FMO DATABASE

FMODB ID: G5991

Calculation Name: 5AFF-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AFF

Chain ID: C

ChEMBL ID:

UniProt ID: G0SHQ2

Base Structure: X-ray

Registration Date: 2023-09-24

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-971089.904515
FMO2-HF: Nuclear repulsion	923804.897415
FMO2-HF: Total energy	-47285.007099
FMO2-MP2: Total energy	-47423.190099

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(C:15:ILE)

Summations of interaction energy for fragment #1(C:15:ILE)

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.
19.746	-45.354	102.704	-14.666	-22.941	-0.114

Interaction energy analysis for fragmet #1(C:15:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : 0.023

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	C	17	LYS	1	0.898	0.951	3.605	-1.097	1.208	-0.013	-1.019	-1.274	0.001
4	C	18	LEU	0	0.031	0.045	5.480	0.359	0.359	0.000	0.000	0.000	0.000
5	C	19	VAL	0	-0.049	-0.042	8.072	-0.097	-0.097	0.000	0.000	0.000	0.000
6	C	20	LEU	0	0.027	0.023	10.688	0.105	0.105	0.000	0.000	0.000	0.000
7	C	21	ASN	0	-0.052	-0.045	14.083	-0.051	-0.051	0.000	0.000	0.000	0.000
8	C	22	ILE	0	0.016	0.010	16.666	0.020	0.020	0.000	0.000	0.000	0.000
9	C	23	SER	0	0.020	0.007	20.459	-0.004	-0.004	0.000	0.000	0.000	0.000
10	C	24	VAL	0	-0.052	-0.032	23.069	0.006	0.006	0.000	0.000	0.000	0.000
11	C	25	GLY	0	0.035	0.031	26.813	-0.005	-0.005	0.000	0.000	0.000	0.000
12	C	26	GLU	-1	-0.900	-0.952	29.096	0.029	0.029	0.000	0.000	0.000	0.000
13	C	27	SER	0	-0.042	-0.008	30.378	-0.005	-0.005	0.000	0.000	0.000	0.000
14	C	28	GLY	0	0.048	0.002	30.918	0.001	0.001	0.000	0.000	0.000	0.000
15	C	29	ASP	-1	-0.836	-0.918	31.135	-0.015	-0.015	0.000	0.000	0.000	0.000
16	C	30	ARG	1	1.006	0.989	28.675	-0.019	-0.019	0.000	0.000	0.000	0.000
17	C	31	LEU	0	0.015	0.023	24.943	0.000	0.000	0.000	0.000	0.000	0.000
18	C	32	THR	0	-0.006	-0.005	26.468	-0.011	-0.011	0.000	0.000	0.000	0.000
19	C	33	ARG	1	0.768	0.899	27.726	0.008	0.008	0.000	0.000	0.000	0.000
20	C	34	ALA	0	0.062	0.039	23.441	-0.007	-0.007	0.000	0.000	0.000	0.000
21	C	35	ALA	0	-0.015	-0.005	22.737	-0.010	-0.010	0.000	0.000	0.000	0.000
22	C	36	LYS	1	1.008	0.998	22.939	0.047	0.047	0.000	0.000	0.000	0.000
23	C	37	VAL	0	-0.036	-0.001	21.933	-0.014	-0.014	0.000	0.000	0.000	0.000
24	C	38	LEU	0	0.008	0.009	17.569	-0.016	-0.016	0.000	0.000	0.000	0.000
25	C	39	GLU	-1	-0.897	-0.941	19.287	-0.188	-0.188	0.000	0.000	0.000	0.000
26	C	40	GLN	0	-0.069	-0.031	20.750	-0.028	-0.028	0.000	0.000	0.000	0.000
27	C	41	LEU	0	-0.018	0.003	16.362	-0.009	-0.009	0.000	0.000	0.000	0.000
28	C	42	SER	0	-0.015	-0.028	15.738	-0.044	-0.044	0.000	0.000	0.000	0.000
29	C	43	GLY	0	-0.046	-0.028	17.266	-0.052	-0.052	0.000	0.000	0.000	0.000
30	C	44	GLN	0	-0.057	-0.041	14.099	-0.091	-0.091	0.000	0.000	0.000	0.000
31	C	45	THR	0	0.036	0.007	18.935	0.024	0.024	0.000	0.000	0.000	0.000
32	C	46	PRO	0	-0.063	-0.020	18.569	-0.022	-0.022	0.000	0.000	0.000	0.000
33	C	47	VAL	0	-0.009	0.023	16.935	0.004	0.004	0.000	0.000	0.000	0.000
