FMO DATABASE

FMODB ID: 98Q92

Calculation Name: 5IFZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IFZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YCV4

Base Structure: X-ray

Registration Date: 2023-09-23

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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-886925.424771
FMO2-HF: Nuclear repulsion	843846.788406
FMO2-HF: Total energy	-43078.636365
FMO2-MP2: Total energy	-43203.53818

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:14:MET)

Summations of interaction energy for fragment #1(A:14: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.
-16.695	-7.124	10.417	-6.564	-13.424	-0.06

Interaction energy analysis for fragmet #1(A:14:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.012

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	16	VAL	0	-0.018	-0.016	3.727	-1.713	-0.189	-0.008	-0.648	-0.867	0.003
4	A	17	ALA	0	0.028	0.023	6.259	0.625	0.625	0.000	0.000	0.000	0.000
5	A	18	VAL	0	-0.030	-0.016	10.036	-0.090	-0.090	0.000	0.000	0.000	0.000
6	A	19	ALA	0	0.005	-0.007	12.389	0.122	0.122	0.000	0.000	0.000	0.000
7	A	20	GLY	0	0.046	0.008	16.052	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	21	ASP	-1	-0.770	-0.897	19.444	-0.250	-0.250	0.000	0.000	0.000	0.000
9	A	22	SER	0	0.000	-0.011	23.147	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	23	ALA	0	-0.095	-0.047	25.302	0.018	0.018	0.000	0.000	0.000	0.000
11	A	24	GLY	0	0.017	0.001	21.629	0.003	0.003	0.000	0.000	0.000	0.000
12	A	25	GLU	-1	-0.822	-0.894	20.246	-0.221	-0.221	0.000	0.000	0.000	0.000
13	A	26	GLY	0	0.024	0.009	20.235	0.000	0.000	0.000	0.000	0.000	0.000
14	A	27	LEU	0	-0.002	-0.004	18.451	0.008	0.008	0.000	0.000	0.000	0.000
15	A	28	ALA	0	0.016	0.007	16.270	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	29	LYS	1	0.797	0.888	15.645	0.193	0.193	0.000	0.000	0.000	0.000
17	A	30	VAL	0	0.005	0.007	16.694	0.003	0.003	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.021	-0.018	13.382	0.000	0.000	0.000	0.000	0.000	0.000
19	A	32	ALA	0	0.030	0.008	12.014	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	33	ASP	-1	-0.869	-0.924	12.184	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	34	HIS	0	-0.061	-0.046	12.627	0.107	0.107	0.000	0.000	0.000	0.000
22	A	35	LEU	0	-0.032	-0.015	8.499	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.842	0.904	8.030	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	37	ASP	-1	-0.915	-0.945	8.467	0.390	0.390	0.000	0.000	0.000	0.000
25	A	38	ARG	1	0.718	0.831	6.918	0.699	0.699	0.000	0.000	0.000	0.000
26	A	39	PHE	0	0.015	0.012	2.819	-1.434	-0.325	0.112	-0.268	-0.953	0.000
27	A	40	GLU	-1	-0.799	-0.872	3.241	2.515	3.379	0.007	-0.236	-0.636	0.000
28	A	41	VAL	0	-0.031	-0.015	5.247	-1.014	-0.997	-0.001	-0.010	-0.006	0.000
29	A	42	SER	0	-0.028	-0.008	8.183	0.343	0.343	0.000	0.000	0.000	0.000
30	A	43	GLU	-1	-0.778	-0.869	10.849	-0.428	-0.428	0.000	0.000	0.000	0.000
31	A	44	ILE	0	-0.069	-0.019	13.087	0.062	0.062	0.000	0.000	0.000	0.000
32	A	45	SER	0	-0.074	-0.069	16.530	0.034	0.034	0.000	0.000	0.000	0.000
33	A	57	ASN	0	-0.014	-0.026	23.504	0.020	0.020	0.000	0.000	0.000	0.000
