS	1	0.902	0.944	8.424	-0.991	-0.991	0.000	0.000	0.000	0.000
14	B	28	PHE	0	0.009	0.009	11.729	-0.126	-0.126	0.000	0.000	0.000	0.000
15	B	29	HIS	0	-0.033	-0.013	14.159	-0.103	-0.103	0.000	0.000	0.000	0.000
16	B	30	LYS	1	0.933	0.949	14.673	-0.314	-0.314	0.000	0.000	0.000	0.000
17	B	31	ALA	0	0.024	0.032	16.512	-0.048	-0.048	0.000	0.000	0.000	0.000
18	B	32	LEU	0	0.011	0.012	18.070	-0.042	-0.042	0.000	0.000	0.000	0.000
19	B	33	VAL	0	-0.046	-0.014	19.840	-0.022	-0.022	0.000	0.000	0.000	0.000
20	B	34	THR	0	-0.049	-0.033	19.874	-0.024	-0.024	0.000	0.000	0.000	0.000
21	B	35	LEU	0	0.005	0.015	21.925	-0.015	-0.015	0.000	0.000	0.000	0.000
22	B	36	ASN	0	-0.026	-0.011	23.525	-0.012	-0.012	0.000	0.000	0.000	0.000
23	B	37	SER	0	-0.003	-0.002	24.200	-0.019	-0.019	0.000	0.000	0.000	0.000
24	B	38	HIS	1	0.957	0.979	25.338	-0.107	-0.107	0.000	0.000	0.000	0.000
25	B	39	LYS	1	0.989	0.985	26.955	-0.104	-0.104	0.000	0.000	0.000	0.000
26	B	40	ILE	0	-0.025	0.008	21.469	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	41	GLY	0	0.078	0.032	22.539	0.005	0.005	0.000	0.000	0.000	0.000
28	B	42	ILE	0	-0.043	-0.038	16.474	0.030	0.030	0.000	0.000	0.000	0.000
29	B	43	SER	0	-0.017	-0.010	18.903	-0.030	-0.030	0.000	0.000	0.000	0.000
30	B	44	PHE	0	0.021	-0.005	14.991	0.026	0.026	0.000	0.000	0.000	0.000
31	B	45	PRO	0	-0.037	-0.013	17.452	-0.023	-0.023	0.000	0.000	0.000	0.000
32	B	46	GLN	0	0.050	0.021	16.079	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	47	MET	0	-0.044	0.001	16.329	-0.015	-0.015	0.000	0.000	0.000	0.000
34	B	48	LYS	1	0.954	0.953	17.102	-0.079	-0.079	0.000	0.000	0.000	0.000
35	B	49	LEU	0	0.008	0.013	17.955	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	50	SER	0	0.043	0.023	13.178	0.013	0.013	0.000	0.000	0.000	0.000
37	B	51	LEU	0	-0.042	-0.010	8.604	0.044	0.044	0.000	0.000	0.000	0.000
38	B	52	GLY	0	0.023	0.007	13.081	-0.052	-0.052	0.000	0.000	0.000	0.000
39	B	53	GLN	0	0.024	0.014	10.619	0.102	0.102	0.000	0.000	0.000	0.000
40	B	54	LEU	0	-0.017	0.006	11.334	0.031	0.031	0.000	0.000	0.000	0.000
41	B	55	PHE	0	-0.034	-0.031	11.234	0.015	0.015	0.000	0.000	0.000	0.000
42	B	56	ARG	1	0.944	0.963	14.916	-0.144	-0.144	0.000	0.000	0.000	0.000
43	B	57	ILE	0	0.012	0.013	16.172	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	58	HIS	0	0.014	0.018	19.823	-0.021	-0.021	0.000	0.000	0.000	0.000
45	B	59	GLY	0	0.039	0.003	23.605	0.010	0.010	0.000	0.000	0.000	0.000
46	B	60	ASP	-1	-0.960	-0.955	24.139	0.100	0.100	0.000	0.000	0.000	0.000
47	B	93	GLN	0	-0.021	-0.020	25.850	0.005	0.005	0.000	0.000	0.000	0.000
48	B	94	TYR	0	-0.021	-0.022	29.107	0.004	0.004	0.000	0.000	0.000	0.000
49	B	95	ARG	1	0.987	1.014	23.201	-0.105	-0.105	0.000	0.000	0.000	0.000
50	B	96	ILE	0	0.056	0.043	26.771	0.004	0.004	0.000	0.000	0.000	0.000
51	B	97	VAL	0	-0.036	-0.009	20.463	0.000	0.000	0.000	0.000	0.000	0.000
52	B	98	SER	0	0.082	0.040	23.463	0.002	0.002	0.000	0.000	0.000	0.000
53	B	99	VAL	0	-0.043	-0.015	20.920	0.013	0.013	0.000	0.000	0.000	0.000
54	B	100	LYS	1	0.969	0.990	21.962	-0.132	-0.132	0.000	0.000	0.000	0.000
