FMO DATABASE

FMODB ID: R93G8

Calculation Name: 5ISV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ISV

Chain ID: A

ChEMBL ID:

UniProt ID: P0A946

Base Structure: X-ray

Registration Date: 2023-09-20

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	156
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1464174.670938
FMO2-HF: Nuclear repulsion	1402848.750289
FMO2-HF: Total energy	-61325.920649
FMO2-MP2: Total energy	-61505.713332

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(A:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-9.048	-6.658	11.954	-5.917	-8.426	-0.04

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.030

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	3	THR	0	-0.005	-0.009	2.736	-2.789	0.013	3.432	-2.045	-4.188	-0.013
4	A	4	ILE	0	0.000	0.013	4.920	-0.203	-0.066	0.002	-0.069	-0.070	0.000
5	A	5	SER	0	-0.006	0.000	8.215	-0.223	-0.223	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.007	-0.019	10.308	0.089	0.089	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.053	-0.019	13.679	0.000	0.000	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.838	-0.907	15.725	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.026	-0.011	18.087	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.038	-0.030	17.939	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.830	-0.909	14.944	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.007	-0.006	17.731	0.032	0.032	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.020	-0.008	20.416	0.017	0.017	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.010	0.008	15.499	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.042	0.016	17.482	0.033	0.033	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.052	-0.042	18.590	0.026	0.026	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.011	0.002	16.658	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.018	-0.011	13.896	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.758	-0.851	17.972	0.226	0.226	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.058	-0.036	21.290	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.748	0.844	15.210	-0.281	-0.281	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.034	-0.012	18.532	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	HIS	1	0.770	0.871	20.479	-0.254	-0.254	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.055	0.026	23.992	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.058	-0.031	27.436	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.025	0.015	25.491	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.026	0.002	24.867	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.024	0.019	27.126	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.820	-0.918	26.588	0.060	0.060	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.948	0.963	28.083	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.006	0.004	28.567	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.050	0.025	21.615	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.042	-0.009	25.731	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.033	-0.031	27.544	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.064	-0.008	25.815	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.040	0.014	23.594	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.002	-0.002	24.079	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.838	-0.912	24.701	0.018	0.018	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.863	0.928	25.941	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.083	-0.040	22.761	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.006	0.020	18.338	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.010	0.007	18.642	0.034	0.034	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.050	0.024	13.556	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.052	-0.031	11.292	0.068	0.068	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.020	0.014	7.416	0.031	0.031	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.016	-0.004	6.755	0.036	0.036	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.034	-0.005	3.479	-0.447	0.282	0.013	-0.210	-0.532	0.000
48	A	48	ASN	0	-0.028	-0.021	1.965	-7.081	-8.611	8.506	-3.527	-3.449	-0.027
49	A	49	GLY	0	0.014	0.011	4.238	0.285	0.537	0.001	-0.066	-0.187	0.000
50	A	50	LYS	1	0.918	0.970	6.942	0.284	0.284	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.018	0.006	8.640	0.151	0.151	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.003	0.003	8.673	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.006	-0.008	10.741	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.011	-0.010	13.446	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.020	0.010	15.902	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.052	-0.018	18.350	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.076	0.020	20.468	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.063	-0.020	23.045	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.014	-0.008	23.670	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.031	-0.016	26.735	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.039	-0.025	30.475	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.861	-0.923	29.184	0.060	0.060	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.798	-0.877	29.394	0.096	0.096	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.013	0.010	24.714	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.020	-0.017	26.747	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.000	-0.005	21.051	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.039	-0.036	24.749	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.054	-0.051	23.198	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.017	0.029	17.257	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.034	-0.011	18.215	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.006	-0.012	12.809	0.045	0.045	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.754	-0.839	12.965	0.322	0.322	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.026	-0.001	14.186	0.092	0.092	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.863	-0.919	12.549	0.364	0.364	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.034	-0.024	7.326	0.085	0.085	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.054	-0.021	11.491	0.086	0.086	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.917	0.942	13.807	-0.502	-0.502	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.005	0.007	9.130	0.194	0.194	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.012	0.010	10.064	0.265	0.265	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.004	0.007	7.609	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.054	0.021	11.247	-0.094	-0.094	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.898	0.945	14.210	-0.595	-0.595	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.033	0.029	10.162	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.021	-0.006	12.191	-0.094	-0.094	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.028	-0.017	13.710	-0.096	-0.096	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.828	-0.934	14.760	0.574	0.574	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.007	0.011	10.728	-0.105	-0.105	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.057	-0.031	14.297	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.034	0.008	17.327	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.827	-0.911	15.713	0.089	0.089	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.841	-0.891	16.219	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.054	-0.045	18.113	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.920	-0.962	21.260	0.065	0.065	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.830	0.910	15.576	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.734	0.856	18.675	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.009	0.011	23.840	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.068	-0.030	24.773	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.056	0.040	26.930	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.064	-0.041	28.704	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.004	0.003	22.553	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.052	-0.030	26.756	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.007	0.002	24.388	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.796	-0.873	28.010	0.117	0.117	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.015	-0.004	26.677	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.809	0.881	28.854	-0.171	-0.171	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.036	0.014	30.196	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.050	-0.039	31.319	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.045	-0.018	23.945	0.021	0.021	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.066	0.017	27.430	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.013	-0.005	23.190	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.013	-0.006	22.798	0.023	0.023	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.043	0.021	23.842	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.038	0.030	25.353	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.065	-0.026	18.065	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.054	0.018	21.552	0.017	0.017	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.883	-0.936	24.057	0.206	0.206	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.127	-0.074	22.213	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.086	-0.047	18.732	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.021	0.024	22.894	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.073	-0.041	22.946	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.020	-0.006	27.792	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.903	-0.962	31.523	0.139	0.139	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.037	-0.008	33.489	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.017	-0.031	35.606	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.037	0.042	35.937	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.826	0.920	35.680	-0.112	-0.112	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.989	0.978	38.501	-0.081	-0.081	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.050	-0.042	39.634	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.031	0.025	34.361	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.039	-0.047	31.168	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.038	0.000	34.645	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.038	-0.001	34.149	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.009	-0.014	33.392	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.924	-0.938	36.139	0.113	0.113	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.016	-0.012	38.678	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.756	0.889	38.397	-0.096	-0.096	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.740	-0.830	32.509	0.166	0.166	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.814	-0.904	36.847	0.109	0.109	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.045	-0.011	33.519	0.010	0.010	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.020	0.014	31.573	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.019	-0.017	31.527	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	MET	0	-0.008	-0.004	28.143	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.029	0.010	29.923	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.004	0.007	23.871	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.016	-0.015	28.042	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.040	-0.010	23.249	0.014	0.014	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.033	0.011	26.610	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.054	-0.024	28.151	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.024	0.012	31.351	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.006	-0.024	34.206	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.899	-0.909	35.116	0.025	0.025	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.069	-0.025	36.404	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.023	-0.006	40.257	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.029	-0.042	41.387	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.017	-0.016	45.092	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.014	0.002	47.823	-0.002	-0.002	0.000	0.000	0.000	0.000

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