FMO DATABASE

FMODB ID: 988K2

Calculation Name: 5IX3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IX3

Chain ID: A

ChEMBL ID:

UniProt ID: U5NVV0

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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1866778.28121
FMO2-HF: Nuclear repulsion	1797697.751344
FMO2-HF: Total energy	-69080.529866
FMO2-MP2: Total energy	-69283.880339

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-16.321	-11.044	5.21	-4.852	-5.635	-0.04

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.018

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	2	LYS	1	0.836	0.898	3.717	-0.139	1.863	-0.029	-1.001	-0.972	0.005
4	A	3	LEU	0	-0.013	0.006	6.184	0.136	0.136	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.780	0.869	9.920	0.379	0.379	0.000	0.000	0.000	0.000
6	A	5	ALA	0	-0.001	0.002	11.799	0.061	0.061	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.015	-0.001	15.588	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.901	-0.958	17.110	-0.243	-0.243	0.000	0.000	0.000	0.000
9	A	8	TYR	0	0.027	0.016	19.506	0.009	0.009	0.000	0.000	0.000	0.000
10	A	9	SER	0	-0.017	-0.023	18.384	0.012	0.012	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.822	-0.891	16.389	-0.308	-0.308	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.012	0.003	19.134	0.023	0.023	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.021	0.013	21.556	0.018	0.018	0.000	0.000	0.000	0.000
14	A	13	PHE	0	0.029	0.011	15.634	0.014	0.014	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.009	-0.004	19.440	0.028	0.028	0.000	0.000	0.000	0.000
16	A	15	HIS	0	0.011	0.003	21.129	0.014	0.014	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.860	-0.921	19.585	0.035	0.035	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.015	0.002	17.533	0.021	0.021	0.000	0.000	0.000	0.000
19	A	18	ASN	0	-0.030	-0.018	21.149	0.028	0.028	0.000	0.000	0.000	0.000
20	A	19	ASN	0	-0.039	-0.015	24.319	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.906	-0.936	21.406	0.102	0.102	0.000	0.000	0.000	0.000
22	A	21	TYR	0	-0.115	-0.054	20.996	0.026	0.026	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.028	-0.024	27.208	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.079	-0.032	28.481	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	24	MET	0	0.036	0.025	29.800	0.000	0.000	0.000	0.000	0.000	0.000
26	A	25	SER	0	0.035	0.003	26.484	0.007	0.007	0.000	0.000	0.000	0.000
27	A	26	TYR	0	-0.030	-0.017	28.298	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	27	TRP	0	0.016	-0.004	22.833	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	28	PHE	0	-0.016	-0.024	26.277	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.935	-0.959	30.172	0.006	0.006	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.812	-0.862	32.234	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	31	PRO	0	-0.039	-0.020	31.957	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	32	TYR	0	-0.045	-0.031	25.436	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.942	-0.983	30.823	0.010	0.010	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.068	-0.057	30.475	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	35	LEU	0	0.020	0.009	25.369	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	36	THR	0	0.034	0.000	28.542	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.822	-0.873	31.647	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.014	0.008	24.522	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.028	-0.019	26.753	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	HIS	0	0.010	0.012	28.956	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.025	-0.012	30.345	0.000	0.000	0.000	0.000	0.000	0.000
43	A	42	PHE	0	-0.010	-0.011	22.914	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.875	-0.953	28.235	-0.092	-0.092	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.752	0.870	30.451	0.028	0.028	0.000	0.000	0.000	0.000
46	A	45	HIS	1	0.763	0.856	29.615	0.033	0.033	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.035	0.037	25.834	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.083	-0.053	26.880	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.787	-0.842	28.849	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.835	-0.910	26.779	-0.048	-0.048	0.000	0.000	0.000	0.000
51	A	50	SER	0	-0.020	-0.023	27.211	0.006	0.006	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.769	-0.870	25.037	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.761	0.862	20.587	0.037	0.037	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.786	0.877	19.233	0.038	0.038	0.000	0.000	0.000	0.000