55	B	101	ARG	1	0.948	0.960	22.190	-0.127	-0.127	0.000	0.000	0.000	0.000
56	B	102	SER	0	-0.015	-0.065	24.344	-0.012	-0.012	0.000	0.000	0.000	0.000
57	B	103	ASN	0	0.013	0.006	27.005	0.010	0.010	0.000	0.000	0.000	0.000
58	B	104	LEU	0	-0.021	-0.006	28.848	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	105	SER	0	0.036	0.004	25.396	0.005	0.005	0.000	0.000	0.000	0.000
60	B	106	LYS	1	1.064	1.021	23.849	-0.060	-0.060	0.000	0.000	0.000	0.000
61	B	107	ALA	0	0.017	0.014	26.060	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	108	LYS	1	0.876	0.923	27.990	-0.078	-0.078	0.000	0.000	0.000	0.000
63	B	109	LEU	0	0.037	0.035	30.787	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	110	LYS	1	1.013	1.002	28.873	-0.042	-0.042	0.000	0.000	0.000	0.000
65	B	111	ARG	1	0.956	0.981	32.124	-0.058	-0.058	0.000	0.000	0.000	0.000
66	B	112	LEU	0	-0.043	-0.022	33.716	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	113	ILE	0	0.023	0.000	34.910	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	114	ALA	0	-0.012	0.006	35.788	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	115	ARG	1	0.882	0.934	36.730	-0.043	-0.043	0.000	0.000	0.000	0.000
70	B	116	GLY	0	0.072	0.058	39.686	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	117	SER	0	-0.075	-0.036	40.196	0.000	0.000	0.000	0.000	0.000	0.000
72	B	118	ILE	0	-0.060	-0.033	37.478	0.002	0.002	0.000	0.000	0.000	0.000
73	B	119	ASP	-1	-0.763	-0.853	40.882	0.023	0.023	0.000	0.000	0.000	0.000
74	B	120	LYS	1	0.994	0.986	41.224	-0.019	-0.019	0.000	0.000	0.000	0.000
75	B	121	ASP	-1	-0.898	-0.970	40.939	0.027	0.027	0.000	0.000	0.000	0.000
76	B	122	GLY	0	-0.024	-0.013	40.796	0.001	0.001	0.000	0.000	0.000	0.000
77	B	123	GLU	-1	-0.917	-0.978	36.600	0.032	0.032	0.000	0.000	0.000	0.000
78	B	124	LYS	1	0.926	0.959	36.161	-0.021	-0.021	0.000	0.000	0.000	0.000
79	B	125	ARG	1	1.009	1.007	37.025	-0.031	-0.031	0.000	0.000	0.000	0.000
80	B	126	TYR	0	-0.002	-0.002	31.036	0.005	0.005	0.000	0.000	0.000	0.000
81	B	127	LYS	1	0.929	0.946	31.672	-0.032	-0.032	0.000	0.000	0.000	0.000
82	B	128	VAL	0	0.043	0.033	32.066	0.003	0.003	0.000	0.000	0.000	0.000
83	B	129	LYS	1	0.971	0.998	33.298	-0.047	-0.047	0.000	0.000	0.000	0.000
84	B	130	MET	0	-0.087	-0.047	27.957	0.004	0.004	0.000	0.000	0.000	0.000
85	B	131	LEU	0	-0.026	-0.023	26.970	0.005	0.005	0.000	0.000	0.000	0.000
86	B	132	GLY	0	0.044	0.045	28.740	0.000	0.000	0.000	0.000	0.000	0.000
87	B	133	GLN	0	0.008	0.078	27.292	0.004	0.004	0.000	0.000	0.000	0.000
88	B	134	GLY	0	0.058	0.024	25.335	0.002	0.002	0.000	0.000	0.000	0.000
89	B	135	PHE	0	-0.123	-0.070	22.156	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	136	ASP	-1	-0.861	-0.923	21.625	0.094	0.094	0.000	0.000	0.000	0.000
91	B	137	ASN	0	-0.022	-0.014	20.939	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	138	PRO	0	0.038	0.021	16.176	0.007	0.007	0.000	0.000	0.000	0.000
93	B	139	TYR	0	-0.024	-0.022	13.416	0.002	0.002	0.000	0.000	0.000	0.000
94	B	140	LEU	0	0.012	0.000	9.142	0.040	0.040	0.000	0.000	0.000	0.000
95	B	141	ASP	-1	-0.819	-0.906	10.872	0.190	0.190	0.000	0.000	0.000	0.000
