FMO DATABASE

FMODB ID: R88V8

Calculation Name: 5I4C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I4C

Chain ID: A

ChEMBL ID:

UniProt ID: P0DMC7

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1137217.691779
FMO2-HF: Nuclear repulsion	1087418.570864
FMO2-HF: Total energy	-49799.120916
FMO2-MP2: Total energy	-49946.132599

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:2:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-11.489	-6.372	1.241	-2.498	-3.862	0.004

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.024

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	A	4	MET	0	-0.021	0.003	3.850	-0.603	0.993	-0.014	-0.758	-0.825	0.001
4	A	5	ASN	0	-0.023	-0.007	6.182	-0.021	-0.021	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.001	-0.011	9.598	0.093	0.093	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.002	0.008	12.399	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.037	-0.015	16.113	0.040	0.040	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.006	-0.011	18.691	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.737	-0.901	22.068	0.084	0.084	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.862	-0.934	25.250	0.030	0.030	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.016	0.016	27.741	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.056	0.019	27.080	0.002	0.002	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.045	-0.032	26.286	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.010	0.007	23.393	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.013	0.005	22.131	0.008	0.008	0.000	0.000	0.000	0.000
16	A	17	PHE	0	-0.012	-0.004	21.345	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.009	0.000	21.288	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.009	0.004	17.190	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.816	0.869	17.088	0.097	0.097	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.746	0.856	16.482	0.120	0.120	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.045	-0.028	15.947	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.000	-0.029	12.147	0.015	0.015	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.802	-0.872	11.661	-0.268	-0.268	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.077	-0.027	12.648	-0.103	-0.103	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.079	-0.031	7.094	0.013	0.013	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.903	-0.949	3.505	-5.784	-5.196	0.003	-0.304	-0.287	-0.002
27	A	28	TRP	0	-0.025	-0.020	2.772	-0.162	1.275	0.267	-0.462	-1.243	0.001
28	A	29	VAL	0	0.004	0.009	4.849	0.089	0.075	-0.001	-0.015	0.030	0.000
29	A	30	ASN	0	-0.002	0.011	8.472	-0.166	-0.166	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.019	0.009	11.039	0.093	0.093	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.002	0.000	12.546	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.005	-0.009	15.326	0.012	0.012	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.774	-0.849	18.283	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.063	-0.038	19.851	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.841	-0.932	23.894	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.710	-0.852	26.640	0.018	0.018	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.017	-0.022	25.849	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.081	-0.068	26.417	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.035	-0.021	26.629	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.022	0.025	20.055	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.024	-0.007	22.349	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.036	-0.027	23.922	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.041	-0.038	22.275	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.039	0.040	17.360	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	46	PRO	0	-0.026	-0.013	18.321	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.800	0.904	19.098	0.024	0.024	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.005	0.017	16.085	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.880	-0.925	11.844	0.017	0.017	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.063	-0.040	11.098	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.014	-0.001	6.615	-0.111	-0.111	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.017	-0.014	9.523	0.051	0.051	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.006	0.004	12.217	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.013	-0.011	13.669	0.035	0.035	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.012	-0.012	17.483	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.806	-0.882	21.107	0.099	0.099	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.040	-0.035	24.613	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.026	-0.008	26.969	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.020	0.024	24.206	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.025	0.008	29.603	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.097	0.029	30.105	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.964	-0.954	31.582	0.026	0.026	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.838	0.912	31.518	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.009	-0.016	28.253	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.018	0.032	29.861	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.833	-0.920	28.551	0.059	0.059	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.021	-0.002	28.417	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.000	-0.012	27.352	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.036	-0.015	28.067	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.023	0.040	24.724	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.029	0.004	22.048	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.956	0.976	23.792	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	73	TYR	0	0.012	0.010	24.850	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.014	-0.003	19.696	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.879	0.944	17.703	-0.195	-0.195	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.886	0.954	21.812	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.057	-0.035	23.239	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.004	-0.007	17.880	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.020	0.015	18.111	0.010	0.010	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.044	-0.022	13.511	0.010	0.010	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.040	0.007	13.183	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.032	-0.001	11.953	0.026	0.026	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.012	-0.028	13.896	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.027	-0.017	13.253	0.032	0.032	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.011	0.008	17.443	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.001	0.001	19.533	0.022	0.022	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.021	-0.002	22.646	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	88	MET	0	0.029	0.024	25.931	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.042	-0.026	28.945	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.113	0.046	27.135	0.011	0.011	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.020	0.004	29.491	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.046	0.005	31.068	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.001	0.005	31.520	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.008	-0.011	28.958	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.012	0.005	26.070	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.024	0.026	27.043	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.003	0.013	28.426	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.021	-0.008	23.931	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.033	-0.015	22.631	0.009	0.009	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.907	-0.946	24.231	0.146	0.146	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.130	-0.064	24.189	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.874	-0.923	19.986	0.237	0.237	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.008	0.010	18.863	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.813	-0.905	13.858	0.265	0.265	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.014	-0.005	16.566	0.056	0.056	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.039	-0.006	17.740	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.010	0.000	17.525	0.026	0.026	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.011	0.011	20.847	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.851	0.900	23.015	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.035	-0.055	23.655	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.017	0.031	22.936	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.013	0.002	19.545	0.026	0.026	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.008	0.006	17.953	0.034	0.034	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.054	0.031	17.115	0.007	0.007	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.841	-0.918	16.621	0.344	0.344	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.006	0.001	14.692	0.074	0.074	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.046	0.028	11.577	0.111	0.111	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.834	0.924	10.954	-0.094	-0.094	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.005	-0.013	12.663	0.123	0.123	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.036	0.014	9.234	0.034	0.034	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.029	0.018	7.843	0.254	0.254	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.065	-0.033	8.873	0.165	0.165	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.049	0.012	9.838	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.025	0.002	2.549	-3.837	-2.327	0.986	-0.959	-1.537	0.004
124	A	125	LYS	1	0.864	0.956	6.816	-1.514	-1.514	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.012	0.011	9.219	-0.195	-0.195	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.785	0.891	11.323	-0.765	-0.765	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.859	0.913	13.483	-0.265	-0.265	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.007	-0.006	15.315	0.045	0.045	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.031	0.009	17.277	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.042	-0.008	20.966	0.014	0.014	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.955	-0.972	22.995	0.227	0.227	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)