55	A	54	PHE	0	-0.054	-0.029	13.785	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	55	ILE	0	0.018	0.022	12.414	0.057	0.057	0.000	0.000	0.000	0.000
57	A	56	VAL	0	-0.025	-0.025	9.347	-0.064	-0.064	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.784	-0.876	7.716	-0.837	-0.837	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.774	-0.867	3.990	-0.019	0.351	0.000	-0.100	-0.270	0.000
60	A	59	GLU	-1	-0.952	-0.993	2.270	-15.649	-12.881	5.240	-3.741	-4.267	-0.045
61	A	60	ASN	0	-0.056	-0.020	4.747	0.347	0.484	-0.001	-0.010	-0.126	0.000
62	A	61	GLN	0	-0.036	-0.031	7.663	0.216	0.216	0.000	0.000	0.000	0.000
63	A	62	VAL	0	-0.003	0.020	8.878	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.021	-0.018	9.241	0.089	0.089	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.025	-0.010	11.983	0.096	0.096	0.000	0.000	0.000	0.000
66	A	65	ILE	0	-0.026	0.015	14.206	-0.078	-0.078	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.001	-0.008	14.255	0.052	0.052	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.800	-0.886	16.987	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.051	-0.030	19.681	0.023	0.023	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.091	0.027	22.452	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.865	-0.932	26.087	0.029	0.029	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.102	-0.039	23.829	0.005	0.005	0.000	0.000	0.000	0.000
73	A	72	ASN	0	0.066	0.033	28.018	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	73	TYR	0	-0.015	-0.040	26.090	0.005	0.005	0.000	0.000	0.000	0.000
75	A	74	ILE	0	-0.034	-0.011	31.022	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	HIS	0	0.002	-0.017	33.612	0.003	0.003	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.775	0.886	27.158	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	77	ASN	0	-0.006	-0.011	27.916	0.007	0.007	0.000	0.000	0.000	0.000
79	A	78	CYS	0	0.023	0.021	24.156	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.800	-0.882	26.142	0.069	0.069	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.070	-0.042	18.185	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	81	GLN	0	-0.007	-0.015	21.474	0.012	0.012	0.000	0.000	0.000	0.000
83	A	82	ILE	0	-0.036	-0.021	15.491	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.011	0.021	17.897	0.020	0.020	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.066	-0.035	12.879	0.006	0.006	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.815	0.902	14.994	-0.091	-0.091	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.023	0.017	16.394	0.077	0.077	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.833	-0.917	15.927	0.195	0.195	0.000	0.000	0.000	0.000
89	A	88	PHE	0	-0.008	-0.007	11.100	0.071	0.071	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.062	-0.040	13.579	0.124	0.124	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.056	-0.047	15.796	0.013	0.013	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.919	0.969	10.460	-0.637	-0.637	0.000	0.000	0.000	0.000
93	A	92	GLY	0	0.018	0.016	10.080	0.271	0.271	0.000	0.000	0.000	0.000
94	A	93	TYR	0	0.008	-0.045	7.085	0.181	0.181	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.031	0.025	10.386	-0.130	-0.130	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.830	0.883	12.089	-0.624	-0.624	0.000	0.000	0.000	0.000
97	A	96	PHE	0	0.040	0.029	5.853	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.032	0.010	9.969	-0.118	-0.118	0.000	0.000	0.000	0.000
99	A	98	PHE	0	0.031	0.006	12.013	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.801	-0.864	10.726	0.676	0.676	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.804	0.883	8.478	-0.662	-0.662	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.047	0.036	12.671	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.009	0.020	15.880	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	103	ILE	0	-0.022	-0.002	13.377	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	104	TYR	0	0.005	-0.001	15.509	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.047	0.024	17.219	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	106	PHE	0	0.011	0.005	20.331	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	107	ASN	0	-0.017	-0.026	17.869	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.056	-0.013	15.871	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.009	0.010	20.288	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	110	ASN	0	-0.048	-0.012	22.953	0.007	0.007	0.000	0.000	0.000	0.000