96	B	142	LEU	0	-0.045	0.006	10.618	0.154	0.154	0.000	0.000	0.000	0.000
97	B	143	PHE	0	0.070	0.016	6.759	-0.129	-0.129	0.000	0.000	0.000	0.000
98	B	144	SER	0	-0.023	-0.021	10.903	0.034	0.034	0.000	0.000	0.000	0.000
99	B	145	SER	0	0.027	0.011	13.418	-0.036	-0.036	0.000	0.000	0.000	0.000
100	B	146	SER	0	0.000	0.010	15.122	-0.018	-0.018	0.000	0.000	0.000	0.000
101	B	147	THR	0	-0.028	-0.027	18.198	-0.017	-0.017	0.000	0.000	0.000	0.000
102	B	148	GLY	0	0.033	0.032	16.347	-0.013	-0.013	0.000	0.000	0.000	0.000
103	B	149	GLN	0	-0.043	-0.013	16.881	-0.019	-0.019	0.000	0.000	0.000	0.000
104	B	150	VAL	0	0.043	0.019	12.034	0.035	0.035	0.000	0.000	0.000	0.000
105	B	151	TYR	0	-0.056	-0.018	14.562	-0.032	-0.032	0.000	0.000	0.000	0.000
106	B	152	ARG	1	0.910	0.970	15.119	-0.120	-0.120	0.000	0.000	0.000	0.000
107	B	153	LYS	1	0.852	0.940	15.841	-0.315	-0.315	0.000	0.000	0.000	0.000
108	B	154	PHE	0	0.022	0.002	16.630	0.020	0.020	0.000	0.000	0.000	0.000
109	B	155	PHE	0	-0.036	-0.019	15.086	0.009	0.009	0.000	0.000	0.000	0.000
110	B	156	GLU	-1	-0.945	-0.970	20.137	0.099	0.099	0.000	0.000	0.000	0.000
111	B	157	PHE	0	-0.028	-0.031	18.955	0.014	0.014	0.000	0.000	0.000	0.000
112	B	158	SER	0	0.045	0.031	25.053	-0.007	-0.007	0.000	0.000	0.000	0.000
113	B	159	ASP	-1	-0.894	-0.946	27.786	0.076	0.076	0.000	0.000	0.000	0.000
114	B	160	ILE	0	-0.045	-0.036	29.227	0.001	0.001	0.000	0.000	0.000	0.000
115	B	161	GLN	0	-0.083	-0.067	32.212	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	162	ALA	0	0.095	0.074	34.676	0.001	0.001	0.000	0.000	0.000	0.000
117	B	163	HIS	0	0.022	0.011	36.325	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	164	PRO	0	-0.017	0.007	33.630	0.001	0.001	0.000	0.000	0.000	0.000
119	B	165	LEU	0	-0.015	-0.029	34.256	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	166	ASP	-1	-0.861	-0.911	33.559	0.080	0.080	0.000	0.000	0.000	0.000
121	B	167	GLY	0	-0.011	0.026	31.048	0.005	0.005	0.000	0.000	0.000	0.000
122	B	168	GLU	-1	-1.000	-1.015	29.511	0.100	0.100	0.000	0.000	0.000	0.000
123	B	169	PHE	0	-0.041	-0.029	24.141	0.003	0.003	0.000	0.000	0.000	0.000
124	B	170	ASP	-1	-0.818	-0.930	22.948	0.213	0.213	0.000	0.000	0.000	0.000
125	B	171	SER	0	0.001	-0.018	21.042	0.006	0.006	0.000	0.000	0.000	0.000
126	B	172	TYR	0	-0.084	-0.049	16.789	0.021	0.021	0.000	0.000	0.000	0.000
127	B	173	GLY	0	0.032	0.036	18.978	0.024	0.024	0.000	0.000	0.000	0.000
128	B	174	LEU	0	-0.055	-0.028	19.641	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	175	SER	0	0.032	-0.006	22.802	-0.010	-0.010	0.000	0.000	0.000	0.000
130	B	176	LYS	1	0.922	0.962	26.533	-0.105	-0.105	0.000	0.000	0.000	0.000
131	B	177	THR	0	-0.013	-0.007	29.234	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	178	ALA	0	0.054	0.034	27.861	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	179	THR	0	0.008	0.004	28.231	0.006	0.006	0.000	0.000	0.000	0.000
134	B	180	VAL	0	-0.080	-0.035	24.087	0.007	0.007	0.000	0.000	0.000	0.000
135	B	181	PRO	0	-0.012	0.000	23.925	-0.007	-0.007	0.000	0.000	0.000	0.000

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