34	A	58	LEU	0	-0.016	0.012	18.647	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	59	SER	0	0.048	0.010	17.992	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	60	ASP	-1	-0.848	-0.921	17.498	-0.412	-0.412	0.000	0.000	0.000	0.000
37	A	61	ARG	1	0.933	0.986	17.845	0.278	0.278	0.000	0.000	0.000	0.000
38	A	62	VAL	0	0.001	-0.003	12.858	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	63	ALA	0	0.027	0.004	13.387	-0.103	-0.103	0.000	0.000	0.000	0.000
40	A	64	SER	0	-0.044	-0.039	14.330	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	65	ALA	0	0.012	0.019	12.797	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	66	VAL	0	-0.036	-0.017	9.044	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	67	LEU	0	-0.073	-0.029	10.548	-0.119	-0.119	0.000	0.000	0.000	0.000
44	A	68	ASP	-1	-0.887	-0.927	12.755	-0.576	-0.576	0.000	0.000	0.000	0.000
45	A	69	GLY	0	0.009	0.012	8.757	0.081	0.081	0.000	0.000	0.000	0.000
46	A	70	THR	0	-0.100	-0.063	8.123	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	71	TYR	0	-0.043	-0.043	6.703	0.164	0.164	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.807	-0.885	2.494	-14.026	-10.006	3.946	-3.434	-4.533	-0.044
49	A	73	ARG	1	0.784	0.872	4.690	3.690	3.911	-0.001	-0.007	-0.213	0.000
50	A	74	ALA	0	-0.005	-0.003	6.801	0.176	0.176	0.000	0.000	0.000	0.000
51	A	75	ILE	0	0.017	0.010	9.750	0.040	0.040	0.000	0.000	0.000	0.000
52	A	76	LEU	0	-0.021	-0.009	12.353	0.104	0.104	0.000	0.000	0.000	0.000
53	A	77	VAL	0	0.015	0.009	16.070	0.033	0.033	0.000	0.000	0.000	0.000
54	A	78	CYS	0	-0.053	0.014	18.650	0.028	0.028	0.000	0.000	0.000	0.000
55	A	79	GLY	0	0.022	0.011	22.355	0.006	0.006	0.000	0.000	0.000	0.000
56	A	80	THR	0	-0.001	-0.028	24.978	0.000	0.000	0.000	0.000	0.000	0.000
57	A	81	GLY	0	0.084	0.034	21.046	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	82	ILE	0	0.024	0.005	21.580	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	83	GLY	0	0.006	0.005	23.693	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	84	VAL	0	0.059	0.010	19.402	0.000	0.000	0.000	0.000	0.000	0.000
61	A	85	CYS	0	-0.016	0.018	19.410	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	86	ILE	0	-0.014	-0.013	20.465	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	87	ALA	0	-0.014	-0.007	21.818	0.009	0.009	0.000	0.000	0.000	0.000
64	A	88	ALA	0	0.065	0.024	16.812	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	89	ASN	0	-0.063	-0.040	18.613	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	90	LYS	1	0.875	0.945	20.216	0.329	0.329	0.000	0.000	0.000	0.000
67	A	91	VAL	0	0.021	0.029	17.622	0.038	0.038	0.000	0.000	0.000	0.000
68	A	92	PRO	0	0.005	-0.009	18.985	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	93	GLY	0	0.041	0.027	16.770	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	94	ILE	0	-0.035	-0.004	13.112	-0.107	-0.107	0.000	0.000	0.000	0.000
71	A	95	ARG	1	0.806	0.909	12.798	0.933	0.933	0.000	0.000	0.000	0.000
72	A	96	ALA	0	-0.013	-0.014	14.264	-0.117	-0.117	0.000	0.000	0.000	0.000
73	A	97	ALA	0	0.042	0.025	15.766	0.080	0.080	0.000	0.000	0.000	0.000
74	A	98	LEU	0	-0.024	-0.002	17.000	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	99	THR	0	-0.007	-0.009	15.643	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	100	HIS	0	0.028	-0.006	18.572	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	101	ASP	-1	-0.786	-0.855	20.046	-0.347	-0.347	0.000	0.000	0.000	0.000