112	A	111	MET	0	-0.005	0.020	24.214	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	112	HIS	0	-0.022	-0.022	25.989	0.007	0.007	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.808	0.879	27.133	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.011	0.002	22.125	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	115	TYR	0	-0.015	-0.018	25.385	0.010	0.010	0.000	0.000	0.000	0.000
117	A	116	LEU	0	0.017	0.024	22.801	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	117	TYR	0	0.040	0.017	26.313	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	VAL	0	-0.036	-0.014	25.751	0.008	0.008	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.783	-0.868	27.953	0.093	0.093	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.047	0.014	29.639	0.012	0.012	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.836	-0.912	31.643	0.108	0.108	0.000	0.000	0.000	0.000
123	A	122	ASN	0	-0.068	-0.033	24.764	0.021	0.021	0.000	0.000	0.000	0.000
124	A	123	LYS	1	0.900	0.928	26.327	-0.122	-0.122	0.000	0.000	0.000	0.000
125	A	124	LYS	1	0.999	1.001	19.908	-0.259	-0.259	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.015	0.001	21.562	0.025	0.025	0.000	0.000	0.000	0.000
127	A	126	ILE	0	0.036	0.021	22.241	0.011	0.011	0.000	0.000	0.000	0.000
128	A	127	HIS	0	-0.052	-0.028	22.773	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.041	-0.002	16.990	0.022	0.022	0.000	0.000	0.000	0.000
130	A	129	TYR	0	0.039	0.004	19.495	0.011	0.011	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.826	-0.912	21.622	0.187	0.187	0.000	0.000	0.000	0.000
132	A	131	SER	0	-0.139	-0.066	18.635	0.015	0.015	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.867	-0.943	15.797	0.435	0.435	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.006	0.007	19.520	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	134	PHE	0	-0.052	-0.026	20.481	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.868	0.922	24.866	-0.107	-0.107	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.004	-0.011	28.556	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.809	-0.858	31.072	0.077	0.077	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.003	0.005	33.557	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.036	-0.016	34.045	0.007	0.007	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.030	-0.003	34.364	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	141	LYS	1	0.864	0.896	37.131	-0.065	-0.065	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.961	-0.992	39.317	0.045	0.045	0.000	0.000	0.000	0.000
144	A	143	GLN	0	0.006	0.021	35.556	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	144	PHE	0	0.035	0.019	32.058	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	145	TYR	0	0.000	0.018	36.066	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	THR	0	0.002	-0.012	33.076	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.955	0.963	31.433	-0.084	-0.084	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.014	0.011	36.731	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.900	0.952	38.599	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	150	TYR	0	0.089	0.053	38.412	0.001	0.001	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.714	0.826	33.463	-0.089	-0.089	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.749	-0.853	36.305	0.067	0.067	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.032	-0.019	31.809	0.006	0.006	0.000	0.000	0.000	0.000
155	A	154	TYR	0	-0.043	-0.012	30.078	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	155	PHE	0	0.044	0.042	30.487	0.002	0.002	0.000	0.000	0.000	0.000
157	A	156	MET	0	-0.025	-0.022	26.073	0.004	0.004	0.000	0.000	0.000	0.000
158	A	157	SER	0	-0.042	-0.057	26.834	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	158	LEU	0	0.040	0.033	21.552	0.007	0.007	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.007	0.012	25.774	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	160	LYS	1	0.878	0.949	24.215	-0.046	-0.046	0.000	0.000	0.000	0.000
162	A	161	SER	0	-0.007	-0.025	25.503	0.005	0.005	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.849	-0.921	26.708	0.110	0.110	0.000	0.000	0.000	0.000
164	A	163	TYR	0	0.011	-0.002	16.680	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	ILE	0	-0.062	-0.025	22.371	0.012	0.012	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.050	-0.003	24.088	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)