34	C	48	TYR	0	0.014	-0.026	19.549	0.016	0.016	0.000	0.000	0.000	0.000
35	C	49	SER	0	-0.036	-0.025	20.076	0.007	0.007	0.000	0.000	0.000	0.000
36	C	66	ILE	0	0.006	0.006	23.983	-0.004	-0.004	0.000	0.000	0.000	0.000
37	C	67	ALA	0	0.032	-0.006	20.883	0.013	0.013	0.000	0.000	0.000	0.000
38	C	68	VAL	0	-0.054	0.003	20.399	-0.015	-0.015	0.000	0.000	0.000	0.000
39	C	69	HIS	0	0.055	0.020	15.194	-0.005	-0.005	0.000	0.000	0.000	0.000
40	C	70	VAL	0	0.026	0.015	14.881	-0.026	-0.026	0.000	0.000	0.000	0.000
41	C	71	THR	0	-0.049	-0.014	10.297	-0.042	-0.042	0.000	0.000	0.000	0.000
42	C	72	VAL	0	0.029	0.025	10.356	-0.026	-0.026	0.000	0.000	0.000	0.000
43	C	73	ARG	1	0.971	0.970	6.879	1.053	1.053	0.000	0.000	0.000	0.000
44	C	74	GLY	0	0.022	0.007	7.070	0.251	0.251	0.000	0.000	0.000	0.000
45	C	75	PRO	0	0.059	0.017	8.157	-0.017	-0.017	0.000	0.000	0.000	0.000
46	C	76	LYS	1	1.004	1.004	10.585	0.578	0.578	0.000	0.000	0.000	0.000
47	C	77	ALA	0	-0.043	0.004	7.728	0.103	0.103	0.000	0.000	0.000	0.000
48	C	78	GLU	-1	-0.904	-0.960	6.671	-0.982	-0.982	0.000	0.000	0.000	0.000
49	C	79	GLU	-1	-0.940	-0.971	9.006	-0.262	-0.262	0.000	0.000	0.000	0.000
50	C	80	ILE	0	-0.076	-0.051	12.646	0.096	0.096	0.000	0.000	0.000	0.000
51	C	81	LEU	0	-0.023	-0.005	7.181	0.120	0.120	0.000	0.000	0.000	0.000
52	C	82	GLU	-1	-0.862	-0.924	11.364	-0.016	-0.016	0.000	0.000	0.000	0.000
53	C	83	ARG	1	0.872	0.948	12.992	0.216	0.216	0.000	0.000	0.000	0.000
54	C	84	GLY	0	0.022	-0.006	15.214	0.016	0.016	0.000	0.000	0.000	0.000
55	C	85	LEU	0	-0.028	-0.028	10.855	0.057	0.057	0.000	0.000	0.000	0.000
56	C	86	LYS	1	0.883	0.966	15.013	0.052	0.052	0.000	0.000	0.000	0.000
57	C	87	VAL	0	0.039	0.017	17.937	0.017	0.017	0.000	0.000	0.000	0.000
58	C	88	LYS	1	0.842	0.946	17.344	-0.210	-0.210	0.000	0.000	0.000	0.000
59	C	89	GLU	-1	-0.883	-0.953	19.192	0.145	0.145	0.000	0.000	0.000	0.000
60	C	90	TYR	0	-0.071	-0.024	13.705	0.004	0.004	0.000	0.000	0.000	0.000
61	C	91	GLU	-1	-0.927	-0.945	16.980	0.227	0.227	0.000	0.000	0.000	0.000
62	C	92	LEU	0	-0.028	-0.005	13.431	0.018	0.018	0.000	0.000	0.000	0.000
63	C	93	ARG	1	0.900	0.932	17.292	-0.296	-0.296	0.000	0.000	0.000	0.000
64	C	94	ARG	1	0.978	0.949	16.689	-0.314	-0.314	0.000	0.000	0.000	0.000
65	C	95	ARG	1	0.955	0.983	16.739	-0.265	-0.265	0.000	0.000	0.000	0.000
66	C	96	ASN	0	0.031	0.024	14.736	-0.018	-0.018	0.000	0.000	0.000	0.000
67	C	97	PHE	0	0.025	0.005	9.932	0.049	0.049	0.000	0.000	0.000	0.000
68	C	98	SER	0	0.044	0.018	9.724	-0.093	-0.093	0.000	0.000	0.000	0.000
69	C	99	GLU	-1	-0.917	-0.990	11.937	0.739	0.739	0.000	0.000	0.000	0.000
70	C	100	THR	0	-0.031	-0.029	8.524	0.019	0.019	0.000	0.000	0.000	0.000
71	C	101	GLY	0	0.006	-0.022	8.457	0.412	0.412	0.000	0.000	0.000	0.000
72	C	102	ASN	0	-0.077	-0.018	6.031	0.394	0.394	0.000	0.000	0.000	0.000
73	C	103	PHE	0	0.042	0.027	6.324	-0.453	-0.453	0.000	0.000	0.000	0.000
74	C	104	GLY	0	0.053	0.035	9.453	0.016	0.016	0.000	0.000	0.000	0.000
75	C	105	PHE	0	-0.047	-0.023	11.913	0.008	0.008	0.000	0.000	0.000	0.000
76	C	106	GLY	0	0.086	0.054	15.594	-0.027	-0.027	0.000	0.000	0.000	0.000