78	A	102	THR	0	0.076	0.019	16.955	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	103	TYR	0	0.028	0.029	17.202	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	104	SER	0	-0.046	-0.077	18.335	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	105	ALA	0	-0.009	-0.006	14.001	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	106	GLU	-1	-0.868	-0.918	13.648	-0.597	-0.597	0.000	0.000	0.000	0.000
83	A	107	ARG	1	0.858	0.937	14.429	0.373	0.373	0.000	0.000	0.000	0.000
84	A	108	ALA	0	0.027	0.009	14.372	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	109	ALA	0	0.007	0.015	10.483	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	110	LEU	0	0.017	0.006	12.181	0.040	0.040	0.000	0.000	0.000	0.000
87	A	111	SER	0	-0.069	-0.035	14.282	0.100	0.100	0.000	0.000	0.000	0.000
88	A	112	ASN	0	-0.057	-0.026	15.874	0.066	0.066	0.000	0.000	0.000	0.000
89	A	113	ASN	0	0.003	0.011	12.176	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	114	ALA	0	-0.013	0.006	12.211	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	115	GLN	0	0.054	0.015	9.350	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	116	ILE	0	-0.011	-0.008	9.394	-0.173	-0.173	0.000	0.000	0.000	0.000
93	A	117	ILE	0	0.025	0.030	11.606	0.113	0.113	0.000	0.000	0.000	0.000
94	A	118	THR	0	-0.051	-0.047	14.068	0.015	0.015	0.000	0.000	0.000	0.000
95	A	119	MET	0	0.022	0.010	14.305	0.046	0.046	0.000	0.000	0.000	0.000
96	A	120	GLY	0	0.027	0.003	19.279	0.014	0.014	0.000	0.000	0.000	0.000
97	A	121	ALA	0	0.007	0.010	22.112	0.011	0.011	0.000	0.000	0.000	0.000
98	A	122	ARG	1	0.899	0.955	23.423	0.213	0.213	0.000	0.000	0.000	0.000
99	A	123	VAL	0	-0.055	-0.025	24.971	0.014	0.014	0.000	0.000	0.000	0.000
100	A	124	ILE	0	-0.004	0.010	19.561	0.006	0.006	0.000	0.000	0.000	0.000
101	A	125	GLY	0	0.030	0.018	23.695	0.005	0.005	0.000	0.000	0.000	0.000
102	A	126	ALA	0	0.020	-0.003	20.421	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	127	GLU	-1	-0.774	-0.881	19.150	-0.250	-0.250	0.000	0.000	0.000	0.000
104	A	128	VAL	0	0.008	0.014	19.280	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	129	ALA	0	0.040	0.013	17.579	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	130	LYS	1	0.829	0.908	14.879	0.162	0.162	0.000	0.000	0.000	0.000
107	A	131	THR	0	-0.020	-0.010	14.108	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	132	ILE	0	-0.045	-0.018	14.888	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	133	ALA	0	0.007	0.001	11.102	-0.081	-0.081	0.000	0.000	0.000	0.000
110	A	134	ASP	-1	-0.756	-0.853	10.173	-0.864	-0.864	0.000	0.000	0.000	0.000
111	A	135	ALA	0	-0.012	-0.002	10.578	-0.084	-0.084	0.000	0.000	0.000	0.000
112	A	136	PHE	0	-0.023	-0.020	8.876	-0.064	-0.064	0.000	0.000	0.000	0.000
113	A	137	LEU	0	-0.028	-0.025	5.222	-0.135	-0.135	0.000	0.000	0.000	0.000
114	A	138	ALA	0	-0.024	-0.003	6.293	-0.367	-0.367	0.000	0.000	0.000	0.000
115	A	139	GLN	0	-0.018	-0.029	8.119	0.033	0.033	0.000	0.000	0.000	0.000
116	A	140	THR	0	-0.050	0.001	5.610	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	141	PHE	0	-0.046	-0.023	2.720	-4.950	-3.319	6.363	-1.948	-6.045	-0.019
118	A	142	ASP	-1	-0.931	-0.948	4.515	0.905	1.090	-0.001	-0.013	-0.171	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:MET)