77	C	107	ILE	0	-0.010	-0.029	18.023	0.013	0.013	0.000	0.000	0.000	0.000
78	C	108	SER	0	0.002	-0.025	20.496	-0.003	-0.003	0.000	0.000	0.000	0.000
79	C	109	GLU	-1	-0.832	-0.888	23.559	0.025	0.025	0.000	0.000	0.000	0.000
80	C	110	HIS	0	-0.026	0.001	21.870	0.008	0.008	0.000	0.000	0.000	0.000
81	C	111	ILE	0	0.054	0.005	22.831	-0.019	-0.019	0.000	0.000	0.000	0.000
82	C	112	ASP	-1	-0.909	-0.953	22.930	0.026	0.026	0.000	0.000	0.000	0.000
83	C	113	LEU	0	-0.063	-0.038	18.017	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	114	GLY	0	0.025	-0.007	21.300	-0.027	-0.027	0.000	0.000	0.000	0.000
85	C	115	ILE	0	-0.070	-0.008	20.836	-0.012	-0.012	0.000	0.000	0.000	0.000
86	C	116	LYS	1	1.005	0.991	24.873	0.097	0.097	0.000	0.000	0.000	0.000
87	C	117	TYR	0	0.009	0.011	28.056	0.001	0.001	0.000	0.000	0.000	0.000
88	C	118	ASP	-1	-0.806	-0.876	30.348	-0.060	-0.060	0.000	0.000	0.000	0.000
89	C	119	PRO	0	0.046	0.037	32.183	0.003	0.003	0.000	0.000	0.000	0.000
90	C	120	SER	0	-0.033	-0.027	34.030	0.001	0.001	0.000	0.000	0.000	0.000
91	C	121	ILE	0	-0.083	-0.081	27.967	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	122	GLY	0	-0.012	-0.019	30.653	0.006	0.006	0.000	0.000	0.000	0.000
93	C	123	ILE	0	0.001	0.001	26.982	-0.007	-0.007	0.000	0.000	0.000	0.000
94	C	124	TYR	0	-0.060	-0.037	24.317	0.006	0.006	0.000	0.000	0.000	0.000
95	C	125	GLY	0	0.060	0.043	23.004	-0.001	-0.001	0.000	0.000	0.000	0.000
96	C	126	MET	0	-0.045	-0.029	17.832	-0.022	-0.022	0.000	0.000	0.000	0.000
97	C	127	ASP	-1	-0.876	-0.915	15.342	0.204	0.204	0.000	0.000	0.000	0.000
98	C	128	PHE	0	-0.009	-0.018	12.538	-0.055	-0.055	0.000	0.000	0.000	0.000
99	C	129	TYR	0	-0.004	-0.023	7.458	0.235	0.235	0.000	0.000	0.000	0.000
100	C	130	CYS	0	0.061	0.042	5.769	-0.477	-0.477	0.000	0.000	0.000	0.000
101	C	131	CYS	0	-0.068	-0.031	3.304	-1.306	0.023	0.010	-0.776	-0.563	0.000
102	C	132	MET	0	0.094	0.024	1.588	23.992	-27.771	78.231	-16.680	-9.789	-0.058
103	C	133	THR	0	0.004	-0.011	1.721	1.382	-16.479	19.300	5.734	-7.174	-0.026
104	C	134	ARG	1	0.918	0.958	2.206	-4.150	-3.683	5.170	-1.848	-3.789	-0.031
105	C	155	THR	0	0.095	0.042	9.101	-0.081	-0.081	0.000	0.000	0.000	0.000
106	C	156	ARG	1	0.873	0.987	9.905	-0.486	-0.486	0.000	0.000	0.000	0.000
107	C	157	GLU	-1	-0.909	-0.965	11.826	0.618	0.618	0.000	0.000	0.000	0.000
108	C	158	GLU	-1	-0.851	-0.927	8.759	1.069	1.069	0.000	0.000	0.000	0.000
109	C	159	THR	0	0.004	0.002	6.632	0.023	0.023	0.000	0.000	0.000	0.000
110	C	160	ILE	0	-0.043	-0.013	8.434	-0.179	-0.179	0.000	0.000	0.000	0.000
111	C	161	ARG	1	0.910	0.941	11.429	-0.651	-0.651	0.000	0.000	0.000	0.000
112	C	162	TRP	0	0.022	0.026	4.083	-0.124	0.299	0.006	-0.077	-0.352	0.000
113	C	163	PHE	0	0.004	-0.005	8.594	-0.148	-0.148	0.000	0.000	0.000	0.000
114	C	164	LYS	1	0.912	0.944	9.519	-0.629	-0.629	0.000	0.000	0.000	0.000
115	C	165	GLN	0	-0.050	-0.007	10.223	-0.101	-0.101	0.000	0.000	0.000	0.000
116	C	166	ARG	1	0.933	0.976	6.369	0.124	0.124	0.000	0.000	0.000	0.000
117	C	167	PHE	0	0.042	0.036	7.244	0.081	0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:15:ILE)